# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erk7324
_database_code_depnum_ccdc_archive 'CCDC 1418752'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H17 B F13 O3 P S'
_chemical_formula_weight         746.28

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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 '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                   10.0309(4)
_cell_length_b                   16.5754(6)
_cell_length_c                   17.7840(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.069(2)
_cell_angle_gamma                90.00
_cell_volume                     2940.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4905
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7469
_exptl_absorpt_correction_T_max  0.9502
_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            21204
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.65
_diffrn_reflns_theta_max         67.28
_reflns_number_total             5070
_reflns_number_gt                3628
_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 CF3 group 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)+(0.0373P)²+2.1956P] 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         5070
_refine_ls_number_parameters     471
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.036
_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 0.17306(7) 0.32592(5) 0.18911(4) 0.0405(2) Uani 1 1 d . . .
S1 S 0.56499(8) 0.28139(5) 0.28346(4) 0.0486(2) Uani 1 1 d . A .
O1 O 0.46301(19) 0.34693(12) 0.28836(11) 0.0430(5) Uani 1 1 d . . .
O2 O 0.5035(3) 0.20565(13) 0.26623(13) 0.0665(7) Uani 1 1 d . . .
O3 O 0.6743(2) 0.30603(16) 0.24533(14) 0.0731(7) Uani 1 1 d . . .
C1 C 0.3163(3) 0.38534(18) 0.16722(16) 0.0407(7) Uani 1 1 d . . .
H1 H 0.2826 0.4308 0.1345 0.049 Uiso 1 1 calc R . .
C2 C 0.3825(3) 0.32540(18) 0.11884(16) 0.0437(7) Uani 1 1 d . . .
H2 H 0.4500 0.3427 0.0897 0.052 Uiso 1 1 calc R . .
C3 C 0.3455(3) 0.24838(19) 0.11731(16) 0.0452(7) Uani 1 1 d . . .
C4 C 0.2329(3) 0.22816(18) 0.16278(18) 0.0492(8) Uani 1 1 d . . .
H4A H 0.2647 0.1964 0.2076 0.059 Uiso 1 1 calc R . .
H4B H 0.1624 0.1980 0.1325 0.059 Uiso 1 1 calc R . .
C5 C 0.4114(4) 0.1802(2) 0.0797(2) 0.0658(10) Uani 1 1 d . . .
H5A H 0.4823 0.2013 0.0522 0.099 Uiso 1 1 calc R . .
H5B H 0.3454 0.1529 0.0449 0.099 Uiso 1 1 calc R . .
H5C H 0.4491 0.1424 0.1178 0.099 Uiso 1 1 calc R . .
C6 C 0.6300(4) 0.2698(2) 0.3830(2) 0.0616(9) Uani 1 1 d D . .
F1 F 0.542(5) 0.280(4) 0.432(3) 0.120(17) Uani 0.061(11) 1 d PDU A 1
F2 F 0.721(4) 0.326(2) 0.389(3) 0.081(13) Uani 0.061(11) 1 d PDU A 1
F3 F 0.679(5) 0.1969(13) 0.388(2) 0.053(11) Uani 0.061(11) 1 d PDU A 1
F1A F 0.5377(3) 0.2367(3) 0.42054(15) 0.0871(12) Uani 0.939(11) 1 d PDU A 2
F2A F 0.6684(5) 0.33701(15) 0.4171(2) 0.0830(13) Uani 0.939(11) 1 d PDU A 2
F3A F 0.7356(5) 0.2207(3) 0.38522(18) 0.0853(11) Uani 0.939(11) 1 d PDU A 2
C11 C 0.1292(3) 0.32722(18) 0.28442(17) 0.0441(7) Uani 1 1 d . . .
C12 C 0.0356(3) 0.3823(2) 0.30606(18) 0.0532(8) Uani 1 1 d . . .
H12 H -0.0042 0.4197 0.2709 0.064 Uiso 1 1 calc R . .
C13 C 0.0012(4) 0.3818(2) 0.3794(2) 0.0661(10) Uani 1 1 d . . .
H13 H -0.0621 0.4190 0.3939 0.079 Uiso 1 1 calc R . .
C14 C 0.0588(4) 0.3275(3) 0.4309(2) 0.0712(11) Uani 1 1 d . . .
H14 H 0.0339 0.3268 0.4804 0.085 Uiso 1 1 calc R . .
C15 C 0.1534(4) 0.2738(2) 0.4101(2) 0.0658(10) Uani 1 1 d . . .
H15 H 0.1939 0.2372 0.4458 0.079 Uiso 1 1 calc R . .
C16 C 0.1888(3) 0.2736(2) 0.33741(18) 0.0510(8) Uani 1 1 d . . .
H16 H 0.2535 0.2369 0.3237 0.061 Uiso 1 1 calc R . .
C21 C 0.0294(3) 0.35159(18) 0.12453(17) 0.0438(7) Uani 1 1 d . . .
C22 C -0.0993(3) 0.33166(19) 0.14109(18) 0.0497(8) Uani 1 1 d . . .
H22 H -0.1115 0.3067 0.1873 0.060 Uiso 1 1 calc R . .
C23 C -0.2089(3) 0.3485(2) 0.0898(2) 0.0582(9) Uani 1 1 d . . .
H23 H -0.2955 0.3352 0.1013 0.070 Uiso 1 1 calc R . .
C24 C -0.1918(3) 0.3847(2) 0.0222(2) 0.0573(9) Uani 1 1 d . . .
H24 H -0.2670 0.3979 -0.0116 0.069 Uiso 1 1 calc R . .
C25 C -0.0657(4) 0.4018(2) 0.0036(2) 0.0618(9) Uani 1 1 d . . .
H25 H -0.0542 0.4240 -0.0439 0.074 Uiso 1 1 calc R . .
C26 C 0.0448(3) 0.3861(2) 0.05503(18) 0.0533(8) Uani 1 1 d . . .
H26 H 0.1311 0.3991 0.0427 0.064 Uiso 1 1 calc R . .
C31 C 0.3348(3) 0.48072(18) 0.29308(16) 0.0416(7) Uani 1 1 d . . .
F32 F 0.25663(19) 0.55873(10) 0.18560(10) 0.0584(5) Uani 1 1 d . . .
C32 C 0.2601(3) 0.54518(18) 0.26104(17) 0.0458(7) Uani 1 1 d . . .
F33 F 0.1146(2) 0.65712(12) 0.26436(12) 0.0730(6) Uani 1 1 d . . .
C33 C 0.1867(3) 0.59735(19) 0.3002(2) 0.0532(8) Uani 1 1 d . . .
F34 F 0.1137(2) 0.63707(14) 0.41580(14) 0.0894(7) Uani 1 1 d . . .
C34 C 0.1862(4) 0.5875(2) 0.3764(2) 0.0607(9) Uani 1 1 d . . .
F35 F 0.2605(3) 0.51619(14) 0.48701(11) 0.0865(7) Uani 1 1 d . . .
C35 C 0.2601(4) 0.5265(2) 0.41199(18) 0.0590(9) Uani 1 1 d . . .
F36 F 0.4020(2) 0.41703(12) 0.41121(10) 0.0648(5) Uani 1 1 d . . .
C36 C 0.3327(3) 0.47551(19) 0.37089(18) 0.0485(8) Uani 1 1 d . . .
C41 C 0.5429(3) 0.47323(17) 0.21300(16) 0.0422(7) Uani 1 1 d . . .
F42 F 0.64361(18) 0.47255(11) 0.33961(10) 0.0584(5) Uani 1 1 d . . .
C42 C 0.6500(3) 0.49235(18) 0.26678(16) 0.0431(7) Uani 1 1 d . . .
F43 F 0.86494(17) 0.54604(11) 0.30530(11) 0.0638(5) Uani 1 1 d . . .
C43 C 0.7637(3) 0.53117(18) 0.24988(19) 0.0480(8) Uani 1 1 d . . .
F44 F 0.88973(19) 0.59004(13) 0.15983(13) 0.0746(6) Uani 1 1 d . . .
C44 C 0.7765(3) 0.55507(19) 0.1771(2) 0.0522(8) Uani 1 1 d . . .
F45 F 0.6795(2) 0.56924(13) 0.05244(11) 0.0737(6) Uani 1 1 d . . .
C45 C 0.6714(3) 0.54305(19) 0.12304(18) 0.0516(8) Uani 1 1 d . . .
F46 F 0.46073(18) 0.49378(12) 0.08428(9) 0.0605(5) Uani 1 1 d . . .
C46 C 0.5582(3) 0.50283(18) 0.14184(17) 0.0447(7) Uani 1 1 d . . .
B1 B 0.4145(3) 0.4225(2) 0.23888(19) 0.0419(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 C11 1.796(3) . ?
P1 C21 1.797(3) . ?
P1 C4 1.807(3) . ?
P1 C1 1.818(3) . ?
S1 O3 1.409(2) . ?
S1 O2 1.418(2) . ?
S1 O1 1.501(2) . ?
S1 C6 1.831(4) . ?
O1 B1 1.578(4) . ?
C1 C2 1.513(4) . ?
C1 B1 1.646(4) . ?
C2 C3 1.329(4) . ?
C3 C4 1.495(4) . ?
C3 C5 1.501(4) . ?
C6 F2 1.302(15) . ?
C6 F3 1.304(14) . ?
C6 F2A 1.306(4) . ?
C6 F1 1.311(15) . ?
C6 F1A 1.317(4) . ?
C6 F3A 1.333(4) . ?
C11 C16 1.384(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.384(5) . ?
C13 C14 1.368(5) . ?
C14 C15 1.379(5) . ?
C15 C16 1.377(4) . ?
C21 C26 1.386(4) . ?
C21 C22 1.394(4) . ?
C22 C23 1.381(4) . ?
C23 C24 1.370(5) . ?
C24 C25 1.371(5) . ?
C25 C26 1.384(4) . ?
C31 C36 1.389(4) . ?
C31 C32 1.392(4) . ?
C31 B1 1.632(4) . ?
F32 C32 1.357(3) . ?
C32 C33 1.373(4) . ?
F33 C33 1.347(4) . ?
C33 C34 1.366(5) . ?
F34 C34 1.342(4) . ?
C34 C35 1.369(5) . ?
F35 C35 1.344(4) . ?
C35 C36 1.375(4) . ?
F36 C36 1.353(4) . ?
C41 C46 1.381(4) . ?
C41 C42 1.397(4) . ?
C41 B1 1.644(4) . ?
F42 C42 1.344(3) . ?
C42 C43 1.371(4) . ?
F43 C43 1.361(3) . ?
C43 C44 1.373(5) . ?
F44 C44 1.339(3) . ?
C44 C45 1.364(5) . ?
F45 C45 1.339(4) . ?
C45 C46 1.388(4) . ?
F46 C46 1.347(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 P1 C21 109.90(14) . . ?
C11 P1 C4 112.12(14) . . ?
C21 P1 C4 108.23(14) . . ?
C11 P1 C1 118.28(13) . . ?
C21 P1 C1 109.50(14) . . ?
C4 P1 C1 97.97(14) . . ?
O3 S1 O2 119.69(17) . . ?
O3 S1 O1 112.81(13) . . ?
O2 S1 O1 111.72(13) . . ?
O3 S1 C6 106.27(17) . . ?
O2 S1 C6 102.61(16) . . ?
O1 S1 C6 101.24(14) . . ?
S1 O1 B1 135.56(18) . . ?
C2 C1 B1 115.1(2) . . ?
C2 C1 P1 99.80(19) . . ?
B1 C1 P1 117.3(2) . . ?
C3 C2 C1 120.3(3) . . ?
C2 C3 C4 115.4(3) . . ?
C2 C3 C5 126.7(3) . . ?
C4 C3 C5 117.7(3) . . ?
C3 C4 P1 103.3(2) . . ?
F2 C6 F3 113.6(16) . . ?
F2 C6 F2A 35(3) . . ?
F3 C6 F2A 132(2) . . ?
F2 C6 F1 111.8(16) . . ?
F3 C6 F1 110.8(16) . . ?
F2A C6 F1 77(3) . . ?
F2 C6 F1A 142(3) . . ?
F3 C6 F1A 82(2) . . ?
F2A C6 F1A 108.0(4) . . ?
F1 C6 F1A 33(3) . . ?
F2 C6 F3A 83(2) . . ?
F3 C6 F3A 31(2) . . ?
F2A C6 F3A 108.2(3) . . ?
F1 C6 F3A 131(3) . . ?
F1A C6 F3A 109.3(3) . . ?
F2 C6 S1 100(2) . . ?
F3 C6 S1 104.7(19) . . ?
F2A C6 S1 114.6(3) . . ?
F1 C6 S1 115(3) . . ?
F1A C6 S1 109.6(3) . . ?
F3A C6 S1 107.0(3) . . ?
C16 C11 C12 119.2(3) . . ?
C16 C11 P1 120.2(2) . . ?
C12 C11 P1 120.6(2) . . ?
C13 C12 C11 120.0(3) . . ?
C14 C13 C12 120.3(3) . . ?
C13 C14 C15 119.9(3) . . ?
C16 C15 C14 120.4(3) . . ?
C15 C16 C11 120.1(3) . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 P1 120.7(2) . . ?
C22 C21 P1 120.5(2) . . ?
C23 C22 C21 120.2(3) . . ?
C24 C23 C22 120.2(3) . . ?
C23 C24 C25 120.4(3) . . ?
C24 C25 C26 119.8(3) . . ?
C25 C26 C21 120.6(3) . . ?
C36 C31 C32 113.1(3) . . ?
C36 C31 B1 127.7(3) . . ?
C32 C31 B1 119.2(3) . . ?
F32 C32 C33 116.0(3) . . ?
F32 C32 C31 119.2(3) . . ?
C33 C32 C31 124.7(3) . . ?
F33 C33 C34 120.0(3) . . ?
F33 C33 C32 120.9(3) . . ?
C34 C33 C32 119.2(3) . . ?
F34 C34 C33 120.2(3) . . ?
F34 C34 C35 120.6(3) . . ?
C33 C34 C35 119.2(3) . . ?
F35 C35 C34 119.8(3) . . ?
F35 C35 C36 120.2(3) . . ?
C34 C35 C36 120.0(3) . . ?
F36 C36 C35 115.4(3) . . ?
F36 C36 C31 120.8(3) . . ?
C35 C36 C31 123.8(3) . . ?
C46 C41 C42 113.2(3) . . ?
C46 C41 B1 127.2(3) . . ?
C42 C41 B1 119.5(3) . . ?
F42 C42 C43 116.8(3) . . ?
F42 C42 C41 119.5(3) . . ?
C43 C42 C41 123.6(3) . . ?
F43 C43 C42 120.1(3) . . ?
F43 C43 C44 119.6(3) . . ?
C42 C43 C44 120.3(3) . . ?
F44 C44 C45 120.8(3) . . ?
F44 C44 C43 120.5(3) . . ?
C45 C44 C43 118.7(3) . . ?
F45 C45 C44 119.6(3) . . ?
F45 C45 C46 120.9(3) . . ?
C44 C45 C46 119.4(3) . . ?
F46 C46 C41 121.0(3) . . ?
F46 C46 C45 114.7(3) . . ?
C41 C46 C45 124.4(3) . . ?
O1 B1 C31 106.3(2) . . ?
O1 B1 C41 111.0(2) . . ?
C31 B1 C41 108.1(2) . . ?
O1 B1 C1 105.0(2) . . ?
C31 B1 C1 112.8(2) . . ?
C41 B1 C1 113.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 O1 B1 28.7(3) . . . . ?
O2 S1 O1 B1 -109.5(3) . . . . ?
C6 S1 O1 B1 141.9(3) . . . . ?
C11 P1 C1 C2 136.56(18) . . . . ?
C21 P1 C1 C2 -96.5(2) . . . . ?
C4 P1 C1 C2 16.1(2) . . . . ?
C11 P1 C1 B1 11.6(3) . . . . ?
C21 P1 C1 B1 138.5(2) . . . . ?
C4 P1 C1 B1 -108.9(2) . . . . ?
B1 C1 C2 C3 112.9(3) . . . . ?
P1 C1 C2 C3 -13.6(3) . . . . ?
C1 C2 C3 C4 2.8(4) . . . . ?
C1 C2 C3 C5 -172.4(3) . . . . ?
C2 C3 C4 P1 9.9(3) . . . . ?
C5 C3 C4 P1 -174.5(2) . . . . ?
C11 P1 C4 C3 -140.5(2) . . . . ?
C21 P1 C4 C3 98.1(2) . . . . ?
C1 P1 C4 C3 -15.5(2) . . . . ?
O3 S1 C6 F2 33(3) . . . . ?
O2 S1 C6 F2 159(3) . . . . ?
O1 S1 C6 F2 -85(3) . . . . ?
O3 S1 C6 F3 -85(2) . . . . ?
O2 S1 C6 F3 41(2) . . . . ?
O1 S1 C6 F3 157(2) . . . . ?
O3 S1 C6 F2A 66.6(4) . . . . ?
O2 S1 C6 F2A -167.0(4) . . . . ?
O1 S1 C6 F2A -51.5(4) . . . . ?
O3 S1 C6 F1 153(3) . . . . ?
O2 S1 C6 F1 -81(3) . . . . ?
O1 S1 C6 F1 35(3) . . . . ?
O3 S1 C6 F1A -171.8(3) . . . . ?
O2 S1 C6 F1A -45.4(3) . . . . ?
O1 S1 C6 F1A 70.1(3) . . . . ?
O3 S1 C6 F3A -53.4(4) . . . . ?
O2 S1 C6 F3A 73.0(4) . . . . ?
O1 S1 C6 F3A -171.4(4) . . . . ?
C21 P1 C11 C16 146.2(2) . . . . ?
C4 P1 C11 C16 25.8(3) . . . . ?
C1 P1 C11 C16 -87.1(3) . . . . ?
C21 P1 C11 C12 -34.1(3) . . . . ?
C4 P1 C11 C12 -154.5(2) . . . . ?
C1 P1 C11 C12 92.6(3) . . . . ?
C16 C11 C12 C13 -1.3(5) . . . . ?
P1 C11 C12 C13 179.0(3) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C15 1.1(6) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C14 C15 C16 C11 -0.2(5) . . . . ?
C12 C11 C16 C15 1.4(5) . . . . ?
P1 C11 C16 C15 -178.9(3) . . . . ?
C11 P1 C21 C26 153.7(3) . . . . ?
C4 P1 C21 C26 -83.6(3) . . . . ?
C1 P1 C21 C26 22.2(3) . . . . ?
C11 P1 C21 C22 -31.1(3) . . . . ?
C4 P1 C21 C22 91.7(3) . . . . ?
C1 P1 C21 C22 -162.6(2) . . . . ?
C26 C21 C22 C23 -2.0(5) . . . . ?
P1 C21 C22 C23 -177.3(3) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C25 2.4(5) . . . . ?
C23 C24 C25 C26 -3.3(5) . . . . ?
C24 C25 C26 C21 1.5(5) . . . . ?
C22 C21 C26 C25 1.1(5) . . . . ?
P1 C21 C26 C25 176.4(3) . . . . ?
C36 C31 C32 F32 178.1(3) . . . . ?
B1 C31 C32 F32 -0.8(4) . . . . ?
C36 C31 C32 C33 -2.4(4) . . . . ?
B1 C31 C32 C33 178.7(3) . . . . ?
F32 C32 C33 F33 1.0(4) . . . . ?
C31 C32 C33 F33 -178.4(3) . . . . ?
F32 C32 C33 C34 -179.7(3) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
F33 C33 C34 F34 0.1(5) . . . . ?
C32 C33 C34 F34 -179.1(3) . . . . ?
F33 C33 C34 C35 -180.0(3) . . . . ?
C32 C33 C34 C35 0.8(5) . . . . ?
F34 C34 C35 F35 -0.2(5) . . . . ?
C33 C34 C35 F35 179.9(3) . . . . ?
F34 C34 C35 C36 179.3(3) . . . . ?
C33 C34 C35 C36 -0.6(5) . . . . ?
F35 C35 C36 F36 -0.3(5) . . . . ?
C34 C35 C36 F36 -179.8(3) . . . . ?
F35 C35 C36 C31 178.3(3) . . . . ?
