# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_erk6952

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H53 B N P'
_chemical_formula_weight         589.61

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'
N N 0.0311 0.0180 '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                   14.6590(9)
_cell_length_b                   12.4208(4)
_cell_length_c                   20.7836(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.784(3)
_cell_angle_gamma                90.00
_cell_volume                     3582.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6064
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8815
_exptl_absorpt_correction_T_max  0.9581
_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            28433
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.21
_diffrn_reflns_theta_max         67.11
_reflns_number_total             6234
_reflns_number_gt                4372
_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 n-Butyl group at N1 atom is disordered over two positions. Several 
 restraints (SADI, SIMU, ISOR and SAME) 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)+(0.0512P)²+1.9790P] 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         6234
_refine_ls_number_parameters     422
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.046
_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 0.26436(5) 0.09294(5) 0.42859(3) 0.05367(19) Uani 1 1 d . . .
B1 B 0.2849(2) 0.4668(2) 0.52630(14) 0.0504(7) Uani 1 1 d . . .
C1 C 0.21665(17) 0.2275(2) 0.39397(12) 0.0531(6) Uani 1 1 d . . .
H1 H 0.2064 0.2331 0.3446 0.064 Uiso 1 1 calc R . .
C2 C 0.28698(18) 0.31458(19) 0.43525(12) 0.0526(6) Uani 1 1 d . . .
H2A H 0.3529 0.2863 0.4517 0.063 Uiso 1 1 calc R . .
H2B H 0.2860 0.3779 0.4069 0.063 Uiso 1 1 calc R . .
C3 C 0.25238(17) 0.34507(19) 0.49587(12) 0.0499(6) Uani 1 1 d . . .
H3 H 0.2823 0.2934 0.5329 0.060 Uiso 1 1 calc R . .
C4 C 0.14606(18) 0.3179(2) 0.46822(13) 0.0555(6) Uani 1 1 d . . .
C5 C 0.0712(2) 0.3501(3) 0.49116(16) 0.0736(8) Uani 1 1 d . . .
H5 H 0.0838 0.3936 0.5300 0.088 Uiso 1 1 calc R . .
C6 C -0.0216(2) 0.3179(3) 0.45674(18) 0.0890(10) Uani 1 1 d . . .
H6 H -0.0722 0.3399 0.4724 0.107 Uiso 1 1 calc R . .
C7 C -0.0415(2) 0.2539(3) 0.39964(18) 0.0874(10) Uani 1 1 d . . .
H7 H -0.1053 0.2331 0.3765 0.105 Uiso 1 1 calc R . .
C8 C 0.0324(2) 0.2202(2) 0.37638(16) 0.0726(8) Uani 1 1 d . . .
H8 H 0.0193 0.1762 0.3376 0.087 Uiso 1 1 calc R . .
C9 C 0.12604(18) 0.2522(2) 0.41107(13) 0.0574(6) Uani 1 1 d . . .
C11 C 0.36075(18) 0.04955(19) 0.39485(12) 0.0510(6) Uani 1 1 d . . .
C12 C 0.40260(18) 0.10363(19) 0.35126(12) 0.0511(6) Uani 1 1 d . . .
C13 C 0.48156(19) 0.0576(2) 0.33790(13) 0.0608(7) Uani 1 1 d . . .
H13 H 0.5092 0.0951 0.3095 0.073 Uiso 1 1 calc R . .
C14 C 0.5211(2) -0.0403(3) 0.36423(14) 0.0689(8) Uani 1 1 d . . .
C15 C 0.4802(2) -0.0916(2) 0.40709(15) 0.0696(8) Uani 1 1 d . . .
H15 H 0.5057 -0.1583 0.4258 0.084 Uiso 1 1 calc R . .
C16 C 0.4034(2) -0.0495(2) 0.42381(13) 0.0592(7) Uani 1 1 d . . .
C17 C 0.3683(2) 0.2094(2) 0.31614(13) 0.0601(7) Uani 1 1 d . . .
H17A H 0.4091 0.2299 0.2896 0.090 Uiso 1 1 calc R . .
H17B H 0.3714 0.2644 0.3499 0.090 Uiso 1 1 calc R . .
H17C H 0.3023 0.2019 0.2864 0.090 Uiso 1 1 calc R . .
C18 C 0.6058(3) -0.0878(3) 0.34774(19) 0.0995(12) Uani 1 1 d . . .