C34 C35 C36 C31 -1.2(5) . . . . ?
C32 C31 C36 F36 -178.9(3) . . . . ?
B1 C31 C36 F36 -0.1(5) . . . . ?
C32 C31 C36 C35 2.6(5) . . . . ?
B1 C31 C36 C35 -178.6(3) . . . . ?
C46 C41 C42 F42 175.0(3) . . . . ?
B1 C41 C42 F42 -3.3(4) . . . . ?
C46 C41 C42 C43 -4.7(4) . . . . ?
B1 C41 C42 C43 177.0(3) . . . . ?
F42 C42 C43 F43 1.7(4) . . . . ?
C41 C42 C43 F43 -178.5(3) . . . . ?
F42 C42 C43 C44 -178.5(3) . . . . ?
C41 C42 C43 C44 1.3(5) . . . . ?
F43 C43 C44 F44 2.6(5) . . . . ?
C42 C43 C44 F44 -177.3(3) . . . . ?
F43 C43 C44 C45 -176.9(3) . . . . ?
C42 C43 C44 C45 3.3(5) . . . . ?
F44 C44 C45 F45 -2.5(5) . . . . ?
C43 C44 C45 F45 177.0(3) . . . . ?
F44 C44 C45 C46 176.6(3) . . . . ?
C43 C44 C45 C46 -3.9(5) . . . . ?
C42 C41 C46 F46 -176.2(3) . . . . ?
B1 C41 C46 F46 2.0(5) . . . . ?
C42 C41 C46 C45 4.0(5) . . . . ?
B1 C41 C46 C45 -177.8(3) . . . . ?
F45 C45 C46 F46 -0.5(4) . . . . ?
C44 C45 C46 F46 -179.6(3) . . . . ?
F45 C45 C46 C41 179.2(3) . . . . ?
C44 C45 C46 C41 0.1(5) . . . . ?
S1 O1 B1 C31 -162.5(2) . . . . ?
S1 O1 B1 C41 -45.2(4) . . . . ?
S1 O1 B1 C1 77.7(3) . . . . ?
C36 C31 B1 O1 12.6(4) . . . . ?
C32 C31 B1 O1 -168.7(2) . . . . ?
C36 C31 B1 C41 -106.6(3) . . . . ?
C32 C31 B1 C41 72.1(3) . . . . ?
C36 C31 B1 C1 127.1(3) . . . . ?
C32 C31 B1 C1 -54.2(4) . . . . ?
C46 C41 B1 O1 134.3(3) . . . . ?
C42 C41 B1 O1 -47.7(4) . . . . ?
C46 C41 B1 C31 -109.5(3) . . . . ?
C42 C41 B1 C31 68.6(3) . . . . ?
C46 C41 B1 C1 16.4(4) . . . . ?
C42 C41 B1 C1 -165.5(3) . . . . ?
C2 C1 B1 O1 -59.7(3) . . . . ?
P1 C1 B1 O1 57.2(3) . . . . ?
C2 C1 B1 C31 -175.1(2) . . . . ?
P1 C1 B1 C31 -58.1(3) . . . . ?
C2 C1 B1 C41 61.6(3) . . . . ?
P1 C1 B1 C41 178.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        67.28
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.049
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erk7009
_database_code_depnum_ccdc_archive 'CCDC 1418753'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H18 B F10 P'
_chemical_formula_weight         598.21

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                   11.8789(6)
_cell_length_b                   12.5298(7)
_cell_length_c                   12.6592(6)
_cell_angle_alpha                61.284(3)
_cell_angle_beta                 72.907(3)
_cell_angle_gamma                67.981(3)
_cell_volume                     1516.86(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4446
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7510
_exptl_absorpt_correction_T_max  0.9417
_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            17410
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.02
_diffrn_reflns_theta_max         65.06
_reflns_number_total             4983
_reflns_number_gt                3782
_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 hydrogen at B1 atom was refined freely.
 A 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 0.500 0.459 0.500 302 65 ' '

_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)+(0.0627P)²+0.4558P] 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         4983
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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 0.10353(6) 0.17773(6) 0.14138(6) 0.0556(2) Uani 1 1 d . . .
B1 B 0.1581(3) 0.2792(3) -0.1218(3) 0.0568(7) Uani 1 1 d . . .
H01 H 0.092(2) 0.371(2) -0.119(2) 0.059(6) Uiso 1 1 d . . .
C1 C 0.1201(2) 0.1602(2) 0.0050(2) 0.0575(6) Uani 1 1 d . . .
H1 H 0.1779 0.0775 0.0095 0.069 Uiso 1 1 calc R . .
C2 C -0.0113(2) 0.1634(2) 0.0123(2) 0.0651(7) Uani 1 1 d . . .
H2 H -0.0293 0.1302 -0.0315 0.078 Uiso 1 1 calc R . .
C3 C -0.0996(2) 0.2134(2) 0.0808(3) 0.0675(7) Uani 1 1 d . . .
C4 C -0.0578(2) 0.2604(2) 0.1478(3) 0.0692(7) Uani 1 1 d . . .
H4A H -0.0990 0.2370 0.2319 0.083 Uiso 1 1 calc R . .
H4B H -0.0716 0.3525 0.1067 0.083 Uiso 1 1 calc R . .
C5 C -0.2349(3) 0.2332(3) 0.0926(3) 0.0923(10) Uani 1 1 d . . .
H5A H -0.2490 0.2023 0.0419 0.138 Uiso 1 1 calc R . .
H5B H -0.2771 0.3228 0.0668 0.138 Uiso 1 1 calc R . .
H5C H -0.2658 0.1872 0.1768 0.138 Uiso 1 1 calc R . .
C11 C 0.1251(2) 0.0265(2) 0.2717(2) 0.0580(6) Uani 1 1 d . . .
C12 C 0.1184(2) -0.0793(2) 0.2669(3) 0.0698(7) Uani 1 1 d . . .
H12 H 0.1039 -0.0737 0.1950 0.084 Uiso 1 1 calc R . .
C13 C 0.1335(3) -0.1943(3) 0.3702(3) 0.0845(9) Uani 1 1 d . . .
H13 H 0.1289 -0.2664 0.3678 0.101 Uiso 1 1 calc R . .
C14 C 0.1548(3) -0.2029(3) 0.4744(3) 0.0911(10) Uani 1 1 d . . .
H14 H 0.1645 -0.2807 0.5434 0.109 Uiso 1 1 calc R . .
C15 C 0.1621(3) -0.0990(3) 0.4791(3) 0.0928(10) Uani 1 1 d . . .
H15 H 0.1773 -0.1055 0.5511 0.111 Uiso 1 1 calc R . .
C16 C 0.1470(3) 0.0161(3) 0.3775(3) 0.0743(8) Uani 1 1 d . . .
H16 H 0.1517 0.0875 0.3811 0.089 Uiso 1 1 calc R . .
C21 C 0.1939(3) 0.2612(2) 0.1460(2) 0.0643(7) Uani 1 1 d . . .
C22 C 0.1408(3) 0.3830(3) 0.1414(3) 0.0816(9) Uani 1 1 d . . .
H22 H 0.0567 0.4214 0.1355 0.098 Uiso 1 1 calc R . .
C23 C 0.2087(5) 0.4469(4) 0.1453(3) 0.1121(14) Uani 1 1 d . . .
H23 H 0.1716 0.5284 0.1433 0.134 Uiso 1 1 calc R . .
C24 C 0.3291(6) 0.3929(5) 0.1519(3) 0.1146(15) Uani 1 1 d . . .
H24 H 0.3758 0.4384 0.1531 0.138 Uiso 1 1 calc R . .
C25 C 0.3868(4) 0.2714(5) 0.1572(3) 0.1128(13) Uani 1 1 d . . .
H25 H 0.4711 0.2351 0.1625 0.135 Uiso 1 1 calc R . .
C26 C 0.3168(3) 0.2038(3) 0.1545(3) 0.0822(9) Uani 1 1 d . . .
H26 H 0.3533 0.1214 0.1585 0.099 Uiso 1 1 calc R . .
C31 C 0.1508(2) 0.2725(2) -0.2452(2) 0.0593(6) Uani 1 1 d . . .
F32 F 0.17333(17) 0.05164(14) -0.16140(14) 0.0837(5) Uani 1 1 d . . .
C32 C 0.1621(3) 0.1653(2) -0.2588(2) 0.0663(7) Uani 1 1 d . . .
F33 F 0.1759(2) 0.05547(18) -0.37283(17) 0.1007(6) Uani 1 1 d . . .
C33 C 0.1644(3) 0.1640(3) -0.3675(3) 0.0754(8) Uani 1 1 d . . .
F34 F 0.1565(2) 0.2735(2) -0.57752(17) 0.1180(7) Uani 1 1 d . . .
C34 C 0.1552(3) 0.2729(3) -0.4707(3) 0.0805(8) Uani 1 1 d . . .
F35 F 0.1366(2) 0.49119(18) -0.56627(17) 0.1156(7) Uani 1 1 d . . .
C35 C 0.1449(3) 0.3820(3) -0.4643(3) 0.0816(8) Uani 1 1 d . . .
F36 F 0.13222(18) 0.49164(14) -0.35490(16) 0.0916(5) Uani 1 1 d . . .
C36 C 0.1419(3) 0.3799(2) -0.3544(3) 0.0689(7) Uani 1 1 d . . .
C41 C 0.2983(2) 0.2834(2) -0.1342(2) 0.0542(6) Uani 1 1 d . . .
F42 F 0.38840(15) 0.07519(13) -0.12119(16) 0.0810(5) Uani 1 1 d . . .
C42 C 0.4007(2) 0.1840(2) -0.1323(2) 0.0625(6) Uani 1 1 d . . .
F43 F 0.61439(16) 0.0838(2) -0.1396(2) 0.1137(7) Uani 1 1 d . . .
C43 C 0.5182(3) 0.1854(3) -0.1419(3) 0.0763(8) Uani 1 1 d . . .
F44 F 0.65278(17) 0.2966(3) -0.1648(2) 0.1264(8) Uani 1 1 d . . .
C44 C 0.5381(3) 0.2928(4) -0.1553(3) 0.0854(9) Uani 1 1 d . . .
F45 F 0.4580(2) 0.5018(2) -0.1741(2) 0.1239(8) Uani 1 1 d . . .
C45 C 0.4399(3) 0.3954(3) -0.1600(3) 0.0798(8) Uani 1 1 d . . .
F46 F 0.23350(16) 0.49622(14) -0.15766(18) 0.0907(5) Uani 1 1 d . . .
C46 C 0.3251(2) 0.3896(2) -0.1513(3) 0.0665(7) 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 C21 1.784(3) . ?
P1 C1 1.789(3) . ?
P1 C4 1.804(3) . ?
P1 C11 1.805(3) . ?
B1 C31 1.633(4) . ?
B1 C41 1.644(4) . ?
B1 C1 1.668(4) . ?
B1 H01 1.13(2) . ?
C1 C2 1.523(3) . ?
C1 H1 0.9900 . ?
C2 C3 1.319(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.503(4) . ?
C3 C5 1.504(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C11 C16 1.375(4) . ?
C11 C12 1.388(3) . ?
C12 C13 1.397(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.361(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.367(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.387(4) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C26 1.376(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.355(5) . ?
C22 H22 0.9400 . ?
C23 C24 1.342(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.392(6) . ?
C24 H24 0.9400 . ?
C25 C26 1.408(4) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C31 C36 1.387(4) . ?
C31 C32 1.388(3) . ?
F32 C32 1.354(3) . ?
C32 C33 1.377(4) . ?
F33 C33 1.348(3) . ?
C33 C34 1.356(4) . ?
F34 C34 1.345(3) . ?
C34 C35 1.365(4) . ?
F35 C35 1.351(3) . ?
C35 C36 1.369(4) . ?
F36 C36 1.358(3) . ?
C41 C42 1.373(3) . ?
C41 C46 1.386(3) . ?
F42 C42 1.361(3) . ?
C42 C43 1.371(4) . ?
F43 C43 1.349(3) . ?
C43 C44 1.376(4) . ?
F44 C44 1.349(3) . ?
C44 C45 1.363(5) . ?
F45 C45 1.349(3) . ?
C45 C46 1.362(4) . ?
F46 C46 1.354(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 P1 C1 118.94(11) . . ?
C21 P1 C4 112.68(13) . . ?
C1 P1 C4 97.17(12) . . ?
C21 P1 C11 107.54(12) . . ?
C1 P1 C11 111.41(12) . . ?
C4 P1 C11 108.54(12) . . ?
C31 B1 C41 106.23(19) . . ?
C31 B1 C1 112.86(19) . . ?
C41 B1 C1 112.8(2) . . ?
C31 B1 H01 109.0(12) . . ?
C41 B1 H01 108.0(12) . . ?
C1 B1 H01 107.8(12) . . ?
C2 C1 B1 110.2(2) . . ?
C2 C1 P1 98.64(17) . . ?
B1 C1 P1 114.01(16) . . ?
C2 C1 H1 111.1 . . ?
B1 C1 H1 111.1 . . ?
P1 C1 H1 111.1 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 114.9(2) . . ?
C2 C3 C5 126.8(3) . . ?
C4 C3 C5 118.2(3) . . ?
C3 C4 P1 101.13(17) . . ?
C3 C4 H4A 111.5 . . ?
P1 C4 H4A 111.5 . . ?
C3 C4 H4B 111.5 . . ?
P1 C4 H4B 111.5 . . ?
H4A C4 H4B 109.4 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 C11 C12 119.5(2) . . ?
C16 C11 P1 119.75(19) . . ?
C12 C11 P1 120.8(2) . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.5(3) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C26 C21 C22 120.1(3) . . ?
C26 C21 P1 119.2(2) . . ?
C22 C21 P1 120.6(2) . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.9(3) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C21 C26 C25 118.4(3) . . ?
C21 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C36 C31 C32 112.3(2) . . ?
C36 C31 B1 120.4(2) . . ?
C32 C31 B1 127.1(2) . . ?
F32 C32 C33 115.3(2) . . ?
F32 C32 C31 120.2(2) . . ?
C33 C32 C31 124.5(2) . . ?
F33 C33 C34 119.4(3) . . ?
F33 C33 C32 120.7(3) . . ?
C34 C33 C32 119.8(3) . . ?
F34 C34 C33 120.6(3) . . ?
F34 C34 C35 120.5(3) . . ?
C33 C34 C35 118.9(3) . . ?
F35 C35 C34 119.7(3) . . ?
F35 C35 C36 120.6(3) . . ?
C34 C35 C36 119.7(3) . . ?
F36 C36 C35 116.5(2) . . ?
F36 C36 C31 118.7(3) . . ?
C35 C36 C31 124.8(3) . . ?
C42 C41 C46 113.1(2) . . ?
C42 C41 B1 123.7(2) . . ?
C46 C41 B1 123.1(2) . . ?
F42 C42 C43 115.9(2) . . ?
F42 C42 C41 119.5(2) . . ?
C43 C42 C41 124.6(2) . . ?
F43 C43 C42 121.1(3) . . ?
F43 C43 C44 119.6(3) . . ?
C42 C43 C44 119.2(3) . . ?
F44 C44 C45 120.8(3) . . ?
F44 C44 C43 120.5(3) . . ?
C45 C44 C43 118.7(3) . . ?
F45 C45 C46 120.8(3) . . ?
F45 C45 C44 119.4(3) . . ?
C46 C45 C44 119.8(3) . . ?
F46 C46 C45 115.6(2) . . ?
F46 C46 C41 119.9(2) . . ?
C45 C46 C41 124.5(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
C31 B1 C1 C2 -60.8(3) . . . . ?
C41 B1 C1 C2 178.8(2) . . . . ?
C31 B1 C1 P1 -170.62(17) . . . . ?
C41 B1 C1 P1 69.0(2) . . . . ?
C21 P1 C1 C2 -147.18(16) . . . . ?
C4 P1 C1 C2 -26.27(17) . . . . ?
C11 P1 C1 C2 86.90(17) . . . . ?
C21 P1 C1 B1 -30.5(2) . . . . ?
C4 P1 C1 B1 90.42(19) . . . . ?
C11 P1 C1 B1 -156.40(17) . . . . ?
B1 C1 C2 C3 -99.3(3) . . . . ?
P1 C1 C2 C3 20.3(3) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C1 C2 C3 C5 175.5(2) . . . . ?
C2 C3 C4 P1 -18.4(3) . . . . ?
C5 C3 C4 P1 164.5(2) . . . . ?
C21 P1 C4 C3 152.19(16) . . . . ?
C1 P1 C4 C3 26.66(18) . . . . ?
C11 P1 C4 C3 -88.82(19) . . . . ?
C21 P1 C11 C16 31.5(2) . . . . ?
C1 P1 C11 C16 163.5(2) . . . . ?
C4 P1 C11 C16 -90.7(2) . . . . ?
C21 P1 C11 C12 -149.4(2) . . . . ?
C1 P1 C11 C12 -17.4(2) . . . . ?
C4 P1 C11 C12 88.5(2) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
P1 C11 C12 C13 -178.9(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C12 C11 C16 C15 -0.1(4) . . . . ?
P1 C11 C16 C15 179.1(2) . . . . ?
C14 C15 C16 C11 -0.3(5) . . . . ?
C1 P1 C21 C26 -74.0(3) . . . . ?
C4 P1 C21 C26 173.3(2) . . . . ?
C11 P1 C21 C26 53.7(2) . . . . ?
C1 P1 C21 C22 106.2(2) . . . . ?
C4 P1 C21 C22 -6.5(3) . . . . ?
C11 P1 C21 C22 -126.1(2) . . . . ?
C26 C21 C22 C23 0.0(4) . . . . ?
P1 C21 C22 C23 179.8(2) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C22 C23 C24 C25 -1.2(6) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C22 C21 C26 C25 -0.6(4) . . . . ?
P1 C21 C26 C25 179.6(2) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C41 B1 C31 C36 -75.8(3) . . . . ?
C1 B1 C31 C36 160.1(2) . . . . ?
C41 B1 C31 C32 98.7(3) . . . . ?
C1 B1 C31 C32 -25.4(4) . . . . ?
C36 C31 C32 F32 179.2(2) . . . . ?
B1 C31 C32 F32 4.4(4) . . . . ?
C36 C31 C32 C33 0.0(4) . . . . ?
B1 C31 C32 C33 -174.8(3) . . . . ?
F32 C32 C33 F33 0.7(4) . . . . ?
C31 C32 C33 F33 179.9(3) . . . . ?
F32 C32 C33 C34 -179.3(3) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
F33 C33 C34 F34 0.4(5) . . . . ?
C32 C33 C34 F34 -179.6(3) . . . . ?
F33 C33 C34 C35 -179.4(3) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
F34 C34 C35 F35 -0.3(5) . . . . ?
C33 C34 C35 F35 179.4(3) . . . . ?
F34 C34 C35 C36 179.1(3) . . . . ?
C33 C34 C35 C36 -1.1(5) . . . . ?
F35 C35 C36 F36 -0.9(4) . . . . ?
C34 C35 C36 F36 179.7(3) . . . . ?
F35 C35 C36 C31 -179.4(3) . . . . ?
C34 C35 C36 C31 1.1(5) . . . . ?
C32 C31 C36 F36 -179.0(2) . . . . ?
B1 C31 C36 F36 -3.8(4) . . . . ?
C32 C31 C36 C35 -0.6(4) . . . . ?
B1 C31 C36 C35 174.7(3) . . . . ?
C31 B1 C41 C42 -67.5(3) . . . . ?
C1 B1 C41 C42 56.7(3) . . . . ?
C31 B1 C41 C46 110.6(3) . . . . ?
C1 B1 C41 C46 -125.2(3) . . . . ?
C46 C41 C42 F42 -177.3(2) . . . . ?
B1 C41 C42 F42 0.9(4) . . . . ?
C46 C41 C42 C43 2.1(4) . . . . ?
B1 C41 C42 C43 -179.7(3) . . . . ?
F42 C42 C43 F43 -0.4(4) . . . . ?
C41 C42 C43 F43 -179.8(3) . . . . ?
F42 C42 C43 C44 179.0(3) . . . . ?
C41 C42 C43 C44 -0.4(5) . . . . ?
F43 C43 C44 F44 -0.6(5) . . . . ?
C42 C43 C44 F44 179.9(3) . . . . ?
F43 C43 C44 C45 178.6(3) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
F44 C44 C45 F45 -0.2(5) . . . . ?
C43 C44 C45 F45 -179.4(3) . . . . ?
F44 C44 C45 C46 179.4(3) . . . . ?
C43 C44 C45 C46 0.2(5) . . . . ?
F45 C45 C46 F46 0.0(4) . . . . ?
C44 C45 C46 F46 -179.6(3) . . . . ?
F45 C45 C46 C41 -178.6(3) . . . . ?
C44 C45 C46 C41 1.8(5) . . . . ?
C42 C41 C46 F46 178.7(2) . . . . ?
B1 C41 C46 F46 0.4(4) . . . . ?
C42 C41 C46 C45 -2.8(4) . . . . ?
B1 C41 C46 C45 179.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        65.06
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.037
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erk7480
_database_code_depnum_ccdc_archive 'CCDC 1418754'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H19 B2 F20 P'
_chemical_formula_weight         944.15

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   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                   12.7173(3)
_cell_length_b                   24.4025(6)
_cell_length_c                   16.3076(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.724(1)
_cell_angle_gamma                90.00
_cell_volume                     4701.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7877
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7954
_exptl_absorpt_correction_T_max  0.9564
_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            43736
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         67.18
_reflns_number_total             8056
_reflns_number_gt                5963
_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 hydrogen at B1 atom was refined freely.
 A 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 -0.010 0.500 0.000 611 59 ' '
2 0.069 1.000 0.500 611 59 ' '


_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)+(0.1116P)²+0.8538P] 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         8056
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1793
_refine_ls_wR_factor_gt          0.1665
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.37373(6) 0.26014(3) 0.22258(4) 0.0476(2) Uani 1 1 d . . .
C1 C 0.4653(2) 0.29429(11) 0.32151(17) 0.0455(6) Uani 1 1 d . . .
H1 H 0.5024 0.2670 0.3682 0.055 Uiso 1 1 calc R . .
C2 C 0.5571(2) 0.32316(11) 0.29068(17) 0.0462(6) Uani 1 1 d . . .
H2 H 0.5401 0.3629 0.2846 0.055 Uiso 1 1 calc R . .
C3 C 0.5485(2) 0.30131(12) 0.19919(17) 0.0509(6) Uani 1 1 d . . .
H3 H 0.5857 0.2650 0.2071 0.061 Uiso 1 1 calc R . .
C4 C 0.4219(2) 0.29417(12) 0.14589(18) 0.0532(7) Uani 1 1 d . . .
H4A H 0.4089 0.2717 0.0932 0.064 Uiso 1 1 calc R . .
H4B H 0.3844 0.3297 0.1280 0.064 Uiso 1 1 calc R . .
C5 C 0.6020(3) 0.33885(15) 0.1512(2) 0.0672(8) Uani 1 1 d . . .
H5A H 0.5917 0.3233 0.0940 0.101 Uiso 1 1 calc R . .
H5B H 0.6823 0.3425 0.1857 0.101 Uiso 1 1 calc R . .
H5C H 0.5663 0.3746 0.1434 0.101 Uiso 1 1 calc R . .
C11 C 0.4025(2) 0.18828(12) 0.22100(18) 0.0535(7) Uani 1 1 d . . .
C12 C 0.4666(3) 0.15929(13) 0.2966(2) 0.0681(8) Uani 1 1 d . . .
H12 H 0.4955 0.1772 0.3514 0.082 Uiso 1 1 calc R . .
C13 C 0.4874(3) 0.10459(15) 0.2909(3) 0.0848(11) Uani 1 1 d . . .
H13 H 0.5311 0.0851 0.3419 0.102 Uiso 1 1 calc R . .
C14 C 0.4442(4) 0.07794(15) 0.2105(3) 0.0831(11) Uani 1 1 d . . .
H14 H 0.4595 0.0405 0.2068 0.100 Uiso 1 1 calc R . .
C15 C 0.3800(3) 0.10555(14) 0.1369(2) 0.0755(9) Uani 1 1 d . . .
H15 H 0.3496 0.0870 0.0827 0.091 Uiso 1 1 calc R . .
C16 C 0.3591(3) 0.16009(13) 0.1409(2) 0.0639(8) Uani 1 1 d . . .
H16 H 0.3152 0.1789 0.0893 0.077 Uiso 1 1 calc R . .
C21 C 0.2246(2) 0.26882(13) 0.19364(18) 0.0553(7) Uani 1 1 d . . .
C22 C 0.1604(3) 0.22653(15) 0.2093(2) 0.0675(8) Uani 1 1 d . . .
H22 H 0.1940 0.1925 0.2307 0.081 Uiso 1 1 calc R . .
C23 C 0.0459(3) 0.2351(2) 0.1928(3) 0.0901(13) Uani 1 1 d . . .
H23 H 0.0025 0.2069 0.2038 0.108 Uiso 1 1 calc R . .
C24 C -0.0038(3) 0.2848(2) 0.1607(3) 0.0926(13) Uani 1 1 d . . .
H24 H -0.0810 0.2903 0.1497 0.111 Uiso 1 1 calc R . .
C25 C 0.0592(3) 0.32615(19) 0.1448(3) 0.0856(11) Uani 1 1 d . . .
H25 H 0.0248 0.3599 0.1228 0.103 Uiso 1 1 calc R . .
C26 C 0.1738(3) 0.31846(15) 0.1610(2) 0.0649(8) Uani 1 1 d . . .
H26 H 0.2164 0.3469 0.1497 0.078 Uiso 1 1 calc R . .
B1 B 0.3986(3) 0.34138(13) 0.3592(2) 0.0473(7) Uani 1 1 d . . .
H01 H 0.363(2) 0.3725(11) 0.3037(18) 0.047(7) Uiso 1 1 d . . .
C31 C 0.2951(2) 0.31951(12) 0.38851(16) 0.0485(6) Uani 1 1 d . . .
F32 F 0.34472(14) 0.22544(7) 0.40567(11) 0.0613(4) Uani 1 1 d . . .
C32 C 0.2756(2) 0.26674(12) 0.40998(18) 0.0520(6) Uani 1 1 d . . .
F33 F 0.17351(17) 0.19901(9) 0.45371(14) 0.0815(6) Uani 1 1 d . . .
C33 C 0.1868(3) 0.25131(13) 0.43469(19) 0.0600(7) Uani 1 1 d . . .
F34 F 0.02700(16) 0.27720(10) 0.46607(14) 0.0894(6) Uani 1 1 d . . .
C34 C 0.1131(2) 0.29076(16) 0.4402(2) 0.0654(8) Uani 1 1 d . . .
F35 F 0.05500(17) 0.38264(10) 0.42517(17) 0.0960(7) Uani 1 1 d . . .
C35 C 0.1275(2) 0.34389(15) 0.4199(2) 0.0653(8) Uani 1 1 d . . .
F36 F 0.22698(15) 0.41039(8) 0.37719(14) 0.0742(5) Uani 1 1 d . . .
C36 C 0.2160(2) 0.35723(13) 0.39439(19) 0.0566(7) Uani 1 1 d . . .
C41 C 0.4930(2) 0.37075(11) 0.44526(16) 0.0447(6) Uani 1 1 d . . .
F42 F 0.51289(13) 0.29184(7) 0.53411(10) 0.0574(4) Uani 1 1 d . . .
C42 C 0.5441(2) 0.34422(11) 0.52571(17) 0.0484(6) Uani 1 1 d . . .
F43 F 0.66607(17) 0.33864(9) 0.67518(11) 0.0868(6) Uani 1 1 d . . .
C43 C 0.6229(3) 0.36757(14) 0.59946(19) 0.0600(7) Uani 1 1 d . . .
F44 F 0.73367(18) 0.44381(10) 0.66708(13) 0.0937(7) Uani 1 1 d . . .
C44 C 0.6555(2) 0.42034(14) 0.5956(2) 0.0641(8) Uani 1 1 d . . .
F45 F 0.64262(16) 0.50099(7) 0.51404(14) 0.0767(5) Uani 1 1 d . . .
C45 C 0.6095(2) 0.44935(12) 0.5184(2) 0.0558(7) Uani 1 1 d . . .
F46 F 0.48992(15) 0.45525(7) 0.37221(12) 0.0665(5) Uani 1 1 d . . .
C46 C 0.5303(2) 0.42412(11) 0.44600(19) 0.0510(6) Uani 1 1 d . . .
B2 B 0.6807(3) 0.31583(14) 0.3634(2) 0.0496(7) Uani 1 1 d . . .
C51 C 0.7547(2) 0.36525(12) 0.41479(19) 0.0536(7) Uani 1 1 d . . .
F52 F 0.83874(17) 0.31186(8) 0.54414(12) 0.0817(6) Uani 1 1 d . . .
C52 C 0.8304(2) 0.36005(13) 0.5023(2) 0.0618(8) Uani 1 1 d . . .
F53 F 0.9603(2) 0.39540(10) 0.63574(15) 0.1040(8) Uani 1 1 d . . .
C53 C 0.8929(3) 0.40261(15) 0.5508(2) 0.0704(9) Uani 1 1 d . . .
F54 F 0.94169(18) 0.49570(9) 0.56061(17) 0.0967(7) Uani 1 1 d . . .
C54 C 0.8842(3) 0.45295(15) 0.5138(3) 0.0715(9) Uani 1 1 d . . .
F55 F 0.80460(18) 0.51018(8) 0.39008(16) 0.0895(6) Uani 1 1 d . . .
C55 C 0.8129(3) 0.46102(13) 0.4268(3) 0.0678(9) Uani 1 1 d . . .
F56 F 0.68244(16) 0.42760(8) 0.29657(13) 0.0755(5) Uani 1 1 d . . .
C56 C 0.7505(2) 0.41723(13) 0.3808(2) 0.0580(7) Uani 1 1 d . . .
C61 C 0.7346(2) 0.25605(12) 0.38164(18) 0.0508(6) Uani 1 1 d . . .
F62 F 0.66014(17) 0.23303(8) 0.48960(13) 0.0750(5) Uani 1 1 d . . .
C62 C 0.7221(2) 0.21903(13) 0.4411(2) 0.0595(7) Uani 1 1 d . . .
F63 F 0.7543(2) 0.13374(9) 0.51414(17) 0.1013(7) Uani 1 1 d . . .
C63 C 0.7706(3) 0.16778(14) 0.4552(2) 0.0688(8) Uani 1 1 d . . .
F64 F 0.8848(2) 0.10234(9) 0.42353(19) 0.1089(8) Uani 1 1 d . . .
C64 C 0.8362(3) 0.15167(14) 0.4092(3) 0.0730(9) Uani 1 1 d . . .
F65 F 0.91703(19) 0.17158(10) 0.30568(17) 0.0995(7) Uani 1 1 d . . .
C65 C 0.8525(3) 0.18694(15) 0.3507(2) 0.0691(8) Uani 1 1 d . . .
F66 F 0.82296(17) 0.27187(8) 0.28032(14) 0.0785(5) Uani 1 1 d . . .
C66 C 0.8025(2) 0.23783(13) 0.3376(2) 0.0581(7) 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 1.790(3) . ?
P1 C11 1.793(3) . ?
P1 C1 1.806(3) . ?
C1 C2 1.597(3) . ?
C1 B1 1.675(4) . ?
C1 H1 0.9900 . ?
C2 C3 1.550(4) . ?
C2 B2 1.590(4) . ?
C2 H2 0.9900 . ?
C3 C5 1.519(4) . ?
C3 C4 1.530(4) . ?
C3 H3 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C11 C12 1.393(4) . ?
C11 C16 1.397(4) . ?
C12 C13 1.371(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.383(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.354(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.363(5) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C26 1.383(4) . ?
C21 C22 1.396(4) . ?
C22 C23 1.395(5) . ?
C22 H22 0.9400 . ?
C23 C24 1.378(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.372(6) . ?
C24 H24 0.9400 . ?
C25 C26 1.394(5) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
B1 C41 1.636(4) . ?
B1 C31 1.646(4) . ?
B1 H01 1.14(3) . ?
C31 C32 1.381(4) . ?
C31 C36 1.392(4) . ?
F32 C32 1.356(3) . ?
C32 C33 1.384(4) . ?
F33 C33 1.339(4) . ?
C33 C34 1.370(5) . ?
F34 C34 1.352(3) . ?
C34 C35 1.368(5) . ?
F35 C35 1.346(4) . ?
C35 C36 1.376(4) . ?
F36 C36 1.345(4) . ?
C41 C46 1.385(4) . ?
C41 C42 1.390(4) . ?
F42 C42 1.360(3) . ?
C42 C43 1.372(4) . ?
F43 C43 1.350(4) . ?
C43 C44 1.361(5) . ?
F44 C44 1.348(3) . ?
C44 C45 1.373(5) . ?
F45 C45 1.339(3) . ?
C45 C46 1.381(4) . ?
F46 C46 1.353(3) . ?
B2 C51 1.568(4) . ?
B2 C61 1.592(4) . ?
C51 C56 1.377(4) . ?
C51 C52 1.401(4) . ?
F52 C52 1.344(4) . ?
C52 C53 1.368(4) . ?
F53 C53 1.343(4) . ?
C53 C54 1.355(5) . ?
F54 C54 1.339(4) . ?
C54 C55 1.386(5) . ?
F55 C55 1.327(4) . ?
C55 C56 1.376(4) . ?
F56 C56 1.349(3) . ?
C61 C62 1.377(4) . ?
C61 C66 1.385(4) . ?
F62 C62 1.351(3) . ?
C62 C63 1.375(4) . ?
F63 C63 1.344(4) . ?
C63 C64 1.369(5) . ?
F64 C64 1.334(4) . ?
C64 C65 1.357(5) . ?
F65 C65 1.341(4) . ?
C65 C66 1.375(5) . ?
F66 C66 1.345(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 111.41(14) . . ?
C4 P1 C11 108.64(13) . . ?
C21 P1 C11 108.28(14) . . ?
C4 P1 C1 97.81(12) . . ?
C21 P1 C1 116.80(12) . . ?
C11 P1 C1 113.36(13) . . ?
C2 C1 B1 110.0(2) . . ?
C2 C1 P1 103.13(16) . . ?
B1 C1 P1 113.46(17) . . ?
C2 C1 H1 110.0 . . ?
B1 C1 H1 110.0 . . ?
P1 C1 H1 110.0 . . ?
C3 C2 B2 112.2(2) . . ?
C3 C2 C1 110.6(2) . . ?
B2 C2 C1 110.6(2) . . ?
C3 C2 H2 107.8 . . ?
B2 C2 H2 107.8 . . ?
C1 C2 H2 107.8 . . ?
C5 C3 C4 110.7(2) . . ?
C5 C3 C2 113.7(2) . . ?
C4 C3 C2 105.7(2) . . ?
C5 C3 H3 108.8 . . ?
C4 C3 H3 108.8 . . ?
C2 C3 H3 108.8 . . ?
C3 C4 P1 102.50(18) . . ?
C3 C4 H4A 111.3 . . ?
P1 C4 H4A 111.3 . . ?
C3 C4 H4B 111.3 . . ?
P1 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 C16 118.5(3) . . ?
C12 C11 P1 122.6(2) . . ?
C16 C11 P1 118.9(2) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C26 C21 C22 119.7(3) . . ?
C26 C21 P1 120.2(2) . . ?
C22 C21 P1 119.9(3) . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.8(3) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C41 B1 C31 107.8(2) . . ?
C41 B1 C1 107.7(2) . . ?
C31 B1 C1 116.9(2) . . ?
C41 B1 H01 109.8(13) . . ?
C31 B1 H01 108.9(13) . . ?
C1 B1 H01 105.6(13) . . ?
C32 C31 C36 113.4(3) . . ?
C32 C31 B1 127.9(2) . . ?
C36 C31 B1 118.7(3) . . ?
F32 C32 C31 120.0(2) . . ?
F32 C32 C33 115.3(3) . . ?
C31 C32 C33 124.7(3) . . ?
F33 C33 C34 120.4(3) . . ?
F33 C33 C32 120.9(3) . . ?
C34 C33 C32 118.7(3) . . ?
F34 C34 C35 120.3(3) . . ?
F34 C34 C33 120.1(3) . . ?
C35 C34 C33 119.6(3) . . ?
F35 C35 C34 119.6(3) . . ?
F35 C35 C36 120.7(3) . . ?
C34 C35 C36 119.7(3) . . ?
F36 C36 C35 116.8(3) . . ?
F36 C36 C31 119.4(3) . . ?
C35 C36 C31 123.8(3) . . ?
C46 C41 C42 113.0(2) . . ?
C46 C41 B1 124.1(2) . . ?
C42 C41 B1 122.9(2) . . ?
F42 C42 C43 116.6(2) . . ?
F42 C42 C41 118.8(2) . . ?
C43 C42 C41 124.6(3) . . ?
F43 C43 C44 120.6(3) . . ?
F43 C43 C42 120.2(3) . . ?
C44 C43 C42 119.2(3) . . ?
F44 C44 C43 120.1(3) . . ?
F44 C44 C45 120.1(3) . . ?
C43 C44 C45 119.8(3) . . ?
F45 C45 C44 119.9(3) . . ?
F45 C45 C46 121.2(3) . . ?
C44 C45 C46 118.9(3) . . ?
F46 C46 C45 115.2(2) . . ?
F46 C46 C41 120.3(2) . . ?
C45 C46 C41 124.5(3) . . ?
C51 B2 C2 122.9(3) . . ?
C51 B2 C61 118.2(2) . . ?
C2 B2 C61 118.7(2) . . ?
C56 C51 C52 113.7(3) . . ?
C56 C51 B2 124.5(3) . . ?
C52 C51 B2 121.7(3) . . ?
F52 C52 C53 116.8(3) . . ?
F52 C52 C51 119.4(3) . . ?
C53 C52 C51 123.6(3) . . ?
F53 C53 C54 119.6(3) . . ?
F53 C53 C52 120.6(3) . . ?
C54 C53 C52 119.7(3) . . ?
F54 C54 C53 121.0(3) . . ?
F54 C54 C55 119.0(3) . . ?
C53 C54 C55 120.0(3) . . ?
F55 C55 C56 121.5(3) . . ?
F55 C55 C54 120.2(3) . . ?
C56 C55 C54 118.3(3) . . ?
F56 C56 C55 115.6(3) . . ?
F56 C56 C51 119.8(3) . . ?
C55 C56 C51 124.6(3) . . ?
C62 C61 C66 114.3(3) . . ?
C62 C61 B2 125.4(3) . . ?
C66 C61 B2 120.3(3) . . ?
F62 C62 C63 117.1(3) . . ?
F62 C62 C61 119.4(3) . . ?
C63 C62 C61 123.5(3) . . ?
F63 C63 C64 120.1(3) . . ?
F63 C63 C62 120.2(3) . . ?
C64 C63 C62 119.7(3) . . ?
F64 C64 C65 120.9(3) . . ?
F64 C64 C63 120.0(3) . . ?
C65 C64 C63 119.1(3) . . ?
F65 C65 C64 119.4(3) . . ?
F65 C65 C66 120.6(3) . . ?
C64 C65 C66 120.0(3) . . ?
F66 C66 C65 117.9(3) . . ?
F66 C66 C61 118.7(3) . . ?
C65 C66 C61 123.4(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 C1 C2 -13.93(19) . . . . ?
C21 P1 C1 C2 -132.75(18) . . . . ?
C11 P1 C1 C2 100.31(19) . . . . ?
C4 P1 C1 B1 105.0(2) . . . . ?
C21 P1 C1 B1 -13.8(2) . . . . ?
C11 P1 C1 B1 -140.73(19) . . . . ?
B1 C1 C2 C3 -133.4(2) . . . . ?
P1 C1 C2 C3 -12.1(2) . . . . ?
B1 C1 C2 B2 101.7(3) . . . . ?
P1 C1 C2 B2 -137.0(2) . . . . ?
B2 C2 C3 C5 -75.8(3) . . . . ?
C1 C2 C3 C5 160.2(2) . . . . ?