H18A H 0.5826 -0.1346 0.3085 0.149 Uiso 1 1 calc R . .
H18B H 0.6452 -0.1290 0.3863 0.149 Uiso 1 1 calc R . .
H18C H 0.6440 -0.0303 0.3378 0.149 Uiso 1 1 calc R . .
C19 C 0.3694(2) -0.1109(2) 0.47451(16) 0.0772(9) Uani 1 1 d . . .
H19A H 0.4129 -0.1704 0.4927 0.116 Uiso 1 1 calc R . .
H19B H 0.3050 -0.1385 0.4522 0.116 Uiso 1 1 calc R . .
H19C H 0.3683 -0.0632 0.5112 0.116 Uiso 1 1 calc R . .
C21 C 0.1597(2) 0.0048(2) 0.38763(14) 0.0612(7) Uani 1 1 d . . .
C22 C 0.1226(2) -0.0214(2) 0.31771(14) 0.0631(7) Uani 1 1 d . . .
C23 C 0.0367(2) -0.0789(2) 0.29330(18) 0.0763(8) Uani 1 1 d . . .
H23 H 0.0129 -0.0954 0.2467 0.092 Uiso 1 1 calc R . .
C24 C -0.0146(2) -0.1127(3) 0.3345(2) 0.0855(10) Uani 1 1 d . . .
C25 C 0.0233(2) -0.0909(3) 0.4032(2) 0.0884(10) Uani 1 1 d . . .
H25 H -0.0096 -0.1158 0.4324 0.106 Uiso 1 1 calc R . .
C26 C 0.1095(2) -0.0328(2) 0.43088(17) 0.0739(8) Uani 1 1 d . . .
C27 C 0.1712(2) 0.0113(3) 0.26728(14) 0.0756(8) Uani 1 1 d . . .
H27A H 0.1336 -0.0138 0.2224 0.113 Uiso 1 1 calc R . .
H27B H 0.2351 -0.0202 0.2800 0.113 Uiso 1 1 calc R . .
H27C H 0.1764 0.0892 0.2668 0.113 Uiso 1 1 calc R . .
C28 C -0.1092(3) -0.1739(3) 0.3076(2) 0.1216(15) Uani 1 1 d . . .
H28A H -0.1017 -0.2329 0.2791 0.182 Uiso 1 1 calc R . .
H28B H -0.1592 -0.1257 0.2811 0.182 Uiso 1 1 calc R . .
H28C H -0.1269 -0.2022 0.3454 0.182 Uiso 1 1 calc R . .
C29 C 0.1443(3) -0.0108(3) 0.50674(18) 0.1006(12) Uani 1 1 d . . .
H29A H 0.2096 -0.0374 0.5264 0.151 Uiso 1 1 calc R . .
H29B H 0.1024 -0.0471 0.5277 0.151 Uiso 1 1 calc R . .
H29C H 0.1431 0.0661 0.5146 0.151 Uiso 1 1 calc R . .
C31 C 0.39751(17) 0.49325(19) 0.53679(12) 0.0517(6) Uani 1 1 d . . .
H31 H 0.4094 0.4786 0.4934 0.062 Uiso 1 1 calc R . .
C32 C 0.45898(19) 0.4153(2) 0.59017(13) 0.0624(7) Uani 1 1 d . . .
H32A H 0.5270 0.4332 0.5989 0.075 Uiso 1 1 calc R . .
H32B H 0.4487 0.3423 0.5713 0.075 Uiso 1 1 calc R . .
C33 C 0.4389(2) 0.4150(3) 0.65805(14) 0.0748(8) Uani 1 1 d . . .
H33A H 0.4727 0.4761 0.6852 0.090 Uiso 1 1 calc R . .
H33B H 0.4661 0.3490 0.6827 0.090 Uiso 1 1 calc R . .
C34 C 0.3321(2) 0.4215(3) 0.65265(14) 0.0718(8) Uani 1 1 d . . .
H34A H 0.3043 0.3491 0.6432 0.086 Uiso 1 1 calc R . .
H34B H 0.3281 0.4437 0.6969 0.086 Uiso 1 1 calc R . .
C35 C 0.27033(19) 0.4983(2) 0.59847(13) 0.0595(7) Uani 1 1 d . . .
H35 H 0.2019 0.4862 0.5943 0.071 Uiso 1 1 calc R . .
C36 C 0.2935(2) 0.6180(2) 0.61489(16) 0.0727(8) Uani 1 1 d . . .