B2 C2 C3 C4 162.5(2) . . . . ?
C1 C2 C3 C4 38.5(3) . . . . ?
C5 C3 C4 P1 -169.7(2) . . . . ?
C2 C3 C4 P1 -46.1(2) . . . . ?
C21 P1 C4 C3 158.69(18) . . . . ?
C11 P1 C4 C3 -82.1(2) . . . . ?
C1 P1 C4 C3 35.8(2) . . . . ?
C4 P1 C11 C12 123.7(3) . . . . ?
C21 P1 C11 C12 -115.2(3) . . . . ?
C1 P1 C11 C12 16.1(3) . . . . ?
C4 P1 C11 C16 -56.2(3) . . . . ?
C21 P1 C11 C16 64.9(3) . . . . ?
C1 P1 C11 C16 -163.8(2) . . . . ?
C16 C11 C12 C13 1.1(5) . . . . ?
P1 C11 C12 C13 -178.8(3) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C13 C14 C15 C16 1.4(6) . . . . ?
C14 C15 C16 C11 -0.7(5) . . . . ?
C12 C11 C16 C15 -0.5(5) . . . . ?
P1 C11 C16 C15 179.4(3) . . . . ?
C4 P1 C21 C26 -38.7(3) . . . . ?
C11 P1 C21 C26 -158.1(2) . . . . ?
C1 P1 C21 C26 72.5(3) . . . . ?
C4 P1 C21 C22 145.3(2) . . . . ?
C11 P1 C21 C22 25.9(3) . . . . ?
C1 P1 C21 C22 -103.5(3) . . . . ?
C26 C21 C22 C23 -0.9(5) . . . . ?
P1 C21 C22 C23 175.1(3) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C22 C21 C26 C25 0.7(5) . . . . ?
P1 C21 C26 C25 -175.3(3) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
C2 C1 B1 C41 -62.2(3) . . . . ?
P1 C1 B1 C41 -177.09(17) . . . . ?
C2 C1 B1 C31 176.4(2) . . . . ?
P1 C1 B1 C31 61.5(3) . . . . ?
C41 B1 C31 C32 -101.3(3) . . . . ?
C1 B1 C31 C32 20.1(4) . . . . ?
C41 B1 C31 C36 77.8(3) . . . . ?
C1 B1 C31 C36 -160.7(2) . . . . ?
C36 C31 C32 F32 178.8(2) . . . . ?
B1 C31 C32 F32 -2.0(4) . . . . ?
C36 C31 C32 C33 0.4(4) . . . . ?
B1 C31 C32 C33 179.5(3) . . . . ?
F32 C32 C33 F33 0.9(4) . . . . ?
C31 C32 C33 F33 179.4(3) . . . . ?
F32 C32 C33 C34 -179.8(2) . . . . ?
C31 C32 C33 C34 -1.3(5) . . . . ?
F33 C33 C34 F34 0.8(4) . . . . ?
C32 C33 C34 F34 -178.5(3) . . . . ?
F33 C33 C34 C35 -179.5(3) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
F34 C34 C35 F35 -0.4(5) . . . . ?
C33 C34 C35 F35 179.9(3) . . . . ?
F34 C34 C35 C36 179.4(3) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
F35 C35 C36 F36 1.3(4) . . . . ?
C34 C35 C36 F36 -178.6(3) . . . . ?
F35 C35 C36 C31 179.2(3) . . . . ?
C34 C35 C36 C31 -0.7(5) . . . . ?
C32 C31 C36 F36 178.4(2) . . . . ?
B1 C31 C36 F36 -0.8(4) . . . . ?
C32 C31 C36 C35 0.6(4) . . . . ?
B1 C31 C36 C35 -178.6(3) . . . . ?
C31 B1 C41 C46 -123.9(3) . . . . ?
C1 B1 C41 C46 109.2(3) . . . . ?
C31 B1 C41 C42 56.0(3) . . . . ?
C1 B1 C41 C42 -70.9(3) . . . . ?
C46 C41 C42 F42 178.7(2) . . . . ?
B1 C41 C42 F42 -1.2(4) . . . . ?
C46 C41 C42 C43 0.4(4) . . . . ?
B1 C41 C42 C43 -179.5(3) . . . . ?
F42 C42 C43 F43 0.5(4) . . . . ?
C41 C42 C43 F43 178.8(3) . . . . ?
F42 C42 C43 C44 -178.5(3) . . . . ?
C41 C42 C43 C44 -0.2(5) . . . . ?
F43 C43 C44 F44 1.7(5) . . . . ?
C42 C43 C44 F44 -179.3(3) . . . . ?
F43 C43 C44 C45 -179.1(3) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
F44 C44 C45 F45 0.1(4) . . . . ?
C43 C44 C45 F45 -179.0(3) . . . . ?
F44 C44 C45 C46 179.4(3) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
F45 C45 C46 F46 -0.1(4) . . . . ?
C44 C45 C46 F46 -179.4(2) . . . . ?
F45 C45 C46 C41 179.2(2) . . . . ?
C44 C45 C46 C41 0.0(4) . . . . ?
C42 C41 C46 F46 179.0(2) . . . . ?
B1 C41 C46 F46 -1.1(4) . . . . ?
C42 C41 C46 C45 -0.3(4) . . . . ?
B1 C41 C46 C45 179.6(3) . . . . ?
C3 C2 B2 C51 120.0(3) . . . . ?
C1 C2 B2 C51 -115.9(3) . . . . ?
C3 C2 B2 C61 -56.8(3) . . . . ?
C1 C2 B2 C61 67.2(3) . . . . ?
C2 B2 C51 C56 -31.0(4) . . . . ?
C61 B2 C51 C56 145.8(3) . . . . ?
C2 B2 C51 C52 147.4(3) . . . . ?
C61 B2 C51 C52 -35.8(4) . . . . ?
C56 C51 C52 F52 177.2(3) . . . . ?
B2 C51 C52 F52 -1.3(4) . . . . ?
C56 C51 C52 C53 1.5(4) . . . . ?
B2 C51 C52 C53 -177.0(3) . . . . ?
F52 C52 C53 F53 1.2(5) . . . . ?
C51 C52 C53 F53 177.0(3) . . . . ?
F52 C52 C53 C54 -176.9(3) . . . . ?
C51 C52 C53 C54 -1.0(5) . . . . ?
F53 C53 C54 F54 -0.1(5) . . . . ?
C52 C53 C54 F54 178.0(3) . . . . ?
F53 C53 C54 C55 -178.6(3) . . . . ?
C52 C53 C54 C55 -0.5(5) . . . . ?
F54 C54 C55 F55 1.9(5) . . . . ?
C53 C54 C55 F55 -179.6(3) . . . . ?
F54 C54 C55 C56 -177.1(3) . . . . ?
C53 C54 C55 C56 1.4(5) . . . . ?
F55 C55 C56 F56 0.9(4) . . . . ?
C54 C55 C56 F56 179.8(3) . . . . ?
F55 C55 C56 C51 -179.8(3) . . . . ?
C54 C55 C56 C51 -0.9(5) . . . . ?
C52 C51 C56 F56 178.7(3) . . . . ?
B2 C51 C56 F56 -2.8(4) . . . . ?
C52 C51 C56 C55 -0.5(4) . . . . ?
B2 C51 C56 C55 178.0(3) . . . . ?
C51 B2 C61 C62 94.5(3) . . . . ?
C2 B2 C61 C62 -88.5(3) . . . . ?
C51 B2 C61 C66 -83.9(3) . . . . ?
C2 B2 C61 C66 93.1(3) . . . . ?
C66 C61 C62 F62 178.2(3) . . . . ?
B2 C61 C62 F62 -0.3(4) . . . . ?
C66 C61 C62 C63 -1.2(4) . . . . ?
B2 C61 C62 C63 -179.7(3) . . . . ?
F62 C62 C63 F63 0.9(5) . . . . ?
C61 C62 C63 F63 -179.7(3) . . . . ?
F62 C62 C63 C64 -178.8(3) . . . . ?
C61 C62 C63 C64 0.7(5) . . . . ?
F63 C63 C64 F64 -0.7(5) . . . . ?
C62 C63 C64 F64 179.0(3) . . . . ?
F63 C63 C64 C65 -179.3(3) . . . . ?
C62 C63 C64 C65 0.3(5) . . . . ?
F64 C64 C65 F65 1.1(5) . . . . ?
C63 C64 C65 F65 179.7(3) . . . . ?
F64 C64 C65 C66 -179.3(3) . . . . ?
C63 C64 C65 C66 -0.7(5) . . . . ?
F65 C65 C66 F66 -1.8(5) . . . . ?
C64 C65 C66 F66 178.6(3) . . . . ?
F65 C65 C66 C61 179.7(3) . . . . ?
C64 C65 C66 C61 0.1(5) . . . . ?
C62 C61 C66 F66 -177.7(3) . . . . ?
B2 C61 C66 F66 0.9(4) . . . . ?
C62 C61 C66 C65 0.8(4) . . . . ?
B2 C61 C66 C65 179.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        67.18
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.059
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erk7403
_database_code_depnum_ccdc_archive 'CCDC 1418755'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H19 B2 F20 P'
_chemical_formula_weight         944.15

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'
P P 0.2955 0.4335 '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'

_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                   24.6726(5)
_cell_length_b                   20.3084(6)
_cell_length_c                   19.6095(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.0930(10)
_cell_angle_gamma                90.00
_cell_volume                     8136.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6852
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3760
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_T_max  0.8458
_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            32709
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         5.09
_diffrn_reflns_theta_max         67.45
_reflns_number_total             7075
_reflns_number_gt                6125
_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 hydrogen between the B1 and B2 atoms was refined freely.
 A badly disordered half 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 0.500 0.320 0.250 175 27 ' '
2 1.000 0.820 0.250 175 27 ' '
3 1.000 0.180 0.750 175 27 ' '
4 0.500 0.680 0.750 175 27 ' '

_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)+(0.0787P)²+4.7953P] 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         7075
_refine_ls_number_parameters     582
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1357
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.089
_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 0.22141(2) 0.12429(3) 0.26249(3) 0.04765(16) Uani 1 1 d . . .
B1 B 0.13212(11) 0.20057(12) 0.10227(14) 0.0461(5) Uani 1 1 d . . .
B2 B 0.03804(11) 0.18776(12) 0.10775(14) 0.0469(5) Uani 1 1 d . . .
H01 H 0.0670(10) 0.1885(10) 0.0622(12) 0.040(5) Uiso 1 1 d . . .
C1 C 0.15640(9) 0.18176(10) 0.19718(12) 0.0456(4) Uani 1 1 d . . .
H1 H 0.1649 0.2232 0.2282 0.055 Uiso 1 1 calc R . .
C2 C 0.09527(10) 0.14739(10) 0.18679(12) 0.0468(4) Uani 1 1 d . . .
H2 H 0.0937 0.1556 0.2354 0.056 Uiso 1 1 calc R . .
C3 C 0.10158(10) 0.07310(10) 0.17651(13) 0.0504(5) Uani 1 1 d . . .
H3 H 0.0965 0.0659 0.1233 0.061 Uiso 1 1 calc R . .
C4 C 0.17141(10) 0.05303(11) 0.24674(14) 0.0542(5) Uani 1 1 d . . .
H4A H 0.1861 0.0145 0.2311 0.065 Uiso 1 1 calc R . .
H4B H 0.1734 0.0426 0.2969 0.065 Uiso 1 1 calc R . .
C5 C 0.05222(12) 0.02937(13) 0.17939(18) 0.0712(7) Uani 1 1 d . . .
H5A H 0.0522 0.0406 0.2274 0.107 Uiso 1 1 calc R . .
H5B H 0.0644 -0.0165 0.1825 0.107 Uiso 1 1 calc R . .
H5C H 0.0088 0.0363 0.1300 0.107 Uiso 1 1 calc R . .
C11 C 0.28402(10) 0.10648(13) 0.24488(13) 0.0579(5) Uani 1 1 d . . .
C12 C 0.33878(13) 0.14725(17) 0.28051(18) 0.0812(8) Uani 1 1 d . . .
H12 H 0.3423 0.1840 0.3119 0.097 Uiso 1 1 calc R . .
C13 C 0.38794(15) 0.1328(2) 0.2689(2) 0.1064(13) Uani 1 1 d . . .
H13 H 0.4251 0.1599 0.2923 0.128 Uiso 1 1 calc R . .
C14 C 0.38244(19) 0.0781(2) 0.2228(3) 0.1067(13) Uani 1 1 d U . .
H14 H 0.4160 0.0685 0.2153 0.128 Uiso 1 1 calc R . .
C15 C 0.32875(18) 0.0384(2) 0.1883(2) 0.0961(10) Uani 1 1 d . . .
H15 H 0.3254 0.0016 0.1571 0.115 Uiso 1 1 calc R . .
C16 C 0.27927(14) 0.05201(15) 0.19928(17) 0.0740(7) Uani 1 1 d . . .
H16 H 0.2424 0.0244 0.1758 0.089 Uiso 1 1 calc R . .
C21 C 0.26429(11) 0.14873(11) 0.36885(13) 0.0531(5) Uani 1 1 d . . .
C22 C 0.2684(2) 0.21283(14) 0.39256(17) 0.1059(13) Uani 1 1 d U . .
H22 H 0.2476 0.2464 0.3530 0.127 Uiso 1 1 calc R . .
C23 C 0.3039(3) 0.22748(17) 0.4759(2) 0.142(2) Uani 1 1 d U . .
H23 H 0.3063 0.2714 0.4926 0.171 Uiso 1 1 calc R . .
C24 C 0.33504(18) 0.17994(17) 0.53394(17) 0.0958(10) Uani 1 1 d . . .
H24 H 0.3599 0.1911 0.5901 0.115 Uiso 1 1 calc R . .
C25 C 0.33020(13) 0.11676(14) 0.51062(15) 0.0682(6) Uani 1 1 d . . .
H25 H 0.3508 0.0835 0.5507 0.082 Uiso 1 1 calc R . .
C26 C 0.29528(12) 0.10061(13) 0.42853(14) 0.0624(6) Uani 1 1 d . . .
H26 H 0.2924 0.0563 0.4128 0.075 Uiso 1 1 calc R . .
C31 C 0.15664(10) 0.15692(10) 0.05500(13) 0.0493(5) Uani 1 1 d . . .
F32 F 0.24950(6) 0.22591(7) 0.11399(9) 0.0676(4) Uani 1 1 d . . .
C32 C 0.21383(11) 0.17565(11) 0.06296(14) 0.0560(5) Uani 1 1 d . . .
F33 F 0.29454(9) 0.16769(10) 0.03407(13) 0.0971(6) Uani 1 1 d . . .
C33 C 0.23840(13) 0.14607(14) 0.02247(18) 0.0709(7) Uani 1 1 d . . .
F34 F 0.22821(12) 0.06422(10) -0.06890(14) 0.1126(7) Uani 1 1 d . . .
C34 C 0.20491(15) 0.09422(14) -0.02927(19) 0.0765(8) Uani 1 1 d . . .
F35 F 0.11407(10) 0.02383(8) -0.09212(11) 0.0925(5) Uani 1 1 d . . .
C35 C 0.14790(15) 0.07338(12) -0.04005(16) 0.0685(6) Uani 1 1 d . . .
F36 F 0.06871(7) 0.08053(7) -0.01226(9) 0.0681(4) Uani 1 1 d . . .
C36 C 0.12514(12) 0.10392(11) 0.00212(14) 0.0561(5) Uani 1 1 d . . .
C41 C 0.13150(9) 0.27733(10) 0.07898(12) 0.0468(4) Uani 1 1 d . . .
F42 F 0.20676(7) 0.31770(7) 0.21484(8) 0.0745(4) Uani 1 1 d . . .
C42 C 0.16586(11) 0.32866(11) 0.13279(14) 0.0543(5) Uani 1 1 d . . .
F43 F 0.19764(9) 0.44060(7) 0.16289(11) 0.0898(5) Uani 1 1 d . . .
C43 C 0.16223(12) 0.39302(11) 0.10767(16) 0.0615(6) Uani 1 1 d . . .
F44 F 0.12033(9) 0.47045(7) 0.00063(12) 0.0901(5) Uani 1 1 d . . .
C44 C 0.12328(12) 0.40857(11) 0.02590(17) 0.0623(6) Uani 1 1 d . . .
F45 F 0.05145(7) 0.37385(8) -0.11110(9) 0.0772(4) Uani 1 1 d . . .
C45 C 0.08858(11) 0.35957(12) -0.03048(15) 0.0571(5) Uani 1 1 d . . .
F46 F 0.05871(6) 0.25008(7) -0.06126(8) 0.0618(3) Uani 1 1 d . . .
C46 C 0.09362(10) 0.29610(11) -0.00321(13) 0.0496(5) Uani 1 1 d . . .
C51 C 0.02948(9) 0.26572(10) 0.12011(12) 0.0461(4) Uani 1 1 d . . .
F52 F 0.08978(7) 0.26449(7) 0.26668(7) 0.0638(3) Uani 1 1 d . . .
C52 C 0.05496(10) 0.29781(11) 0.19480(12) 0.0508(5) Uani 1 1 d . . .
F53 F 0.07377(8) 0.39189(7) 0.27629(9) 0.0772(4) Uani 1 1 d . . .
C53 C 0.04785(12) 0.36406(12) 0.20173(14) 0.0584(5) Uani 1 1 d . . .
F54 F 0.00695(9) 0.46721(7) 0.13858(11) 0.0918(5) Uani 1 1 d . . .
C54 C 0.01422(12) 0.40269(12) 0.13241(15) 0.0626(6) Uani 1 1 d . . .
F55 F -0.04582(8) 0.41026(7) -0.01209(9) 0.0762(4) Uani 1 1 d . . .
C55 C -0.01283(11) 0.37374(11) 0.05665(14) 0.0572(5) Uani 1 1 d . . .
F56 F -0.03388(6) 0.28166(7) -0.02400(7) 0.0586(3) Uani 1 1 d . . .
C56 C -0.00562(10) 0.30723(11) 0.05242(12) 0.0493(5) Uani 1 1 d . . .
C61 C -0.03352(10) 0.15452(10) 0.04986(13) 0.0501(5) Uani 1 1 d . . .
F62 F -0.04090(7) 0.14887(9) -0.07520(9) 0.0771(4) Uani 1 1 d . . .
C62 C -0.06708(11) 0.13766(12) -0.03182(15) 0.0596(6) Uani 1 1 d . . .
F63 F -0.16019(9) 0.09515(12) -0.15462(12) 0.1108(7) Uani 1 1 d . . .
C63 C -0.12960(13) 0.11014(14) -0.07460(18) 0.0768(8) Uani 1 1 d . . .
F64 F -0.22042(9) 0.07395(12) -0.07517(16) 0.1240(8) Uani 1 1 d . . .
C64 C -0.15972(12) 0.09981(15) -0.0340(2) 0.0808(8) Uani 1 1 d . . .
F65 F -0.15918(8) 0.10847(9) 0.08533(13) 0.0958(5) Uani 1 1 d . . .
C65 C -0.12905(12) 0.11705(13) 0.04639(19) 0.0691(7) Uani 1 1 d . . .
F66 F -0.03931(7) 0.15994(8) 0.16602(9) 0.0720(4) Uani 1 1 d . . .
C66 C -0.06756(11) 0.14349(11) 0.08689(15) 0.0567(5) 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 C11 1.798(2) . ?
P1 C21 1.800(2) . ?
P1 C1 1.809(2) . ?
P1 C4 1.812(2) . ?
B1 C41 1.622(3) . ?
B1 C31 1.625(3) . ?
B1 C1 1.649(3) . ?
B1 H01 1.357(19) . ?
B2 C61 1.617(3) . ?
B2 C2 1.617(3) . ?
B2 C51 1.633(3) . ?
B2 H01 1.424(19) . ?
C1 C2 1.568(3) . ?
C1 H1 0.9900 . ?
C2 C3 1.541(3) . ?
C2 H2 0.9900 . ?
C3 C5 1.534(3) . ?
C3 C4 1.540(3) . ?
C3 H3 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C11 C16 1.385(4) . ?
C11 C12 1.393(4) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.390(6) . ?
C13 H13 0.9400 . ?
C14 C15 1.364(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C22 1.367(4) . ?
C21 C26 1.381(3) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.355(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.345(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.374(3) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C31 C32 1.383(3) . ?
C31 C36 1.391(3) . ?
F32 C32 1.353(3) . ?
C32 C33 1.378(3) . ?
F33 C33 1.345(3) . ?
C33 C34 1.372(4) . ?
F34 C34 1.344(3) . ?
C34 C35 1.367(4) . ?
F35 C35 1.340(3) . ?
C35 C36 1.380(3) . ?
F36 C36 1.343(3) . ?
C41 C42 1.384(3) . ?
C41 C46 1.388(3) . ?
F42 C42 1.355(3) . ?
C42 C43 1.382(3) . ?
F43 C43 1.345(3) . ?
C43 C44 1.366(4) . ?
F44 C44 1.338(3) . ?
C44 C45 1.373(4) . ?
F45 C45 1.341(3) . ?
C45 C46 1.374(3) . ?
F46 C46 1.346(2) . ?
C51 C52 1.390(3) . ?
C51 C56 1.391(3) . ?
F52 C52 1.351(2) . ?
C52 C53 1.373(3) . ?
F53 C53 1.348(3) . ?
C53 C54 1.374(3) . ?
F54 C54 1.337(3) . ?
C54 C55 1.373(3) . ?
F55 C55 1.341(3) . ?
C55 C56 1.371(3) . ?
F56 C56 1.353(2) . ?
C61 C62 1.372(3) . ?
C61 C66 1.402(3) . ?
F62 C62 1.345(3) . ?
C62 C63 1.395(3) . ?
F63 C63 1.341(3) . ?
C63 C64 1.375(4) . ?
F64 C64 1.347(3) . ?
C64 C65 1.358(4) . ?
F65 C65 1.343(3) . ?
C65 C66 1.367(3) . ?
F66 C66 1.339(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 P1 C21 105.53(10) . . ?
C11 P1 C1 120.67(10) . . ?
C21 P1 C1 110.75(10) . . ?
C11 P1 C4 112.49(11) . . ?
C21 P1 C4 108.63(10) . . ?
C1 P1 C4 98.38(9) . . ?
C41 B1 C31 108.14(16) . . ?
C41 B1 C1 118.72(17) . . ?
C31 B1 C1 120.11(18) . . ?
C41 B1 H01 100.9(8) . . ?
C31 B1 H01 105.6(8) . . ?
C1 B1 H01 100.1(8) . . ?
C61 B2 C2 118.98(18) . . ?
C61 B2 C51 109.13(16) . . ?
C2 B2 C51 117.73(17) . . ?
C61 B2 H01 107.4(8) . . ?
C2 B2 H01 97.5(8) . . ?
C51 B2 H01 103.6(8) . . ?
C2 C1 B1 104.00(15) . . ?
C2 C1 P1 102.20(13) . . ?
B1 C1 P1 124.45(14) . . ?
C2 C1 H1 108.4 . . ?
B1 C1 H1 108.4 . . ?
P1 C1 H1 108.4 . . ?
C3 C2 C1 107.01(16) . . ?
C3 C2 B2 117.96(17) . . ?
C1 C2 B2 99.11(15) . . ?
C3 C2 H2 110.7 . . ?
C1 C2 H2 110.7 . . ?
B2 C2 H2 110.7 . . ?
C5 C3 C4 109.11(18) . . ?
C5 C3 C2 114.93(18) . . ?
C4 C3 C2 106.64(17) . . ?
C5 C3 H3 108.7 . . ?
C4 C3 H3 108.7 . . ?
C2 C3 H3 108.7 . . ?
C3 C4 P1 104.75(14) . . ?
C3 C4 H4A 110.8 . . ?
P1 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
P1 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 C11 C12 120.4(2) . . ?
C16 C11 P1 120.90(19) . . ?
C12 C11 P1 118.7(2) . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C21 C26 119.0(2) . . ?
C22 C21 P1 122.68(19) . . ?
C26 C21 P1 118.26(17) . . ?
C21 C22 C23 118.9(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.7(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C31 C36 113.91(19) . . ?
C32 C31 B1 117.92(19) . . ?
C36 C31 B1 128.06(19) . . ?
F32 C32 C33 116.2(2) . . ?
F32 C32 C31 119.38(19) . . ?
C33 C32 C31 124.4(2) . . ?
F33 C33 C34 120.8(2) . . ?
F33 C33 C32 120.3(3) . . ?
C34 C33 C32 118.9(2) . . ?
F34 C34 C35 120.4(3) . . ?
F34 C34 C33 120.0(3) . . ?
C35 C34 C33 119.5(2) . . ?
F35 C35 C34 119.8(2) . . ?
F35 C35 C36 120.3(2) . . ?
C34 C35 C36 119.8(2) . . ?
F36 C36 C35 115.9(2) . . ?
F36 C36 C31 120.70(19) . . ?
C35 C36 C31 123.3(2) . . ?
C42 C41 C46 113.85(19) . . ?
C42 C41 B1 127.16(18) . . ?
C46 C41 B1 118.99(18) . . ?
F42 C42 C43 115.78(19) . . ?
F42 C42 C41 120.78(19) . . ?
C43 C42 C41 123.4(2) . . ?
F43 C43 C44 119.4(2) . . ?
F43 C43 C42 120.6(2) . . ?
C44 C43 C42 120.0(2) . . ?
F44 C44 C43 120.5(2) . . ?
F44 C44 C45 120.2(2) . . ?
C43 C44 C45 119.2(2) . . ?
F45 C45 C44 119.9(2) . . ?
F45 C45 C46 121.0(2) . . ?
C44 C45 C46 119.1(2) . . ?
F46 C46 C45 116.54(19) . . ?
F46 C46 C41 119.10(18) . . ?
C45 C46 C41 124.4(2) . . ?
C52 C51 C56 113.16(19) . . ?
C52 C51 B2 126.24(18) . . ?
C56 C51 B2 120.60(18) . . ?
F52 C52 C53 115.42(18) . . ?
F52 C52 C51 120.79(19) . . ?
C53 C52 C51 123.8(2) . . ?
F53 C53 C52 120.6(2) . . ?
F53 C53 C54 119.3(2) . . ?
C52 C53 C54 120.1(2) . . ?
F54 C54 C55 120.6(2) . . ?
F54 C54 C53 120.5(2) . . ?
C55 C54 C53 118.9(2) . . ?
F55 C55 C56 120.7(2) . . ?
F55 C55 C54 120.2(2) . . ?
C56 C55 C54 119.1(2) . . ?
F56 C56 C55 116.19(19) . . ?
F56 C56 C51 118.90(19) . . ?
C55 C56 C51 124.9(2) . . ?
C62 C61 C66 114.8(2) . . ?
C62 C61 B2 129.12(19) . . ?
C66 C61 B2 115.99(19) . . ?
F62 C62 C61 120.4(2) . . ?
F62 C62 C63 116.7(2) . . ?
C61 C62 C63 122.9(2) . . ?
F63 C63 C64 120.7(2) . . ?
F63 C63 C62 120.1(3) . . ?
C64 C63 C62 119.2(2) . . ?
F64 C64 C65 120.3(3) . . ?
F64 C64 C63 119.5(3) . . ?
C65 C64 C63 120.2(2) . . ?
F65 C65 C64 120.1(2) . . ?
F65 C65 C66 120.6(3) . . ?
C64 C65 C66 119.4(2) . . ?
F66 C66 C65 117.3(2) . . ?
F66 C66 C61 119.11(19) . . ?
C65 C66 C61 123.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41 B1 C1 C2 119.46(18) . . . . ?
C31 B1 C1 C2 -103.8(2) . . . . ?
C41 B1 C1 P1 -124.75(17) . . . . ?
C31 B1 C1 P1 12.0(3) . . . . ?
C11 P1 C1 C2 140.08(14) . . . . ?
C21 P1 C1 C2 -96.04(14) . . . . ?
C4 P1 C1 C2 17.61(15) . . . . ?
C11 P1 C1 B1 23.4(2) . . . . ?
C21 P1 C1 B1 147.31(16) . . . . ?
C4 P1 C1 B1 -99.04(17) . . . . ?
B1 C1 C2 C3 90.48(19) . . . . ?
P1 C1 C2 C3 -40.08(17) . . . . ?
B1 C1 C2 B2 -32.58(19) . . . . ?
P1 C1 C2 B2 -163.15(13) . . . . ?
C61 B2 C2 C3 41.7(3) . . . . ?
C51 B2 C2 C3 177.29(17) . . . . ?
C61 B2 C2 C1 156.56(17) . . . . ?
C51 B2 C2 C1 -67.8(2) . . . . ?
C1 C2 C3 C5 170.57(19) . . . . ?
B2 C2 C3 C5 -78.9(2) . . . . ?
C1 C2 C3 C4 49.5(2) . . . . ?
B2 C2 C3 C4 160.01(18) . . . . ?
C5 C3 C4 P1 -158.72(17) . . . . ?
C2 C3 C4 P1 -34.0(2) . . . . ?
C11 P1 C4 C3 -119.13(15) . . . . ?
C21 P1 C4 C3 124.43(15) . . . . ?
C1 P1 C4 C3 9.11(16) . . . . ?
C21 P1 C11 C16 137.8(2) . . . . ?
C1 P1 C11 C16 -95.9(2) . . . . ?
C4 P1 C11 C16 19.5(2) . . . . ?
C21 P1 C11 C12 -39.9(2) . . . . ?
C1 P1 C11 C12 86.4(2) . . . . ?
C4 P1 C11 C12 -158.2(2) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
P1 C11 C12 C13 178.3(2) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C14 C15 C16 C11 0.5(5) . . . . ?
C12 C11 C16 C15 -0.6(4) . . . . ?
P1 C11 C16 C15 -178.3(2) . . . . ?
C11 P1 C21 C22 104.5(3) . . . . ?
C1 P1 C21 C22 -27.6(3) . . . . ?
C4 P1 C21 C22 -134.6(3) . . . . ?
C11 P1 C21 C26 -74.0(2) . . . . ?
C1 P1 C21 C26 153.80(18) . . . . ?
C4 P1 C21 C26 46.8(2) . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
P1 C21 C22 C23 -178.4(4) . . . . ?
C21 C22 C23 C24 1.0(8) . . . . ?
C22 C23 C24 C25 -1.9(8) . . . . ?
C23 C24 C25 C26 1.6(6) . . . . ?
C24 C25 C26 C21 -0.5(4) . . . . ?
C22 C21 C26 C25 -0.4(4) . . . . ?
P1 C21 C26 C25 178.20(19) . . . . ?
C41 B1 C31 C32 50.8(2) . . . . ?
C1 B1 C31 C32 -89.9(2) . . . . ?
C41 B1 C31 C36 -125.0(2) . . . . ?
C1 B1 C31 C36 94.3(3) . . . . ?
C36 C31 C32 F32 -178.77(19) . . . . ?
B1 C31 C32 F32 4.9(3) . . . . ?
C36 C31 C32 C33 0.7(3) . . . . ?
B1 C31 C32 C33 -175.7(2) . . . . ?
F32 C32 C33 F33 -0.5(4) . . . . ?
C31 C32 C33 F33 -180.0(2) . . . . ?
F32 C32 C33 C34 179.1(2) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
F33 C33 C34 F34 0.2(4) . . . . ?
C32 C33 C34 F34 -179.4(3) . . . . ?
F33 C33 C34 C35 -179.8(3) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
F34 C34 C35 F35 -1.7(4) . . . . ?
C33 C34 C35 F35 178.3(3) . . . . ?
F34 C34 C35 C36 178.9(3) . . . . ?
C33 C34 C35 C36 -1.0(4) . . . . ?
F35 C35 C36 F36 0.4(4) . . . . ?
C34 C35 C36 F36 179.8(2) . . . . ?
F35 C35 C36 C31 -177.9(2) . . . . ?
C34 C35 C36 C31 1.5(4) . . . . ?
C32 C31 C36 F36 -179.5(2) . . . . ?
B1 C31 C36 F36 -3.5(3) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?
B1 C31 C36 C35 174.7(2) . . . . ?
C31 B1 C41 C42 -121.3(2) . . . . ?
C1 B1 C41 C42 20.2(3) . . . . ?
C31 B1 C41 C46 58.1(2) . . . . ?
C1 B1 C41 C46 -160.54(18) . . . . ?
C46 C41 C42 F42 -177.72(18) . . . . ?
B1 C41 C42 F42 1.6(3) . . . . ?
C46 C41 C42 C43 1.0(3) . . . . ?
B1 C41 C42 C43 -179.6(2) . . . . ?
F42 C42 C43 F43 -0.2(3) . . . . ?
C41 C42 C43 F43 -179.0(2) . . . . ?
F42 C42 C43 C44 178.7(2) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
F43 C43 C44 F44 0.2(4) . . . . ?
C42 C43 C44 F44 -178.7(2) . . . . ?
F43 C43 C44 C45 178.2(2) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
F44 C44 C45 F45 -0.2(3) . . . . ?
C43 C44 C45 F45 -178.3(2) . . . . ?
F44 C44 C45 C46 178.4(2) . . . . ?
C43 C44 C45 C46 0.3(3) . . . . ?
F45 C45 C46 F46 -1.1(3) . . . . ?
C44 C45 C46 F46 -179.74(19) . . . . ?
F45 C45 C46 C41 179.31(19) . . . . ?
C44 C45 C46 C41 0.7(3) . . . . ?
C42 C41 C46 F46 179.11(17) . . . . ?
B1 C41 C46 F46 -0.3(3) . . . . ?
C42 C41 C46 C45 -1.3(3) . . . . ?
B1 C41 C46 C45 179.29(19) . . . . ?
C61 B2 C51 C52 122.8(2) . . . . ?
C2 B2 C51 C52 -16.8(3) . . . . ?
C61 B2 C51 C56 -57.7(2) . . . . ?
C2 B2 C51 C56 162.69(18) . . . . ?
C56 C51 C52 F52 179.26(18) . . . . ?
B2 C51 C52 F52 -1.2(3) . . . . ?
C56 C51 C52 C53 -1.6(3) . . . . ?
B2 C51 C52 C53 178.0(2) . . . . ?
F52 C52 C53 F53 -1.0(3) . . . . ?
C51 C52 C53 F53 179.8(2) . . . . ?
F52 C52 C53 C54 178.9(2) . . . . ?
C51 C52 C53 C54 -0.3(4) . . . . ?
F53 C53 C54 F54 -0.3(4) . . . . ?
C52 C53 C54 F54 179.9(2) . . . . ?
F53 C53 C54 C55 -179.0(2) . . . . ?
C52 C53 C54 C55 1.1(4) . . . . ?
F54 C54 C55 F55 1.4(4) . . . . ?
C53 C54 C55 F55 -179.9(2) . . . . ?
F54 C54 C55 C56 -178.6(2) . . . . ?
C53 C54 C55 C56 0.1(4) . . . . ?
F55 C55 C56 F56 -0.6(3) . . . . ?
C54 C55 C56 F56 179.4(2) . . . . ?
F55 C55 C56 C51 177.7(2) . . . . ?
C54 C55 C56 C51 -2.3(3) . . . . ?
C52 C51 C56 F56 -178.89(17) . . . . ?
B2 C51 C56 F56 1.5(3) . . . . ?
C52 C51 C56 C55 2.9(3) . . . . ?
B2 C51 C56 C55 -176.7(2) . . . . ?
C2 B2 C61 C62 -118.0(3) . . . . ?
C51 B2 C61 C62 103.0(3) . . . . ?
C2 B2 C61 C66 64.8(3) . . . . ?
C51 B2 C61 C66 -74.3(2) . . . . ?
C66 C61 C62 F62 176.8(2) . . . . ?
B2 C61 C62 F62 -0.5(4) . . . . ?
C66 C61 C62 C63 -1.5(4) . . . . ?
B2 C61 C62 C63 -178.8(2) . . . . ?
F62 C62 C63 F63 1.1(4) . . . . ?
C61 C62 C63 F63 179.5(3) . . . . ?
F62 C62 C63 C64 -177.7(3) . . . . ?
C61 C62 C63 C64 0.7(4) . . . . ?
F63 C63 C64 F64 0.4(5) . . . . ?
C62 C63 C64 F64 179.2(3) . . . . ?
F63 C63 C64 C65 -178.0(3) . . . . ?
C62 C63 C64 C65 0.8(5) . . . . ?
F64 C64 C65 F65 -0.1(4) . . . . ?
C63 C64 C65 F65 178.3(3) . . . . ?
F64 C64 C65 C66 -179.7(3) . . . . ?
C63 C64 C65 C66 -1.3(4) . . . . ?
F65 C65 C66 F66 0.2(4) . . . . ?
C64 C65 C66 F66 179.8(2) . . . . ?
F65 C65 C66 C61 -179.3(2) . . . . ?
C64 C65 C66 C61 0.4(4) . . . . ?
C62 C61 C66 F66 -178.4(2) . . . . ?
B2 C61 C66 F66 -0.8(3) . . . . ?
C62 C61 C66 C65 1.0(3) . . . . ?
B2 C61 C66 C65 178.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        67.45
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.044
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erk7326
_database_code_depnum_ccdc_archive 'CCDC 1418756'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H25 B2 F20 O P'
_chemical_formula_weight         1050.27

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'
O O 0.0492 0.0322 '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   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                   13.2593(4)
_cell_length_b                   22.2116(7)
_cell_length_c                   19.2412(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.101(2)
_cell_angle_gamma                90.00
_cell_volume                     5560.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8817
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_T_max  0.9738
_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            40993
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         67.12
_reflns_number_total             9383
_reflns_number_gt                6308
_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 toluene 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 0.027 0.125 0.027 1648 266 ' '

_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)+(0.0883P)²+0.5467P] 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         9383
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1593
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.49211(6) 0.17785(3) 0.25069(4) 0.0523(2) Uani 1 1 d . . .
O1 O 0.80625(13) 0.21329(7) 0.30745(9) 0.0471(4) Uani 1 1 d . . .
B1 B 0.7293(3) 0.15768(13) 0.29170(16) 0.0488(7) Uani 1 1 d . . .
B2 B 0.7515(3) 0.27794(13) 0.30316(17) 0.0507(7) Uani 1 1 d . . .
C1 C 0.6226(2) 0.19510(11) 0.29285(14) 0.0499(6) Uani 1 1 d . . .
H1 H 0.6211 0.2027 0.3433 0.060 Uiso 1 1 calc R . .
C2 C 0.6389(2) 0.25755(11) 0.25969(14) 0.0499(6) Uani 1 1 d . . .
H2 H 0.6455 0.2504 0.2100 0.060 Uiso 1 1 calc R . .
C3 C 0.5417(2) 0.29607(12) 0.25808(16) 0.0576(7) Uani 1 1 d . . .
H3 H 0.5432 0.3114 0.3066 0.069 Uiso 1 1 calc R . .
C4 C 0.4471(2) 0.25457(12) 0.23803(17) 0.0596(7) Uani 1 1 d . . .
H4A H 0.4138 0.2611 0.1886 0.071 Uiso 1 1 calc R . .
H4B H 0.3971 0.2631 0.2682 0.071 Uiso 1 1 calc R . .
C5 C 0.5300(3) 0.34993(13) 0.20801(19) 0.0745(9) Uani 1 1 d . . .
H5A H 0.5884 0.3766 0.2213 0.112 Uiso 1 1 calc R . .
H5B H 0.4673 0.3714 0.2110 0.112 Uiso 1 1 calc R . .
H5C H 0.5267 0.3360 0.1599 0.112 Uiso 1 1 calc R . .
C6 C 0.9147(2) 0.20522(13) 0.30138(15) 0.0534(7) Uani 1 1 d . . .
H6A H 0.9296 0.2337 0.2658 0.064 Uiso 1 1 calc R . .
H6B H 0.9221 0.1646 0.2830 0.064 Uiso 1 1 calc R . .
C11 C 0.4743(2) 0.14227(12) 0.16517(15) 0.0548(7) Uani 1 1 d . . .
C12 C 0.5025(2) 0.17231(14) 0.10798(15) 0.0595(7) Uani 1 1 d . . .