H36A H 0.2451 0.6614 0.5815 0.087 Uiso 1 1 calc R . .
H36B H 0.2876 0.6332 0.6596 0.087 Uiso 1 1 calc R . .
C37 C 0.3933(2) 0.6539(2) 0.61521(17) 0.0762(9) Uani 1 1 d . . .
H37A H 0.4413 0.6289 0.6573 0.091 Uiso 1 1 calc R . .
H37B H 0.3954 0.7327 0.6151 0.091 Uiso 1 1 calc R . .
C38 C 0.4208(2) 0.6120(2) 0.55482(15) 0.0682(8) Uani 1 1 d . . .
H38A H 0.4902 0.6227 0.5645 0.082 Uiso 1 1 calc R . .
H38B H 0.3876 0.6557 0.5149 0.082 Uiso 1 1 calc R . .
C41 C 0.2211(2) 0.5440(2) 0.46702(15) 0.0605(7) Uani 1 1 d . . .
N1 N 0.1764(2) 0.5942(2) 0.42218(14) 0.0805(7) Uani 1 1 d . A .
C42 C 0.1230(3) 0.6560(4) 0.3631(2) 0.1296(17) Uani 1 1 d D . .
H42A H 0.1315 0.7330 0.3735 0.156 Uiso 0.653(10) 1 calc PR A 1
H42B H 0.0542 0.6391 0.3510 0.156 Uiso 0.653(10) 1 calc PR A 1
H42C H 0.0987 0.7215 0.3782 0.156 Uiso 0.347(10) 1 calc PR A 2
H42D H 0.0672 0.6137 0.3364 0.156 Uiso 0.347(10) 1 calc PR A 2
C43 C 0.1574(5) 0.6303(8) 0.3052(3) 0.112(3) Uani 0.653(10) 1 d PDU A 1
H43A H 0.1125 0.6582 0.2627 0.134 Uiso 0.653(10) 1 calc PR A 1
H43B H 0.1632 0.5522 0.3008 0.134 Uiso 0.653(10) 1 calc PR A 1
C44 C 0.2588(5) 0.6859(7) 0.3212(4) 0.113(3) Uani 0.653(10) 1 d PDU A 1
H44A H 0.3042 0.6619 0.3647 0.135 Uiso 0.653(10) 1 calc PR A 1
H44B H 0.2540 0.7646 0.3207 0.135 Uiso 0.653(10) 1 calc PR A 1
C45 C 0.2882(8) 0.6387(11) 0.2545(6) 0.179(5) Uani 0.653(10) 1 d PDU A 1
H45A H 0.3511 0.6660 0.2566 0.269 Uiso 0.653(10) 1 calc PR A 1
H45B H 0.2406 0.6624 0.2126 0.269 Uiso 0.653(10) 1 calc PR A 1
H45C H 0.2898 0.5607 0.2559 0.269 Uiso 0.653(10) 1 calc PR A 1
C43A C 0.1798(14) 0.6864(13) 0.3193(9) 0.121(6) Uani 0.347(10) 1 d PDU A 2
H43C H 0.2258 0.7414 0.3439 0.145 Uiso 0.347(10) 1 calc PR A 2
H43D H 0.1354 0.7219 0.2793 0.145 Uiso 0.347(10) 1 calc PR A 2
C44A C 0.2372(10) 0.6038(10) 0.2929(8) 0.117(5) Uani 0.347(10) 1 d PDU A 2
H44C H 0.1979 0.5645 0.2526 0.140 Uiso 0.347(10) 1 calc PR A 2
H44D H 0.2748 0.5539 0.3280 0.140 Uiso 0.347(10) 1 calc PR A 2
C45A C 0.3031(11) 0.7028(12) 0.2753(8) 0.118(5) Uani 0.347(10) 1 d PDU A 2
H45D H 0.3461 0.6729 0.2529 0.177 Uiso 0.347(10) 1 calc PR A 2
H45E H 0.3407 0.7377 0.3172 0.177 Uiso 0.347(10) 1 calc PR A 2
H45F H 0.2607 0.7550 0.2457 0.177 Uiso 0.347(10) 1 calc PR A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C11 1.848(3) . ?
P1 C21 1.853(3) . ?
P1 C1 1.864(3) . ?
B1 C41 1.603(4) . ?
B1 C31 1.627(4) . ?
B1 C35 1.630(4) . ?
B1 C3 1.649(4) . ?
C1 C9 1.513(3) . ?
C1 C2 1.549(3) . ?
C1 H1 0.9900 . ?
C2 C3 1.549(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.515(3) . ?
C3 H3 0.9900 . ?
C4 C5 1.389(3) . ?
C4 C9 1.392(3) . ?
C5 C6 1.377(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.379(4) . ?
C6 H6 0.9400 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9400 . ?
C8 C9 1.387(4) . ?
C8 H8 0.9400 . ?
C11 C12 1.417(3) . ?
C11 C16 1.423(3) . ?
C12 C13 1.397(3) . ?
C12 C17 1.508(3) . ?
C13 C14 1.382(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.380(4) . ?
C14 C18 1.510(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9400 . ?
C16 C19 1.510(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C21 C26 1.412(4) . ?
C21 C22 1.416(4) . ?
C22 C23 1.393(4) . ?
C22 C27 1.501(4) . ?
C23 C24 1.375(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.380(5) . ?
C24 C28 1.522(4) . ?
C25 C26 1.408(4) . ?
C25 H25 0.9400 . ?
C26 C29 1.517(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 C32 1.529(3) . ?
C31 C38 1.533(4) . ?
C31 H31 0.9900 . ?
C32 C33 1.531(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.535(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.531(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.538(4) . ?
C35 H35 0.9900 . ?
C36 C37 1.527(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.528(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C41 N1 1.137(3) . ?
N1 C42 1.445(4) . ?
C42 C43A 1.467(13) . ?
C42 C43 1.482(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42D 0.9800 . ?
C43 C44 1.574(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.684(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C43A C44A 1.536(13) . ?
C43A H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C44A C45A 1.675(13) . ?
C44A H44C 0.9800 . ?
C44A H44D 0.9800 . ?
C45A H45D 0.9700 . ?
C45A H45E 0.9700 . ?
C45A H45F 0.9700 . ?

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 105.93(11) . . ?
C11 P1 C1 110.65(11) . . ?
C21 P1 C1 101.52(12) . . ?
C41 B1 C31 107.3(2) . . ?
C41 B1 C35 110.3(2) . . ?
C31 B1 C35 104.8(2) . . ?
C41 B1 C3 103.2(2) . . ?
C31 B1 C3 113.1(2) . . ?
C35 B1 C3 117.8(2) . . ?
C9 C1 C2 101.88(19) . . ?
C9 C1 P1 109.90(17) . . ?
C2 C1 P1 108.20(17) . . ?
C9 C1 H1 112.1 . . ?
C2 C1 H1 112.1 . . ?
P1 C1 H1 112.1 . . ?
C3 C2 C1 106.70(19) . . ?
C3 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C4 C3 C2 101.73(19) . . ?
C4 C3 B1 119.0(2) . . ?
C2 C3 B1 113.96(19) . . ?
C4 C3 H3 107.2 . . ?
C2 C3 H3 107.2 . . ?
B1 C3 H3 107.2 . . ?
C5 C4 C9 119.2(2) . . ?
C5 C4 C3 129.5(2) . . ?
C9 C4 C3 111.2(2) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C4 120.9(2) . . ?
C8 C9 C1 128.0(2) . . ?
C4 C9 C1 111.1(2) . . ?
C12 C11 C16 117.3(2) . . ?
C12 C11 P1 130.22(19) . . ?
C16 C11 P1 112.18(19) . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 C17 115.4(2) . . ?
C11 C12 C17 125.2(2) . . ?
C14 C13 C12 123.4(3) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C15 C14 C13 116.6(3) . . ?
C15 C14 C18 121.8(3) . . ?
C13 C14 C18 121.7(3) . . ?
C14 C15 C16 123.1(3) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 C19 117.6(3) . . ?
C11 C16 C19 122.2(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 118.1(3) . . ?
C26 C21 P1 115.3(2) . . ?
C22 C21 P1 126.5(2) . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 C27 117.5(3) . . ?
C21 C22 C27 122.8(2) . . ?
C24 C23 C22 122.7(3) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C23 C24 C25 117.7(3) . . ?
C23 C24 C28 122.7(4) . . ?
C25 C24 C28 119.6(4) . . ?
C24 C25 C26 122.2(3) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 119.5(3) . . ?
C25 C26 C29 118.3(3) . . ?
C21 C26 C29 122.2(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C38 113.5(2) . . ?
C32 C31 B1 107.7(2) . . ?
C38 C31 B1 111.3(2) . . ?