H12 H 0.5297 0.2115 0.1141 0.071 Uiso 1 1 calc R . .
C13 C 0.4906(2) 0.14486(15) 0.04249(16) 0.0659(8) Uani 1 1 d . . .
H13 H 0.5109 0.1650 0.0045 0.079 Uiso 1 1 calc R . .
C14 C 0.4492(3) 0.08812(15) 0.03291(17) 0.0711(9) Uani 1 1 d . . .
H14 H 0.4402 0.0697 -0.0119 0.085 Uiso 1 1 calc R . .
C15 C 0.4208(3) 0.05812(14) 0.08856(18) 0.0688(9) Uani 1 1 d . . .
H15 H 0.3930 0.0192 0.0815 0.083 Uiso 1 1 calc R . .
C16 C 0.4326(2) 0.08449(13) 0.15489(17) 0.0618(8) Uani 1 1 d . . .
H16 H 0.4126 0.0637 0.1926 0.074 Uiso 1 1 calc R . .
C21 C 0.4185(2) 0.13740(13) 0.30430(16) 0.0572(7) Uani 1 1 d . . .
C22 C 0.4585(3) 0.08764(13) 0.34294(17) 0.0650(8) Uani 1 1 d . . .
H22 H 0.5249 0.0741 0.3406 0.078 Uiso 1 1 calc R . .
C23 C 0.4019(3) 0.05791(16) 0.3848(2) 0.0866(11) Uani 1 1 d . . .
H23 H 0.4299 0.0244 0.4115 0.104 Uiso 1 1 calc R . .
C24 C 0.3040(4) 0.07707(18) 0.3877(2) 0.1010(14) Uani 1 1 d . . .
H24 H 0.2659 0.0568 0.4169 0.121 Uiso 1 1 calc R . .
C25 C 0.2618(3) 0.12514(18) 0.3484(3) 0.0981(13) Uani 1 1 d . . .
H25 H 0.1946 0.1376 0.3501 0.118 Uiso 1 1 calc R . .
C26 C 0.3184(3) 0.15539(16) 0.3061(2) 0.0789(10) Uani 1 1 d . . .
H26 H 0.2892 0.1882 0.2785 0.095 Uiso 1 1 calc R . .
C31 C 0.7670(2) 0.10571(11) 0.35225(14) 0.0510(7) Uani 1 1 d . . .
F32 F 0.65725(14) 0.13683(8) 0.43054(9) 0.0706(5) Uani 1 1 d . . .
C32 C 0.7303(2) 0.09945(13) 0.41507(16) 0.0596(7) Uani 1 1 d . . .
F33 F 0.72200(19) 0.05384(10) 0.52486(11) 0.1011(7) Uani 1 1 d . . .
C33 C 0.7631(3) 0.05590(15) 0.46567(17) 0.0719(9) Uani 1 1 d . . .
F34 F 0.86764(19) -0.02749(9) 0.50477(11) 0.0986(7) Uani 1 1 d . . .
C34 C 0.8355(3) 0.01509(14) 0.45621(18) 0.0712(9) Uani 1 1 d . . .
F35 F 0.94553(17) -0.02209(8) 0.38443(11) 0.0891(6) Uani 1 1 d . . .
C35 C 0.8740(3) 0.01788(14) 0.39543(18) 0.0669(8) Uani 1 1 d . . .
F36 F 0.88612(14) 0.06173(7) 0.28886(9) 0.0700(5) Uani 1 1 d . . .
C36 C 0.8403(2) 0.06221(12) 0.34603(15) 0.0562(7) Uani 1 1 d . . .
C41 C 0.7284(2) 0.12860(11) 0.21258(14) 0.0481(6) Uani 1 1 d . . .
F42 F 0.64127(13) 0.04289(7) 0.24461(9) 0.0625(4) Uani 1 1 d . . .
C42 C 0.6851(2) 0.07214(12) 0.19583(14) 0.0516(7) Uani 1 1 d . . .
F43 F 0.63973(15) -0.01245(7) 0.12249(9) 0.0720(5) Uani 1 1 d . . .
C43 C 0.6826(2) 0.04234(12) 0.13331(16) 0.0580(7) Uani 1 1 d . . .
F44 F 0.71779(16) 0.04220(8) 0.01772(9) 0.0812(6) Uani 1 1 d . . .
C44 C 0.7225(2) 0.06971(13) 0.08075(15) 0.0608(8) Uani 1 1 d . . .
F45 F 0.80557(14) 0.15308(8) 0.04172(8) 0.0703(5) Uani 1 1 d . . .
C45 C 0.7655(2) 0.12567(13) 0.09246(14) 0.0552(7) Uani 1 1 d . . .
F46 F 0.81031(13) 0.20903(7) 0.16247(8) 0.0617(4) Uani 1 1 d . . .
C46 C 0.7668(2) 0.15356(12) 0.15667(14) 0.0496(6) Uani 1 1 d . . .
C51 C 0.8156(2) 0.32692(11) 0.26481(15) 0.0523(7) Uani 1 1 d . . .
F52 F 0.71707(15) 0.31564(8) 0.14738(9) 0.0725(5) Uani 1 1 d . . .
C52 C 0.7931(3) 0.34221(13) 0.19308(16) 0.0601(8) Uani 1 1 d . . .
F53 F 0.81756(18) 0.39780(9) 0.09285(11) 0.0968(7) Uani 1 1 d . . .
C53 C 0.8456(3) 0.38562(14) 0.16248(18) 0.0714(9) Uani 1 1 d . . .
F54 F 0.9761(2) 0.45833(9) 0.17383(14) 0.1091(8) Uani 1 1 d . . .
C54 C 0.9243(3) 0.41648(14) 0.2027(2) 0.0746(10) Uani 1 1 d . . .
F55 F 1.02878(16) 0.43287(9) 0.31458(13) 0.0962(7) Uani 1 1 d . . .
C55 C 0.9506(3) 0.40345(13) 0.2735(2) 0.0691(9) Uani 1 1 d . . .
F56 F 0.92531(13) 0.35255(8) 0.37313(9) 0.0688(5) Uani 1 1 d . . .
C56 C 0.8964(2) 0.36078(12) 0.30277(16) 0.0571(7) Uani 1 1 d . . .
C61 C 0.7425(2) 0.30124(12) 0.38357(14) 0.0537(7) Uani 1 1 d . . .
F62 F 0.67959(15) 0.39587(8) 0.33717(11) 0.0778(5) Uani 1 1 d . . .
C62 C 0.7035(3) 0.35801(14) 0.39326(17) 0.0651(8) Uani 1 1 d . . .
F63 F 0.64940(19) 0.43590(10) 0.46110(13) 0.1073(8) Uani 1 1 d . . .
C63 C 0.6876(3) 0.38081(16) 0.4572(2) 0.0783(10) Uani 1 1 d . . .
F64 F 0.69934(19) 0.36703(12) 0.58001(12) 0.1122(8) Uani 1 1 d . . .
C64 C 0.7133(3) 0.3456(2) 0.5171(2) 0.0828(11) Uani 1 1 d . . .
F65 F 0.78291(16) 0.25613(11) 0.57015(9) 0.0936(6) Uani 1 1 d . . .
C65 C 0.7542(3) 0.29000(17) 0.51208(17) 0.0721(9) Uani 1 1 d . . .
F66 F 0.81187(15) 0.21476(8) 0.44834(9) 0.0728(5) Uani 1 1 d . . .
C66 C 0.7679(2) 0.26936(14) 0.44641(15) 0.0606(7) Uani 1 1 d . . .
C71 C 0.9952(2) 0.21310(12) 0.36706(15) 0.0536(7) Uani 1 1 d . . .
C72 C 1.0705(2) 0.25605(13) 0.36745(16) 0.0602(7) Uani 1 1 d . . .
H72 H 1.0668 0.2817 0.3281 0.072 Uiso 1 1 calc R . .
C73 C 1.1516(3) 0.26235(15) 0.42433(18) 0.0718(9) Uani 1 1 d . . .
H73 H 1.2018 0.2920 0.4232 0.086 Uiso 1 1 calc R . .
C74 C 1.1590(3) 0.22546(15) 0.48228(18) 0.0710(9) Uani 1 1 d . . .
H74 H 1.2137 0.2300 0.5211 0.085 Uiso 1 1 calc R . .
C75 C 1.0861(3) 0.18197(15) 0.48315(17) 0.0706(9) Uani 1 1 d . . .
H75 H 1.0913 0.1562 0.5225 0.085 Uiso 1 1 calc R . .
C76 C 1.0051(3) 0.17569(14) 0.42657(16) 0.0651(8) Uani 1 1 d . . .
H76 H 0.9556 0.1457 0.4281 0.078 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 C21 1.792(3) . ?
P1 C11 1.800(3) . ?
P1 C1 1.805(3) . ?
P1 C4 1.807(3) . ?
O1 C6 1.476(3) . ?
O1 B1 1.593(3) . ?
O1 B2 1.604(4) . ?
B1 C1 1.645(4) . ?
B1 C31 1.648(4) . ?
B1 C41 1.652(4) . ?
B2 C2 1.629(4) . ?
B2 C51 1.640(4) . ?
B2 C61 1.657(4) . ?
C1 C2 1.559(4) . ?
C1 H1 0.9900 . ?
C2 C3 1.542(4) . ?
C2 H2 0.9900 . ?
C3 C5 1.525(4) . ?
C3 C4 1.545(4) . ?
C3 H3 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C71 1.499(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C11 C16 1.397(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.373(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.374(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C22 1.380(4) . ?
C21 C26 1.393(4) . ?
C22 C23 1.371(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.364(6) . ?
C24 H24 0.9400 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C31 C36 1.392(4) . ?
C31 C32 1.394(4) . ?
F32 C32 1.351(3) . ?
C32 C33 1.382(4) . ?
F33 C33 1.354(4) . ?
C33 C34 1.359(5) . ?
F34 C34 1.340(3) . ?
C34 C35 1.364(5) . ?
F35 C35 1.346(4) . ?
C35 C36 1.382(4) . ?
F36 C36 1.355(3) . ?
C41 C42 1.391(4) . ?
C41 C46 1.391(4) . ?
F42 C42 1.360(3) . ?
C42 C43 1.368(4) . ?
F43 C43 1.342(3) . ?
C43 C44 1.370(4) . ?
F44 C44 1.349(3) . ?
C44 C45 1.368(4) . ?
F45 C45 1.344(3) . ?
C45 C46 1.379(4) . ?
F46 C46 1.356(3) . ?
C51 C56 1.395(4) . ?
C51 C52 1.397(4) . ?
F52 C52 1.340(3) . ?
C52 C53 1.385(4) . ?
F53 C53 1.347(4) . ?
C53 C54 1.359(5) . ?
F54 C54 1.338(4) . ?
C54 C55 1.371(5) . ?
F55 C55 1.346(4) . ?
C55 C56 1.374(4) . ?
F56 C56 1.346(3) . ?
C61 C66 1.386(4) . ?
C61 C62 1.389(4) . ?
F62 C62 1.357(4) . ?
C62 C63 1.384(5) . ?
F63 C63 1.332(4) . ?
C63 C64 1.380(5) . ?
F64 C64 1.346(4) . ?
C64 C65 1.360(5) . ?
F65 C65 1.340(4) . ?
C65 C66 1.389(4) . ?
F66 C66 1.343(3) . ?
C71 C72 1.381(4) . ?
C71 C76 1.400(4) . ?
C72 C73 1.386(4) . ?
C72 H72 0.9400 . ?
C73 C74 1.372(5) . ?
C73 H73 0.9400 . ?
C74 C75 1.369(5) . ?
C74 H74 0.9400 . ?
C75 C76 1.381(4) . ?
C75 H75 0.9400 . ?
C76 H76 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
C21 P1 C11 108.43(13) . . ?
C21 P1 C1 115.41(13) . . ?
C11 P1 C1 116.71(13) . . ?
C21 P1 C4 110.36(14) . . ?
C11 P1 C4 108.02(14) . . ?
C1 P1 C4 97.10(12) . . ?
C6 O1 B1 119.25(19) . . ?
C6 O1 B2 122.86(19) . . ?
B1 O1 B2 114.68(19) . . ?
O1 B1 C1 97.3(2) . . ?
O1 B1 C31 108.2(2) . . ?
C1 B1 C31 119.3(2) . . ?
O1 B1 C41 111.7(2) . . ?
C1 B1 C41 110.9(2) . . ?
C31 B1 C41 109.0(2) . . ?
O1 B2 C2 97.96(19) . . ?
O1 B2 C51 110.4(2) . . ?
C2 B2 C51 117.1(2) . . ?
O1 B2 C61 110.2(2) . . ?
C2 B2 C61 110.0(2) . . ?
C51 B2 C61 110.5(2) . . ?
C2 C1 B1 104.9(2) . . ?
C2 C1 P1 101.61(17) . . ?
B1 C1 P1 129.75(19) . . ?
C2 C1 H1 106.2 . . ?
B1 C1 H1 106.2 . . ?
P1 C1 H1 106.2 . . ?
C3 C2 C1 108.7(2) . . ?
C3 C2 B2 122.4(2) . . ?
C1 C2 B2 102.9(2) . . ?
C3 C2 H2 107.3 . . ?
C1 C2 H2 107.3 . . ?
B2 C2 H2 107.3 . . ?
C5 C3 C2 115.6(3) . . ?
C5 C3 C4 109.3(3) . . ?
C2 C3 C4 108.0(2) . . ?
C5 C3 H3 107.9 . . ?
C2 C3 H3 107.9 . . ?
C4 C3 H3 107.9 . . ?
C3 C4 P1 107.32(19) . . ?
C3 C4 H4A 110.3 . . ?
P1 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
P1 C4 H4B 110.3 . . ?
H4A C4 H4B 108.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C6 C71 117.7(2) . . ?
O1 C6 H6A 107.9 . . ?
C71 C6 H6A 107.9 . . ?
O1 C6 H6B 107.9 . . ?
C71 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 P1 120.8(2) . . ?
C12 C11 P1 120.2(2) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
C22 C21 C26 119.1(3) . . ?
C22 C21 P1 121.1(2) . . ?
C26 C21 P1 119.9(2) . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C36 C31 C32 111.8(2) . . ?
C36 C31 B1 123.2(2) . . ?
C32 C31 B1 125.0(3) . . ?
F32 C32 C33 114.6(3) . . ?
F32 C32 C31 120.9(2) . . ?
C33 C32 C31 124.4(3) . . ?
F33 C33 C34 120.0(3) . . ?
F33 C33 C32 119.5(3) . . ?
C34 C33 C32 120.5(3) . . ?
F34 C34 C33 121.0(3) . . ?
F34 C34 C35 120.6(3) . . ?
C33 C34 C35 118.4(3) . . ?
F35 C35 C34 119.7(3) . . ?
F35 C35 C36 120.4(3) . . ?
C34 C35 C36 119.8(3) . . ?
F36 C36 C35 114.6(3) . . ?
F36 C36 C31 120.3(2) . . ?
C35 C36 C31 125.0(3) . . ?
C42 C41 C46 112.1(2) . . ?
C42 C41 B1 119.7(2) . . ?
C46 C41 B1 128.2(2) . . ?
F42 C42 C43 115.8(2) . . ?
F42 C42 C41 118.9(2) . . ?
C43 C42 C41 125.4(3) . . ?
F43 C43 C42 120.9(3) . . ?
F43 C43 C44 120.0(3) . . ?
C42 C43 C44 119.1(3) . . ?
F44 C44 C45 120.3(3) . . ?
F44 C44 C43 120.3(3) . . ?
C45 C44 C43 119.3(3) . . ?
F45 C45 C44 120.2(3) . . ?
F45 C45 C46 120.6(3) . . ?
C44 C45 C46 119.2(3) . . ?
F46 C46 C45 114.4(2) . . ?
F46 C46 C41 120.8(2) . . ?
C45 C46 C41 124.8(2) . . ?
C56 C51 C52 112.5(3) . . ?
C56 C51 B2 122.3(2) . . ?
C52 C51 B2 125.1(3) . . ?
F52 C52 C53 113.8(3) . . ?
F52 C52 C51 122.1(3) . . ?
C53 C52 C51 124.1(3) . . ?
F53 C53 C54 119.9(3) . . ?
F53 C53 C52 119.8(3) . . ?
C54 C53 C52 120.2(3) . . ?
F54 C54 C53 120.9(4) . . ?
F54 C54 C55 120.4(3) . . ?
C53 C54 C55 118.7(3) . . ?
F55 C55 C54 120.1(3) . . ?
F55 C55 C56 119.9(3) . . ?
C54 C55 C56 120.0(3) . . ?
F56 C56 C55 115.8(3) . . ?
F56 C56 C51 119.6(3) . . ?
C55 C56 C51 124.5(3) . . ?
C66 C61 C62 112.4(3) . . ?
C66 C61 B2 127.3(2) . . ?
C62 C61 B2 120.3(3) . . ?
F62 C62 C63 115.3(3) . . ?
F62 C62 C61 119.5(3) . . ?
C63 C62 C61 125.2(3) . . ?
F63 C63 C64 120.6(3) . . ?
F63 C63 C62 120.7(4) . . ?
C64 C63 C62 118.7(3) . . ?
F64 C64 C65 120.7(4) . . ?
F64 C64 C63 119.7(4) . . ?
C65 C64 C63 119.5(3) . . ?
F65 C65 C64 120.2(3) . . ?
F65 C65 C66 120.5(3) . . ?
C64 C65 C66 119.2(3) . . ?
F66 C66 C61 121.1(3) . . ?
F66 C66 C65 113.9(3) . . ?
C61 C66 C65 125.0(3) . . ?
C72 C71 C76 116.8(3) . . ?
C72 C71 C6 118.8(3) . . ?
C76 C71 C6 124.0(3) . . ?
C71 C72 C73 121.7(3) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 H72 119.2 . . ?
C74 C73 C72 120.3(3) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C75 C74 C73 119.4(3) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C74 C75 C76 120.4(3) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 121.4(3) . . ?
C75 C76 H76 119.3 . . ?
C71 C76 H76 119.3 . . ?

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
C6 O1 B1 C1 -170.8(2) . . . . ?
B2 O1 B1 C1 -10.4(2) . . . . ?
C6 O1 B1 C31 65.1(3) . . . . ?
B2 O1 B1 C31 -134.5(2) . . . . ?
C6 O1 B1 C41 -54.9(3) . . . . ?
B2 O1 B1 C41 105.5(2) . . . . ?
C6 O1 B2 C2 142.7(2) . . . . ?
B1 O1 B2 C2 -16.9(3) . . . . ?
C6 O1 B2 C51 19.7(3) . . . . ?
B1 O1 B2 C51 -139.8(2) . . . . ?
C6 O1 B2 C61 -102.5(3) . . . . ?
B1 O1 B2 C61 97.9(2) . . . . ?
O1 B1 C1 C2 35.7(2) . . . . ?
C31 B1 C1 C2 151.4(2) . . . . ?
C41 B1 C1 C2 -80.8(3) . . . . ?
O1 B1 C1 P1 155.2(2) . . . . ?
C31 B1 C1 P1 -89.2(3) . . . . ?
C41 B1 C1 P1 38.6(3) . . . . ?
C21 P1 C1 C2 -145.46(17) . . . . ?
C11 P1 C1 C2 85.43(19) . . . . ?
C4 P1 C1 C2 -28.9(2) . . . . ?
C21 P1 C1 B1 93.8(3) . . . . ?
C11 P1 C1 B1 -35.4(3) . . . . ?
C4 P1 C1 B1 -149.7(3) . . . . ?
B1 C1 C2 C3 179.7(2) . . . . ?
P1 C1 C2 C3 42.8(2) . . . . ?
B1 C1 C2 B2 -49.2(3) . . . . ?
P1 C1 C2 B2 173.93(18) . . . . ?
O1 B2 C2 C3 161.2(2) . . . . ?
C51 B2 C2 C3 -80.9(3) . . . . ?
C61 B2 C2 C3 46.3(3) . . . . ?
O1 B2 C2 C1 38.9(2) . . . . ?
C51 B2 C2 C1 156.7(2) . . . . ?
C61 B2 C2 C1 -76.1(3) . . . . ?