C32 C31 H31 108.0 . . ?
C38 C31 H31 108.0 . . ?
B1 C31 H31 108.0 . . ?
C31 C32 C33 115.3(2) . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
C33 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 C34 115.3(2) . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
C34 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 115.8(2) . . ?
C35 C34 H34A 108.3 . . ?
C33 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
C33 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C34 C35 C36 113.8(2) . . ?
C34 C35 B1 107.8(2) . . ?
C36 C35 B1 110.6(2) . . ?
C34 C35 H35 108.2 . . ?
C36 C35 H35 108.2 . . ?
B1 C35 H35 108.2 . . ?
C37 C36 C35 115.2(2) . . ?
C37 C36 H36A 108.5 . . ?
C35 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C36 C37 C38 113.8(2) . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C31 115.5(2) . . ?
C37 C38 H38A 108.4 . . ?
C31 C38 H38A 108.4 . . ?
C37 C38 H38B 108.4 . . ?
C31 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
N1 C41 B1 175.8(3) . . ?
C41 N1 C42 176.8(3) . . ?
N1 C42 C43A 113.8(8) . . ?
N1 C42 C43 110.0(4) . . ?
C43A C42 C43 30.9(7) . . ?
N1 C42 H42A 109.7 . . ?
C43A C42 H42A 80.1 . . ?
C43 C42 H42A 109.7 . . ?
N1 C42 H42B 109.7 . . ?
C43A C42 H42B 129.6 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
N1 C42 H42C 108.8 . . ?
C43A C42 H42C 108.8 . . ?
C43 C42 H42C 133.9 . . ?
H42A C42 H42C 32.0 . . ?
H42B C42 H42C 79.0 . . ?
N1 C42 H42D 108.8 . . ?
C43A C42 H42D 108.8 . . ?
C43 C42 H42D 82.2 . . ?
H42A C42 H42D 132.2 . . ?
H42B C42 H42D 30.5 . . ?
H42C C42 H42D 107.7 . . ?
C42 C43 C44 106.2(6) . . ?
C42 C43 H43A 110.5 . . ?
C44 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
C44 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C43 C44 C45 98.5(7) . . ?
C43 C44 H44A 112.1 . . ?
C45 C44 H44A 112.1 . . ?
C43 C44 H44B 112.1 . . ?
C45 C44 H44B 112.1 . . ?
H44A C44 H44B 109.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C43A C44A 122.3(11) . . ?
C42 C43A H43C 106.8 . . ?
C44A C43A H43C 106.8 . . ?
C42 C43A H43D 106.8 . . ?
C44A C43A H43D 106.8 . . ?
H43C C43A H43D 106.6 . . ?
C43A C44A C45A 90.5(11) . . ?
C43A C44A H44C 113.6 . . ?
C45A C44A H44C 113.6 . . ?
C43A C44A H44D 113.6 . . ?
C45A C44A H44D 113.6 . . ?
H44C C44A H44D 110.8 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 P1 C1 C9 169.27(16) . . . . ?
C21 P1 C1 C9 57.17(19) . . . . ?
C11 P1 C1 C2 -80.28(17) . . . . ?
C21 P1 C1 C2 167.62(16) . . . . ?
C9 C1 C2 C3 26.1(2) . . . . ?
P1 C1 C2 C3 -89.7(2) . . . . ?
C1 C2 C3 C4 -25.9(2) . . . . ?
C1 C2 C3 B1 -155.2(2) . . . . ?
C41 B1 C3 C4 -50.4(3) . . . . ?
C31 B1 C3 C4 -166.0(2) . . . . ?
C35 B1 C3 C4 71.4(3) . . . . ?
C41 B1 C3 C2 69.7(3) . . . . ?
C31 B1 C3 C2 -46.0(3) . . . . ?
C35 B1 C3 C2 -168.6(2) . . . . ?
C2 C3 C4 C5 -162.9(3) . . . . ?
B1 C3 C4 C5 -36.8(4) . . . . ?
C2 C3 C4 C9 16.1(3) . . . . ?
B1 C3 C4 C9 142.2(2) . . . . ?
C9 C4 C5 C6 -0.9(5) . . . . ?
C3 C4 C5 C6 178.1(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C7 C8 C9 C4 -0.4(5) . . . . ?
C7 C8 C9 C1 -178.4(3) . . . . ?
C5 C4 C9 C8 1.1(4) . . . . ?
C3 C4 C9 C8 -178.1(3) . . . . ?