C1 C2 C3 C5 -162.0(2) . . . . ?
B2 C2 C3 C5 78.4(3) . . . . ?
C1 C2 C3 C4 -39.2(3) . . . . ?
B2 C2 C3 C4 -158.8(3) . . . . ?
C5 C3 C4 P1 142.8(2) . . . . ?
C2 C3 C4 P1 16.3(3) . . . . ?
C21 P1 C4 C3 128.6(2) . . . . ?
C11 P1 C4 C3 -113.0(2) . . . . ?
C1 P1 C4 C3 8.1(2) . . . . ?
B1 O1 C6 C71 -116.9(3) . . . . ?
B2 O1 C6 C71 84.4(3) . . . . ?
C21 P1 C11 C16 -15.4(3) . . . . ?
C1 P1 C11 C16 117.0(2) . . . . ?
C4 P1 C11 C16 -135.0(2) . . . . ?
C21 P1 C11 C12 164.7(2) . . . . ?
C1 P1 C11 C12 -62.9(3) . . . . ?
C4 P1 C11 C12 45.1(3) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
P1 C11 C12 C13 178.9(2) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C15 C16 C11 -0.3(5) . . . . ?
C12 C11 C16 C15 0.5(4) . . . . ?
P1 C11 C16 C15 -179.4(2) . . . . ?
C11 P1 C21 C22 86.3(3) . . . . ?
C1 P1 C21 C22 -46.8(3) . . . . ?
C4 P1 C21 C22 -155.6(2) . . . . ?
C11 P1 C21 C26 -92.4(3) . . . . ?
C1 P1 C21 C26 134.6(3) . . . . ?
C4 P1 C21 C26 25.8(3) . . . . ?
C26 C21 C22 C23 -2.7(5) . . . . ?
P1 C21 C22 C23 178.7(3) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 C21 -0.8(6) . . . . ?
C22 C21 C26 C25 2.6(5) . . . . ?
P1 C21 C26 C25 -178.8(3) . . . . ?
O1 B1 C31 C36 -86.5(3) . . . . ?
C1 B1 C31 C36 163.8(3) . . . . ?
C41 B1 C31 C36 35.2(4) . . . . ?
O1 B1 C31 C32 93.7(3) . . . . ?
C1 B1 C31 C32 -16.0(4) . . . . ?
C41 B1 C31 C32 -144.7(3) . . . . ?
C36 C31 C32 F32 -179.0(3) . . . . ?
B1 C31 C32 F32 0.9(4) . . . . ?
C36 C31 C32 C33 0.6(4) . . . . ?
B1 C31 C32 C33 -179.5(3) . . . . ?
F32 C32 C33 F33 -0.3(5) . . . . ?
C31 C32 C33 F33 -179.9(3) . . . . ?
F32 C32 C33 C34 179.3(3) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
F33 C33 C34 F34 -0.1(5) . . . . ?
C32 C33 C34 F34 -179.7(3) . . . . ?
F33 C33 C34 C35 178.9(3) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
F34 C34 C35 F35 -0.7(5) . . . . ?
C33 C34 C35 F35 -179.7(3) . . . . ?
F34 C34 C35 C36 -179.8(3) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
F35 C35 C36 F36 -1.0(4) . . . . ?
C34 C35 C36 F36 178.0(3) . . . . ?
F35 C35 C36 C31 -179.9(3) . . . . ?
C34 C35 C36 C31 -0.8(5) . . . . ?
C32 C31 C36 F36 -178.9(3) . . . . ?
B1 C31 C36 F36 1.3(4) . . . . ?
C32 C31 C36 C35 -0.1(4) . . . . ?
B1 C31 C36 C35 -180.0(3) . . . . ?
O1 B1 C41 C42 165.2(2) . . . . ?
C1 B1 C41 C42 -87.5(3) . . . . ?
C31 B1 C41 C42 45.7(3) . . . . ?
O1 B1 C41 C46 -14.7(4) . . . . ?
C1 B1 C41 C46 92.6(3) . . . . ?
C31 B1 C41 C46 -134.3(3) . . . . ?
C46 C41 C42 F42 -177.9(2) . . . . ?
B1 C41 C42 F42 2.1(4) . . . . ?
C46 C41 C42 C43 2.3(4) . . . . ?
B1 C41 C42 C43 -177.7(3) . . . . ?
F42 C42 C43 F43 -0.4(4) . . . . ?
C41 C42 C43 F43 179.3(3) . . . . ?
F42 C42 C43 C44 178.0(3) . . . . ?
C41 C42 C43 C44 -2.2(5) . . . . ?
F43 C43 C44 F44 0.8(4) . . . . ?
C42 C43 C44 F44 -177.7(3) . . . . ?
F43 C43 C44 C45 179.7(3) . . . . ?
C42 C43 C44 C45 1.2(5) . . . . ?
F44 C44 C45 F45 -1.5(4) . . . . ?
C43 C44 C45 F45 179.6(3) . . . . ?
F44 C44 C45 C46 178.2(3) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
F45 C45 C46 F46 0.3(4) . . . . ?
C44 C45 C46 F46 -179.4(3) . . . . ?
F45 C45 C46 C41 -179.3(3) . . . . ?
C44 C45 C46 C41 1.0(5) . . . . ?
C42 C41 C46 F46 178.7(2) . . . . ?
B1 C41 C46 F46 -1.3(4) . . . . ?
C42 C41 C46 C45 -1.7(4) . . . . ?
B1 C41 C46 C45 178.2(3) . . . . ?
O1 B2 C51 C56 -88.2(3) . . . . ?
C2 B2 C51 C56 160.9(3) . . . . ?
C61 B2 C51 C56 33.9(4) . . . . ?
O1 B2 C51 C52 95.7(3) . . . . ?
C2 B2 C51 C52 -15.2(4) . . . . ?
C61 B2 C51 C52 -142.2(3) . . . . ?
C56 C51 C52 F52 -179.1(3) . . . . ?
B2 C51 C52 F52 -2.6(5) . . . . ?
C56 C51 C52 C53 0.7(4) . . . . ?
B2 C51 C52 C53 177.1(3) . . . . ?
F52 C52 C53 F53 0.5(4) . . . . ?
C51 C52 C53 F53 -179.2(3) . . . . ?
F52 C52 C53 C54 179.7(3) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
F53 C53 C54 F54 -1.2(5) . . . . ?
C52 C53 C54 F54 179.7(3) . . . . ?
F53 C53 C54 C55 179.5(3) . . . . ?
C52 C53 C54 C55 0.4(5) . . . . ?
F54 C54 C55 F55 0.1(5) . . . . ?
C53 C54 C55 F55 179.4(3) . . . . ?
F54 C54 C55 C56 179.4(3) . . . . ?
C53 C54 C55 C56 -1.3(5) . . . . ?
F55 C55 C56 F56 1.6(4) . . . . ?
C54 C55 C56 F56 -177.7(3) . . . . ?
F55 C55 C56 C51 -178.7(3) . . . . ?
C54 C55 C56 C51 2.0(5) . . . . ?
C52 C51 C56 F56 178.1(2) . . . . ?
B2 C51 C56 F56 1.5(4) . . . . ?
C52 C51 C56 C55 -1.7(4) . . . . ?
B2 C51 C56 C55 -178.2(3) . . . . ?
O1 B2 C61 C66 -5.9(4) . . . . ?
C2 B2 C61 C66 101.1(3) . . . . ?
C51 B2 C61 C66 -128.1(3) . . . . ?
O1 B2 C61 C62 175.9(2) . . . . ?
C2 B2 C61 C62 -77.2(3) . . . . ?
C51 B2 C61 C62 53.6(4) . . . . ?
C66 C61 C62 F62 176.9(3) . . . . ?
B2 C61 C62 F62 -4.6(4) . . . . ?
C66 C61 C62 C63 -2.1(5) . . . . ?
B2 C61 C62 C63 176.4(3) . . . . ?
F62 C62 C63 F63 1.2(5) . . . . ?
C61 C62 C63 F63 -179.8(3) . . . . ?
F62 C62 C63 C64 -178.0(3) . . . . ?
C61 C62 C63 C64 1.1(5) . . . . ?
F63 C63 C64 F64 0.2(5) . . . . ?
C62 C63 C64 F64 179.4(3) . . . . ?
F63 C63 C64 C65 -178.6(3) . . . . ?
C62 C63 C64 C65 0.6(5) . . . . ?
F64 C64 C65 F65 -1.1(5) . . . . ?
C63 C64 C65 F65 177.6(3) . . . . ?
F64 C64 C65 C66 -179.8(3) . . . . ?
C63 C64 C65 C66 -1.0(5) . . . . ?
C62 C61 C66 F66 -176.4(3) . . . . ?
B2 C61 C66 F66 5.2(5) . . . . ?
C62 C61 C66 C65 1.6(5) . . . . ?
B2 C61 C66 C65 -176.8(3) . . . . ?
F65 C65 C66 F66 -0.7(4) . . . . ?
C64 C65 C66 F66 178.0(3) . . . . ?
F65 C65 C66 C61 -178.8(3) . . . . ?
C64 C65 C66 C61 -0.2(5) . . . . ?
O1 C6 C71 C72 -121.6(3) . . . . ?
O1 C6 C71 C76 64.7(4) . . . . ?
C76 C71 C72 C73 -0.7(4) . . . . ?
C6 C71 C72 C73 -174.8(3) . . . . ?
C71 C72 C73 C74 0.1(5) . . . . ?
C72 C73 C74 C75 0.6(5) . . . . ?
C73 C74 C75 C76 -0.8(5) . . . . ?
C74 C75 C76 C71 0.2(5) . . . . ?
C72 C71 C76 C75 0.6(5) . . . . ?
C6 C71 C76 C75 174.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        67.12
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.048
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erk7261
_database_code_depnum_ccdc_archive 'CCDC 1418757'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H19 B2 F20 O P'
_chemical_formula_weight         972.16

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'
O O 0.0492 0.0322 '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                   11.3678(4)
_cell_length_b                   11.6324(4)
_cell_length_c                   16.8035(7)
_cell_angle_alpha                70.245(2)
_cell_angle_beta                 82.445(2)
_cell_angle_gamma                79.967(3)
_cell_volume                     2052.93(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6424
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_T_max  0.8040
_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            26975
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.28
_diffrn_reflns_theta_max         67.54
_reflns_number_total             7091
_reflns_number_gt                6631
_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 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 0.000 0.500 0.000 226 35 ' '

_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)+(0.0863P)²+0.8231P] 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         7091
_refine_ls_number_parameters     596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.52413(4) 0.74209(4) 0.36719(3) 0.03634(14) Uani 1 1 d . . .
O1 O 0.25135(10) 0.77994(11) 0.21302(7) 0.0338(3) Uani 1 1 d . . .
B1 B 0.29573(18) 0.84332(19) 0.27086(13) 0.0358(4) Uani 1 1 d . . .
B2 B 0.31220(18) 0.63969(19) 0.23673(12) 0.0341(4) Uani 1 1 d . . .
C1 C 0.38787(15) 0.73512(16) 0.32825(11) 0.0350(4) Uani 1 1 d . . .
H1 H 0.3389 0.6886 0.3781 0.042 Uiso 1 1 calc R . .
C2 C 0.43393(15) 0.64622(16) 0.27604(11) 0.0346(4) Uani 1 1 d . . .
H2 H 0.4814 0.6957 0.2266 0.042 Uiso 1 1 calc R . .
C3 C 0.52715(16) 0.53824(17) 0.32288(12) 0.0389(4) Uani 1 1 d . . .
H3 H 0.4854 0.4665 0.3552 0.047 Uiso 1 1 calc R . .
C4 C 0.58365(18) 0.58057(18) 0.38643(13) 0.0435(4) Uani 1 1 d . . .
H4A H 0.6712 0.5704 0.3767 0.052 Uiso 1 1 calc R . .
H4B H 0.5619 0.5317 0.4450 0.052 Uiso 1 1 calc R . .
C5 C 0.62420(18) 0.5004(2) 0.26104(14) 0.0504(5) Uani 1 1 d . . .
H5A H 0.6677 0.5692 0.2307 0.076 Uiso 1 1 calc R . .
H5B H 0.5874 0.4771 0.2209 0.076 Uiso 1 1 calc R . .
H5C H 0.6791 0.4310 0.2922 0.076 Uiso 1 1 calc R . .
C6 C 0.32634(16) 0.88205(17) 0.17271(11) 0.0370(4) Uani 1 1 d . . .
H6 H 0.4101 0.8533 0.1559 0.044 Uiso 1 1 calc R . .
C11 C 0.50314(18) 0.78591(19) 0.46166(12) 0.0436(4) Uani 1 1 d . . .
C12 C 0.3921(2) 0.7917(3) 0.50616(15) 0.0616(6) Uani 1 1 d . . .
H12 H 0.3254 0.7753 0.4862 0.074 Uiso 1 1 calc R . .
C13 C 0.3795(3) 0.8216(3) 0.57976(18) 0.0756(8) Uani 1 1 d . . .
H13 H 0.3040 0.8256 0.6099 0.091 Uiso 1 1 calc R . .
C14 C 0.4757(3) 0.8456(3) 0.60937(17) 0.0755(8) Uani 1 1 d . . .
H14 H 0.4662 0.8663 0.6595 0.091 Uiso 1 1 calc R . .
C15 C 0.5853(3) 0.8394(3) 0.56621(19) 0.0759(8) Uani 1 1 d . . .
H15 H 0.6516 0.8548 0.5872 0.091 Uiso 1 1 calc R . .
C16 C 0.6001(2) 0.8108(2) 0.49172(16) 0.0598(6) Uani 1 1 d . . .
H16 H 0.6758 0.8082 0.4617 0.072 Uiso 1 1 calc R . .
C21 C 0.62244(17) 0.83753(18) 0.29092(12) 0.0407(4) Uani 1 1 d . . .
C22 C 0.7443(2) 0.7986(2) 0.28546(18) 0.0625(6) Uani 1 1 d . . .
H22 H 0.7760 0.7201 0.3201 0.075 Uiso 1 1 calc R . .
C23 C 0.8198(2) 0.8755(3) 0.2287(2) 0.0764(8) Uani 1 1 d . . .
H23 H 0.9028 0.8493 0.2254 0.092 Uiso 1 1 calc R . .
C24 C 0.7740(2) 0.9897(3) 0.17739(18) 0.0685(7) Uani 1 1 d . . .
H24 H 0.8254 1.0412 0.1385 0.082 Uiso 1 1 calc R . .
C25 C 0.6527(2) 1.0287(2) 0.18292(17) 0.0654(7) Uani 1 1 d . . .
H25 H 0.6214 1.1070 0.1479 0.078 Uiso 1 1 calc R . .
C26 C 0.5768(2) 0.9531(2) 0.23987(15) 0.0536(5) Uani 1 1 d . . .
H26 H 0.4941 0.9805 0.2438 0.064 Uiso 1 1 calc R . .
C31 C 0.19311(16) 0.92492(17) 0.31150(12) 0.0383(4) Uani 1 1 d . . .
F32 F 0.06774(14) 0.77034(13) 0.36301(11) 0.0751(5) Uani 1 1 d . . .
C32 C 0.0876(2) 0.8845(2) 0.35388(14) 0.0494(5) Uani 1 1 d . . .
F33 F -0.10012(16) 0.91077(17) 0.42987(14) 0.0954(6) Uani 1 1 d . . .
C33 C -0.0002(2) 0.9546(2) 0.38894(17) 0.0612(6) Uani 1 1 d . . .
F34 F -0.06723(15) 1.14146(17) 0.41684(13) 0.0909(6) Uani 1 1 d . . .
C34 C 0.0170(2) 1.0716(2) 0.38293(18) 0.0634(6) Uani 1 1 d . . .
F35 F 0.13684(16) 1.23083(15) 0.33542(15) 0.0916(6) Uani 1 1 d . . .
C35 C 0.1202(2) 1.1162(2) 0.34196(18) 0.0602(6) Uani 1 1 d . . .
F36 F 0.30475(12) 1.09188(13) 0.26728(12) 0.0717(4) Uani 1 1 d . . .
C36 C 0.20526(18) 1.0430(2) 0.30713(14) 0.0476(5) Uani 1 1 d . . .
C41 C 0.26851(17) 0.98937(17) 0.10654(11) 0.0382(4) Uani 1 1 d . . .
F42 F 0.46066(11) 1.04782(12) 0.06114(8) 0.0531(3) Uani 1 1 d . . .
C42 C 0.34382(17) 1.06779(18) 0.04932(12) 0.0407(4) Uani 1 1 d . . .
F43 F 0.38222(14) 1.22978(13) -0.07607(9) 0.0670(4) Uani 1 1 d . . .
C43 C 0.3039(2) 1.16339(19) -0.02001(13) 0.0491(5) Uani 1 1 d . . .
F44 F 0.14373(17) 1.28393(15) -0.09870(10) 0.0832(5) Uani 1 1 d . . .
C44 C 0.1845(2) 1.1888(2) -0.03263(14) 0.0569(6) Uani 1 1 d . . .
F45 F -0.01109(14) 1.14056(17) 0.01191(12) 0.0891(6) Uani 1 1 d . . .
C45 C 0.1065(2) 1.1166(2) 0.02350(16) 0.0582(6) Uani 1 1 d . . .
F46 F 0.06737(11) 0.95165(14) 0.14327(9) 0.0693(4) Uani 1 1 d . . .
C46 C 0.14867(19) 1.0187(2) 0.09191(13) 0.0481(5) Uani 1 1 d . . .
C51 C 0.33429(16) 0.59173(17) 0.15443(12) 0.0378(4) Uani 1 1 d . . .
F52 F 0.28758(14) 0.78427(11) 0.04704(8) 0.0606(4) Uani 1 1 d . . .
C52 C 0.31823(19) 0.66061(18) 0.07058(12) 0.0441(4) Uani 1 1 d . . .
F53 F 0.31237(18) 0.68259(15) -0.07417(8) 0.0768(5) Uani 1 1 d . . .
C53 C 0.3302(2) 0.6105(2) 0.00584(13) 0.0535(5) Uani 1 1 d . . .
F54 F 0.36958(18) 0.43668(16) -0.03944(10) 0.0829(5) Uani 1 1 d . . .
C54 C 0.3591(2) 0.4859(2) 0.02337(14) 0.0574(6) Uani 1 1 d . . .
F55 F 0.40693(16) 0.28948(13) 0.12284(10) 0.0745(4) Uani 1 1 d . . .
C55 C 0.3774(2) 0.4122(2) 0.10505(15) 0.0529(5) Uani 1 1 d . . .
F56 F 0.38202(12) 0.38877(11) 0.24744(8) 0.0533(3) Uani 1 1 d . . .
C56 C 0.36499(18) 0.46596(18) 0.16798(12) 0.0429(4) Uani 1 1 d . . .
C61 C 0.20472(16) 0.56888(16) 0.30013(11) 0.0356(4) Uani 1 1 d . . .
F62 F 0.30383(10) 0.48328(11) 0.42829(7) 0.0470(3) Uani 1 1 d . . .
C62 C 0.20694(16) 0.49783(17) 0.38497(12) 0.0375(4) Uani 1 1 d . . .
F63 F 0.12436(12) 0.36983(12) 0.51451(8) 0.0590(3) Uani 1 1 d . . .
C63 C 0.11356(18) 0.43789(18) 0.43247(13) 0.0437(4) Uani 1 1 d . . .
F64 F -0.08269(12) 0.39206(14) 0.44068(10) 0.0680(4) Uani 1 1 d . . .
C64 C 0.00967(18) 0.44823(19) 0.39575(15) 0.0489(5) Uani 1 1 d . . .
F65 F -0.10014(11) 0.53066(14) 0.27516(10) 0.0672(4) Uani 1 1 d . . .
C65 C 0.00135(17) 0.5188(2) 0.31220(15) 0.0476(5) Uani 1 1 d . . .
F66 F 0.08049(11) 0.64590(12) 0.18548(8) 0.0535(3) Uani 1 1 d . . .
C66 C 0.09684(17) 0.57698(18) 0.26710(13) 0.0410(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 C1 1.7833(18) . ?
P1 C21 1.7938(19) . ?