C5 C4 C9 C1 179.3(3) . . . . ?
C3 C4 C9 C1 0.2(3) . . . . ?
C2 C1 C9 C8 161.7(3) . . . . ?
P1 C1 C9 C8 -83.7(3) . . . . ?
C2 C1 C9 C4 -16.4(3) . . . . ?
P1 C1 C9 C4 98.1(2) . . . . ?
C21 P1 C11 C12 111.9(2) . . . . ?
C1 P1 C11 C12 2.7(3) . . . . ?
C21 P1 C11 C16 -74.8(2) . . . . ?
C1 P1 C11 C16 175.96(17) . . . . ?
C16 C11 C12 C13 1.0(3) . . . . ?
P1 C11 C12 C13 174.00(19) . . . . ?
C16 C11 C12 C17 -179.6(2) . . . . ?
P1 C11 C12 C17 -6.6(4) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
C17 C12 C13 C14 -178.3(2) . . . . ?
C12 C13 C14 C15 -1.7(4) . . . . ?
C12 C13 C14 C18 179.2(3) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C18 C14 C15 C16 179.2(3) . . . . ?
C14 C15 C16 C11 2.0(4) . . . . ?
C14 C15 C16 C19 -176.5(3) . . . . ?
C12 C11 C16 C15 -2.5(4) . . . . ?
P1 C11 C16 C15 -176.7(2) . . . . ?
C12 C11 C16 C19 176.0(2) . . . . ?
P1 C11 C16 C19 1.7(3) . . . . ?
C11 P1 C21 C26 138.0(2) . . . . ?
C1 P1 C21 C26 -106.3(2) . . . . ?
C11 P1 C21 C22 -46.5(3) . . . . ?
C1 P1 C21 C22 69.1(3) . . . . ?
C26 C21 C22 C23 2.6(4) . . . . ?
P1 C21 C22 C23 -172.7(2) . . . . ?
C26 C21 C22 C27 -178.2(3) . . . . ?
P1 C21 C22 C27 6.5(4) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C27 C22 C23 C24 -179.6(3) . . . . ?
C22 C23 C24 C25 -2.2(5) . . . . ?
C22 C23 C24 C28 179.0(3) . . . . ?
C23 C24 C25 C26 2.4(5) . . . . ?
C28 C24 C25 C26 -178.7(3) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C24 C25 C26 C29 178.7(3) . . . . ?
C22 C21 C26 C25 -2.4(4) . . . . ?
P1 C21 C26 C25 173.5(2) . . . . ?
C22 C21 C26 C29 178.8(3) . . . . ?
P1 C21 C26 C29 -5.3(4) . . . . ?
C41 B1 C31 C32 -176.6(2) . . . . ?
C35 B1 C31 C32 66.1(2) . . . . ?
C3 B1 C31 C32 -63.4(3) . . . . ?
C41 B1 C31 C38 58.3(3) . . . . ?
C35 B1 C31 C38 -59.0(3) . . . . ?
C3 B1 C31 C38 171.5(2) . . . . ?
C38 C31 C32 C33 68.8(3) . . . . ?
B1 C31 C32 C33 -54.9(3) . . . . ?
C31 C32 C33 C34 41.0(4) . . . . ?
C32 C33 C34 C35 -40.3(4) . . . . ?
C33 C34 C35 C36 -69.6(3) . . . . ?
C33 C34 C35 B1 53.4(3) . . . . ?
C41 B1 C35 C34 179.5(2) . . . . ?
C31 B1 C35 C34 -65.2(3) . . . . ?
C3 B1 C35 C34 61.5(3) . . . . ?
C41 B1 C35 C36 -55.6(3) . . . . ?
C31 B1 C35 C36 59.7(3) . . . . ?
C3 B1 C35 C36 -173.6(2) . . . . ?
C34 C35 C36 C37 66.4(3) . . . . ?
B1 C35 C36 C37 -55.1(3) . . . . ?
C35 C36 C37 C38 45.1(4) . . . . ?
C36 C37 C38 C31 -44.0(4) . . . . ?
C32 C31 C38 C37 -68.5(3) . . . . ?
B1 C31 C38 C37 53.3(3) . . . . ?
C31 B1 C41 N1 85(4) . . . . ?
C35 B1 C41 N1 -162(4) . . . . ?
C3 B1 C41 N1 -35(4) . . . . ?
B1 C41 N1 C42 -35(10) . . . . ?
C41 N1 C42 C43A -26(7) . . . . ?
C41 N1 C42 C43 7(7) . . . . ?
N1 C42 C43 C44 -73.4(7) . . . . ?
C43A C42 C43 C44 29.8(14) . . . . ?
C42 C43 C44 C45 175.4(6) . . . . ?
N1 C42 C43A C44A 52(2) . . . . ?
C43 C42 C43A C44A -37.6(11) . . . . ?
C42 C43A C44A C45A -161.7(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        67.11
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.034
_database_code_depnum_ccdc_archive 'CCDC 1006899'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_erk6981

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H58 B2 F20 P2'
_chemical_formula_weight         1278.65
_chemical_absolute_configuration ad

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           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   14.7651(4)
_cell_length_b                   17.3362(4)
_cell_length_c                   23.4491(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6002.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8867
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4851
_exptl_absorpt_correction_T_max  0.7244
_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            29674
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.93
_diffrn_reflns_theta_max         67.07
_reflns_number_total             10182
_reflns_number_gt                9853
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The hydrogens at P2 and B1-B2 were refined freely.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0289P)²+2.5979P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(15)
_refine_ls_number_reflns         10182
_refine_ls_number_parameters     807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.69763(4) 0.50493(3) 0.89409(2) 0.03419(12) Uani 1 1 d . . .
P2 P 0.85308(4) 0.99760(4) 0.55600(2) 0.04061(13) Uani 1 1 d . . .
H02 H 0.8489(16) 0.9615(13) 0.6075(10) 0.042(6) Uiso 1 1 d . . .
B1 B 0.73493(15) 0.71035(14) 0.72534(10) 0.0309(5) Uani 1 1 d . . .
H01 H 0.7936(15) 0.6984(12) 0.6823(9) 0.031(5) Uiso 1 1 d . . .
B2 B 0.83712(16) 0.64376(14) 0.70746(10) 0.0319(5) Uani 1 1 d . . .
C1 C 0.70404(15) 0.59302(12) 0.84876(9) 0.0332(4) Uani 1 1 d . . .
H1 H 0.6443 0.6188 0.8473 0.040 Uiso 1 1 calc R . .
C2 C 0.73708(15) 0.57456(12) 0.78796(9) 0.0326(4) Uani 1 1 d . . .
H2A H 0.7797 0.5312 0.7883 0.039 Uiso 1 1 calc R . .
H2B H 0.6859 0.5614 0.7631 0.039 Uiso 1 1 calc R . .
C3 C 0.78389(13) 0.64847(11) 0.76736(8) 0.0299(4) Uani 1 1 d . . .
C4 C 0.82113(14) 0.68114(11) 0.82180(9) 0.0306(4) Uani 1 1 d . . .
C5 C 0.88846(15) 0.73606(12) 0.83114(10) 0.0364(5) Uani 1 1 d . . .
H5 H 0.9182 0.7590 0.8000 0.044 Uiso 1 1 calc R . .
C6 C 0.91155(17) 0.75690(13) 0.88644(10) 0.0434(5) Uani 1 1 d . . .
H6 H 0.9576 0.7934 0.8925 0.052 Uiso 1 1 calc R . .
C7 C 0.86740(18) 0.72437(14) 0.93275(10) 0.0467(6) Uani 1 1 d . . .
H7 H 0.8837 0.7388 0.9700 0.056 Uiso 1 1 calc R . .
C8 C 0.79877(17) 0.67029(13) 0.92408(9) 0.0407(5) Uani 1 1 d . . .
H8 H 0.7682 0.6483 0.9553 0.049 Uiso 1 1 calc R . .
C9 C 0.77624(14) 0.64938(12) 0.86882(9) 0.0337(4) Uani 1 1 d . . .
C11 C 0.60937(15) 0.51563(12) 0.94992(9) 0.0352(5) Uani 1 1 d . . .
C12 C 0.55840(16) 0.58152(13) 0.96533(10) 0.0399(5) Uani 1 1 d . . .
C13 C 0.50496(16) 0.57945(14) 1.01453(10) 0.0410(5) Uani 1 1 d . . .
H13 H 0.4725 0.6240 1.0247 0.049 Uiso 1 1 calc R . .
C14 C 0.49771(15) 0.51486(15) 1.04888(9) 0.0423(5) Uani 1 1 d . . .
C15 C 0.54624(16) 0.45003(15) 1.03261(10) 0.0427(5) Uani 1 1 d . . .