P1 C11 1.800(2) . ?
P1 C4 1.816(2) . ?
O1 C6 1.501(2) . ?
O1 B1 1.577(2) . ?
O1 B2 1.593(2) . ?
B1 C6 1.564(3) . ?
B1 C31 1.603(3) . ?
B1 C1 1.612(3) . ?
B2 C2 1.633(3) . ?
B2 C51 1.633(3) . ?
B2 C61 1.650(3) . ?
C1 C2 1.555(2) . ?
C1 H1 0.9900 . ?
C2 C3 1.552(2) . ?
C2 H2 0.9900 . ?
C3 C5 1.526(3) . ?
C3 C4 1.562(3) . ?
C3 H3 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C41 1.482(3) . ?
C6 H6 0.9900 . ?
C11 C16 1.381(3) . ?
C11 C12 1.383(3) . ?
C12 C13 1.378(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.365(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.360(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C26 1.381(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.386(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.372(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C31 C36 1.381(3) . ?
C31 C32 1.383(3) . ?
F32 C32 1.339(3) . ?
C32 C33 1.377(3) . ?
F33 C33 1.335(3) . ?
C33 C34 1.376(4) . ?
F34 C34 1.342(3) . ?
C34 C35 1.371(4) . ?
F35 C35 1.345(3) . ?
C35 C36 1.380(3) . ?
F36 C36 1.348(3) . ?
C41 C46 1.379(3) . ?
C41 C42 1.397(3) . ?
F42 C42 1.337(2) . ?
C42 C43 1.374(3) . ?
F43 C43 1.343(2) . ?
C43 C44 1.368(4) . ?
F44 C44 1.341(2) . ?
C44 C45 1.373(4) . ?
F45 C45 1.343(3) . ?
C45 C46 1.385(3) . ?
F46 C46 1.339(2) . ?
C51 C52 1.383(3) . ?
C51 C56 1.390(3) . ?
F52 C52 1.351(2) . ?
C52 C53 1.380(3) . ?
F53 C53 1.342(3) . ?
C53 C54 1.366(3) . ?
F54 C54 1.345(3) . ?
C54 C55 1.371(3) . ?
F55 C55 1.346(3) . ?
C55 C56 1.380(3) . ?
F56 C56 1.350(2) . ?
C61 C62 1.386(3) . ?
C61 C66 1.387(3) . ?
F62 C62 1.354(2) . ?
C62 C63 1.382(3) . ?
F63 C63 1.347(2) . ?
C63 C64 1.372(3) . ?
F64 C64 1.340(2) . ?
C64 C65 1.372(3) . ?
F65 C65 1.346(2) . ?
C65 C66 1.380(3) . ?
F66 C66 1.353(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
C1 P1 C21 114.83(8) . . ?
C1 P1 C11 113.95(9) . . ?
C21 P1 C11 108.67(9) . . ?
C1 P1 C4 95.80(9) . . ?
C21 P1 C4 109.94(10) . . ?
C11 P1 C4 113.22(9) . . ?
C6 O1 B1 61.02(11) . . ?
C6 O1 B2 120.13(13) . . ?
B1 O1 B2 109.61(12) . . ?
C6 B1 O1 57.11(11) . . ?
C6 B1 C31 120.68(16) . . ?
O1 B1 C31 115.46(15) . . ?
C6 B1 C1 116.43(16) . . ?
O1 B1 C1 103.35(14) . . ?
C31 B1 C1 121.86(16) . . ?
O1 B2 C2 100.87(13) . . ?
O1 B2 C51 111.86(14) . . ?
C2 B2 C51 115.04(15) . . ?
O1 B2 C61 101.09(13) . . ?
C2 B2 C61 119.65(15) . . ?
C51 B2 C61 107.20(14) . . ?
C2 C1 B1 105.80(14) . . ?
C2 C1 P1 100.49(11) . . ?
B1 C1 P1 130.36(13) . . ?
C2 C1 H1 106.0 . . ?
B1 C1 H1 106.0 . . ?
P1 C1 H1 106.0 . . ?
C3 C2 C1 111.57(14) . . ?
C3 C2 B2 128.49(15) . . ?
C1 C2 B2 102.35(14) . . ?
C3 C2 H2 104.0 . . ?
C1 C2 H2 104.0 . . ?
B2 C2 H2 104.0 . . ?
C5 C3 C2 111.67(16) . . ?
C5 C3 C4 110.54(16) . . ?
C2 C3 C4 107.92(15) . . ?
C5 C3 H3 108.9 . . ?
C2 C3 H3 108.9 . . ?
C4 C3 H3 108.9 . . ?
C3 C4 P1 106.37(12) . . ?
C3 C4 H4A 110.5 . . ?
P1 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
P1 C4 H4B 110.5 . . ?
H4A C4 H4B 108.6 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C41 C6 O1 114.62(14) . . ?
C41 C6 B1 127.73(17) . . ?
O1 C6 B1 61.87(11) . . ?
C41 C6 H6 113.8 . . ?
O1 C6 H6 113.8 . . ?
B1 C6 H6 113.8 . . ?
C16 C11 C12 119.3(2) . . ?
C16 C11 P1 119.59(17) . . ?
C12 C11 P1 121.08(17) . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.8(3) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C26 C21 C22 119.7(2) . . ?
C26 C21 P1 119.79(15) . . ?
C22 C21 P1 120.49(17) . . ?
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 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.0(2) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C36 C31 C32 114.64(18) . . ?
C36 C31 B1 121.40(17) . . ?
C32 C31 B1 123.96(17) . . ?
F32 C32 C33 116.7(2) . . ?
F32 C32 C31 119.48(18) . . ?
C33 C32 C31 123.8(2) . . ?
F33 C33 C34 119.5(2) . . ?
F33 C33 C32 121.5(2) . . ?
C34 C33 C32 119.0(2) . . ?
F34 C34 C35 120.3(2) . . ?
F34 C34 C33 120.1(2) . . ?
C35 C34 C33 119.7(2) . . ?
F35 C35 C34 119.8(2) . . ?
F35 C35 C36 120.8(2) . . ?
C34 C35 C36 119.3(2) . . ?
F36 C36 C35 116.78(19) . . ?
F36 C36 C31 119.69(18) . . ?
C35 C36 C31 123.5(2) . . ?
C46 C41 C42 115.40(17) . . ?
C46 C41 C6 127.64(17) . . ?
C42 C41 C6 116.89(17) . . ?
F42 C42 C43 118.11(17) . . ?
F42 C42 C41 118.86(17) . . ?
C43 C42 C41 123.01(19) . . ?
F43 C43 C44 120.19(19) . . ?
F43 C43 C42 120.1(2) . . ?
C44 C43 C42 119.67(19) . . ?
F44 C44 C43 120.4(2) . . ?
F44 C44 C45 120.3(2) . . ?
C43 C44 C45 119.33(19) . . ?
F45 C45 C44 120.0(2) . . ?
F45 C45 C46 119.8(2) . . ?
C44 C45 C46 120.2(2) . . ?
F46 C46 C41 120.97(18) . . ?
F46 C46 C45 116.75(19) . . ?
C41 C46 C45 122.3(2) . . ?
C52 C51 C56 113.72(17) . . ?
C52 C51 B2 127.84(17) . . ?
C56 C51 B2 118.29(16) . . ?
F52 C52 C53 115.23(18) . . ?
F52 C52 C51 120.95(17) . . ?
C53 C52 C51 123.81(19) . . ?
F53 C53 C54 119.48(19) . . ?
F53 C53 C52 120.8(2) . . ?
C54 C53 C52 119.7(2) . . ?
F54 C54 C53 119.9(2) . . ?
F54 C54 C55 120.6(2) . . ?
C53 C54 C55 119.52(19) . . ?
F55 C55 C54 119.96(19) . . ?
F55 C55 C56 121.0(2) . . ?
C54 C55 C56 119.0(2) . . ?
F56 C56 C55 116.43(18) . . ?
F56 C56 C51 119.32(17) . . ?
C55 C56 C51 124.23(19) . . ?
C62 C61 C66 113.10(16) . . ?
C62 C61 B2 128.42(16) . . ?
C66 C61 B2 118.47(16) . . ?
F62 C62 C63 114.50(17) . . ?
F62 C62 C61 121.11(16) . . ?
C63 C62 C61 124.39(18) . . ?
F63 C63 C64 120.14(18) . . ?
F63 C63 C62 120.17(19) . . ?
C64 C63 C62 119.69(19) . . ?
F64 C64 C63 120.9(2) . . ?
F64 C64 C65 120.5(2) . . ?
C63 C64 C65 118.68(18) . . ?
F65 C65 C64 119.57(18) . . ?
F65 C65 C66 120.7(2) . . ?
C64 C65 C66 119.72(18) . . ?
F66 C66 C65 115.85(17) . . ?
F66 C66 C61 119.74(17) . . ?
C65 C66 C61 124.41(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
B2 O1 B1 C6 114.32(14) . . . . ?
C6 O1 B1 C31 111.41(18) . . . . ?
B2 O1 B1 C31 -134.27(15) . . . . ?
C6 O1 B1 C1 -113.04(16) . . . . ?
B2 O1 B1 C1 1.28(17) . . . . ?
C6 O1 B2 C2 41.86(17) . . . . ?
B1 O1 B2 C2 -25.31(16) . . . . ?
C6 O1 B2 C51 -80.92(18) . . . . ?
B1 O1 B2 C51 -148.09(14) . . . . ?
C6 O1 B2 C61 165.30(13) . . . . ?
B1 O1 B2 C61 98.13(14) . . . . ?
C6 B1 C1 C2 -34.6(2) . . . . ?
O1 B1 C1 C2 25.09(17) . . . . ?
C31 B1 C1 C2 156.98(16) . . . . ?
C6 B1 C1 P1 84.7(2) . . . . ?
O1 B1 C1 P1 144.35(14) . . . . ?
C31 B1 C1 P1 -83.8(2) . . . . ?
C21 P1 C1 C2 76.61(13) . . . . ?
C11 P1 C1 C2 -157.12(11) . . . . ?
C4 P1 C1 C2 -38.52(12) . . . . ?
C21 P1 C1 B1 -44.77(19) . . . . ?
C11 P1 C1 B1 81.50(18) . . . . ?
C4 P1 C1 B1 -159.90(17) . . . . ?
B1 C1 C2 C3 178.41(14) . . . . ?
P1 C1 C2 C3 40.94(16) . . . . ?
B1 C1 C2 B2 -41.08(16) . . . . ?
P1 C1 C2 B2 -178.55(11) . . . . ?
O1 B2 C2 C3 171.00(16) . . . . ?
C51 B2 C2 C3 -68.5(2) . . . . ?
C61 B2 C2 C3 61.4(2) . . . . ?
O1 B2 C2 C1 40.07(15) . . . . ?
C51 B2 C2 C1 160.62(15) . . . . ?
C61 B2 C2 C1 -69.48(19) . . . . ?
C1 C2 C3 C5 -144.91(16) . . . . ?
B2 C2 C3 C5 87.6(2) . . . . ?
C1 C2 C3 C4 -23.23(19) . . . . ?
B2 C2 C3 C4 -150.69(17) . . . . ?
C5 C3 C4 P1 116.63(16) . . . . ?
C2 C3 C4 P1 -5.75(18) . . . . ?
C1 P1 C4 C3 27.19(14) . . . . ?
C21 P1 C4 C3 -91.88(14) . . . . ?
C11 P1 C4 C3 146.38(13) . . . . ?
B1 O1 C6 C41 -121.22(18) . . . . ?
B2 O1 C6 C41 141.77(15) . . . . ?
B2 O1 C6 B1 -97.01(15) . . . . ?
O1 B1 C6 C41 100.6(2) . . . . ?
C31 B1 C6 C41 -1.6(3) . . . . ?
C1 B1 C6 C41 -170.24(17) . . . . ?
C31 B1 C6 O1 -102.22(18) . . . . ?
C1 B1 C6 O1 89.17(16) . . . . ?
C1 P1 C11 C16 -171.37(18) . . . . ?
C21 P1 C11 C16 -41.9(2) . . . . ?
C4 P1 C11 C16 80.5(2) . . . . ?
C1 P1 C11 C12 10.5(2) . . . . ?
C21 P1 C11 C12 139.95(19) . . . . ?
C4 P1 C11 C12 -97.6(2) . . . . ?
C16 C11 C12 C13 -0.2(4) . . . . ?
P1 C11 C12 C13 177.9(2) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C12 C11 C16 C15 0.8(4) . . . . ?
P1 C11 C16 C15 -177.3(2) . . . . ?
C14 C15 C16 C11 -1.2(4) . . . . ?
C1 P1 C21 C26 45.5(2) . . . . ?
C11 P1 C21 C26 -83.44(19) . . . . ?
C4 P1 C21 C26 152.13(18) . . . . ?
C1 P1 C21 C22 -137.44(19) . . . . ?
C11 P1 C21 C22 93.6(2) . . . . ?
C4 P1 C21 C22 -30.8(2) . . . . ?
C26 C21 C22 C23 -0.2(4) . . . . ?
P1 C21 C22 C23 -177.3(2) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C22 C21 C26 C25 0.8(4) . . . . ?
P1 C21 C26 C25 177.87(19) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C6 B1 C31 C36 -66.0(2) . . . . ?
O1 B1 C31 C36 -131.32(19) . . . . ?
C1 B1 C31 C36 102.0(2) . . . . ?
C6 B1 C31 C32 114.8(2) . . . . ?
O1 B1 C31 C32 49.4(3) . . . . ?
C1 B1 C31 C32 -77.2(2) . . . . ?
C36 C31 C32 F32 -178.9(2) . . . . ?
B1 C31 C32 F32 0.4(3) . . . . ?
C36 C31 C32 C33 0.5(3) . . . . ?
B1 C31 C32 C33 179.8(2) . . . . ?
F32 C32 C33 F33 -0.1(4) . . . . ?
C31 C32 C33 F33 -179.4(2) . . . . ?
F32 C32 C33 C34 178.6(2) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
F33 C33 C34 F34 -1.1(4) . . . . ?
C32 C33 C34 F34 -179.8(3) . . . . ?
F33 C33 C34 C35 179.1(3) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
F34 C34 C35 F35 -0.3(4) . . . . ?
C33 C34 C35 F35 179.5(3) . . . . ?
F34 C34 C35 C36 -179.6(2) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
F35 C35 C36 F36 0.4(4) . . . . ?
C34 C35 C36 F36 179.7(2) . . . . ?
F35 C35 C36 C31 -179.8(2) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C32 C31 C36 F36 180.0(2) . . . . ?
B1 C31 C36 F36 0.6(3) . . . . ?
C32 C31 C36 C35 0.1(3) . . . . ?
B1 C31 C36 C35 -179.2(2) . . . . ?
O1 C6 C41 C46 16.2(3) . . . . ?
B1 C6 C41 C46 -56.2(3) . . . . ?
O1 C6 C41 C42 -160.50(16) . . . . ?
B1 C6 C41 C42 127.0(2) . . . . ?
C46 C41 C42 F42 177.69(18) . . . . ?
C6 C41 C42 F42 -5.2(3) . . . . ?
C46 C41 C42 C43 -3.8(3) . . . . ?
C6 C41 C42 C43 173.34(18) . . . . ?
F42 C42 C43 F43 3.4(3) . . . . ?
C41 C42 C43 F43 -175.08(18) . . . . ?
F42 C42 C43 C44 -178.00(19) . . . . ?
C41 C42 C43 C44 3.5(3) . . . . ?
F43 C43 C44 F44 -3.3(3) . . . . ?
C42 C43 C44 F44 178.2(2) . . . . ?
F43 C43 C44 C45 177.3(2) . . . . ?
C42 C43 C44 C45 -1.3(4) . . . . ?
F44 C44 C45 F45 0.6(4) . . . . ?
C43 C44 C45 F45 180.0(2) . . . . ?
F44 C44 C45 C46 -179.8(2) . . . . ?
C43 C44 C45 C46 -0.3(4) . . . . ?
C42 C41 C46 F46 -178.86(19) . . . . ?
C6 C41 C46 F46 4.4(3) . . . . ?
C42 C41 C46 C45 2.1(3) . . . . ?
C6 C41 C46 C45 -174.7(2) . . . . ?
F45 C45 C46 F46 0.5(4) . . . . ?
C44 C45 C46 F46 -179.2(2) . . . . ?
F45 C45 C46 C41 179.5(2) . . . . ?
C44 C45 C46 C41 -0.1(4) . . . . ?
O1 B2 C51 C52 7.2(3) . . . . ?
C2 B2 C51 C52 -107.1(2) . . . . ?
C61 B2 C51 C52 117.2(2) . . . . ?
O1 B2 C51 C56 -167.81(16) . . . . ?
C2 B2 C51 C56 77.9(2) . . . . ?
C61 B2 C51 C56 -57.9(2) . . . . ?
C56 C51 C52 F52 179.68(18) . . . . ?
B2 C51 C52 F52 4.4(3) . . . . ?
C56 C51 C52 C53 0.5(3) . . . . ?
B2 C51 C52 C53 -174.7(2) . . . . ?
F52 C52 C53 F53 0.3(3) . . . . ?
C51 C52 C53 F53 179.4(2) . . . . ?
F52 C52 C53 C54 -179.0(2) . . . . ?
C51 C52 C53 C54 0.2(4) . . . . ?
F53 C53 C54 F54 0.1(4) . . . . ?
C52 C53 C54 F54 179.3(2) . . . . ?
F53 C53 C54 C55 179.9(2) . . . . ?
C52 C53 C54 C55 -0.8(4) . . . . ?
F54 C54 C55 F55 0.4(4) . . . . ?
C53 C54 C55 F55 -179.5(2) . . . . ?
F54 C54 C55 C56 -179.5(2) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
F55 C55 C56 F56 -1.0(3) . . . . ?
C54 C55 C56 F56 178.9(2) . . . . ?
F55 C55 C56 C51 -179.72(19) . . . . ?
C54 C55 C56 C51 0.2(3) . . . . ?
C52 C51 C56 F56 -179.40(17) . . . . ?
B2 C51 C56 F56 -3.7(3) . . . . ?
C52 C51 C56 C55 -0.7(3) . . . . ?
B2 C51 C56 C55 174.99(19) . . . . ?
O1 B2 C61 C62 -117.97(19) . . . . ?
C2 B2 C61 C62 -8.5(3) . . . . ?
C51 B2 C61 C62 124.78(19) . . . . ?
O1 B2 C61 C66 63.12(19) . . . . ?
C2 B2 C61 C66 172.56(16) . . . . ?
C51 B2 C61 C66 -54.1(2) . . . . ?
C66 C61 C62 F62 -177.80(16) . . . . ?
B2 C61 C62 F62 3.2(3) . . . . ?
C66 C61 C62 C63 1.5(3) . . . . ?
B2 C61 C62 C63 -177.43(18) . . . . ?
F62 C62 C63 F63 -1.3(3) . . . . ?
C61 C62 C63 F63 179.38(17) . . . . ?
F62 C62 C63 C64 178.60(17) . . . . ?
C61 C62 C63 C64 -0.8(3) . . . . ?
F63 C63 C64 F64 0.6(3) . . . . ?
C62 C63 C64 F64 -179.29(18) . . . . ?
F63 C63 C64 C65 179.66(18) . . . . ?
C62 C63 C64 C65 -0.2(3) . . . . ?
F64 C64 C65 F65 -0.5(3) . . . . ?
C63 C64 C65 F65 -179.60(18) . . . . ?
F64 C64 C65 C66 179.35(18) . . . . ?
C63 C64 C65 C66 0.2(3) . . . . ?
F65 C65 C66 F66 0.7(3) . . . . ?
C64 C65 C66 F66 -179.18(18) . . . . ?
F65 C65 C66 C61 -179.50(18) . . . . ?
C64 C65 C66 C61 0.7(3) . . . . ?
C62 C61 C66 F66 178.37(16) . . . . ?
B2 C61 C66 F66 -2.6(3) . . . . ?
C62 C61 C66 C65 -1.5(3) . . . . ?
B2 C61 C66 C65 177.60(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        67.54
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.052
#=============================================================================
#  end of cif data for "erk7261" (compound 10) 
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================