H15 H 0.5410 0.4049 1.0546 0.051 Uiso 1 1 calc R . .
C16 C 0.60231(16) 0.44932(13) 0.98505(9) 0.0376(5) Uani 1 1 d . . .
C17 C 0.5549(2) 0.65649(15) 0.93214(12) 0.0557(7) Uani 1 1 d . . .
H17A H 0.6158 0.6763 0.9272 0.084 Uiso 1 1 calc R . .
H17B H 0.5188 0.6939 0.9529 0.084 Uiso 1 1 calc R . .
H17C H 0.5277 0.6473 0.8951 0.084 Uiso 1 1 calc R . .
C18 C 0.43933(18) 0.51509(17) 1.10184(10) 0.0536(6) Uani 1 1 d . . .
H18A H 0.4769 0.5246 1.1350 0.080 Uiso 1 1 calc R . .
H18B H 0.4096 0.4655 1.1058 0.080 Uiso 1 1 calc R . .
H18C H 0.3940 0.5554 1.0987 0.080 Uiso 1 1 calc R . .
C19 C 0.65557(19) 0.37688(14) 0.97348(11) 0.0481(6) Uani 1 1 d . . .
H19A H 0.6420 0.3388 1.0025 0.072 Uiso 1 1 calc R . .
H19B H 0.7198 0.3886 0.9741 0.072 Uiso 1 1 calc R . .
H19C H 0.6392 0.3567 0.9363 0.072 Uiso 1 1 calc R . .
C21 C 0.65545(15) 0.43536(12) 0.84027(9) 0.0364(5) Uani 1 1 d . . .
C22 C 0.56672(15) 0.43212(14) 0.81750(10) 0.0419(5) Uani 1 1 d . . .
C23 C 0.54950(18) 0.38463(17) 0.77099(12) 0.0537(7) Uani 1 1 d . . .
H23 H 0.4904 0.3829 0.7561 0.064 Uiso 1 1 calc R . .
C24 C 0.61613(19) 0.33960(16) 0.74555(11) 0.0541(7) Uani 1 1 d . . .
C25 C 0.70155(18) 0.34087(14) 0.76974(11) 0.0477(6) Uani 1 1 d . . .
H25 H 0.7471 0.3096 0.7540 0.057 Uiso 1 1 calc R . .
C26 C 0.72220(16) 0.38670(12) 0.81637(10) 0.0397(5) Uani 1 1 d . . .
C27 C 0.48943(16) 0.47919(17) 0.84106(12) 0.0545(7) Uani 1 1 d . . .
H27A H 0.4768 0.4631 0.8799 0.082 Uiso 1 1 calc R . .
H27B H 0.4360 0.4714 0.8177 0.082 Uiso 1 1 calc R . .
H27C H 0.5058 0.5334 0.8407 0.082 Uiso 1 1 calc R . .
C28 C 0.5966(3) 0.2920(2) 0.69282(14) 0.0807(10) Uani 1 1 d . . .
H28A H 0.5440 0.2597 0.6996 0.121 Uiso 1 1 calc R . .
H28B H 0.6485 0.2597 0.6842 0.121 Uiso 1 1 calc R . .
H28C H 0.5847 0.3261 0.6609 0.121 Uiso 1 1 calc R . .
C29 C 0.81809(17) 0.38344(15) 0.83853(12) 0.0495(6) Uani 1 1 d . . .
H29A H 0.8530 0.3473 0.8158 0.074 Uiso 1 1 calc R . .
H29B H 0.8176 0.3667 0.8780 0.074 Uiso 1 1 calc R . .
H29C H 0.8453 0.4343 0.8360 0.074 Uiso 1 1 calc R . .
C31 C 0.74857(14) 0.79902(12) 0.74492(9) 0.0330(4) Uani 1 1 d . . .
F32 F 0.63626(9) 0.77494(8) 0.81443(6) 0.0469(3) Uani 1 1 d . . .
C32 C 0.69540(15) 0.82460(12) 0.79015(9) 0.0361(5) Uani 1 1 d . . .
F33 F 0.64413(12) 0.91810(9) 0.85613(7) 0.0643(4) Uani 1 1 d . . .
C33 C 0.69862(17) 0.89769(13) 0.81252(10) 0.0423(5) Uani 1 1 d . . .
F34 F 0.76292(12) 1.02198(8) 0.81155(7) 0.0624(4) Uani 1 1 d . . .
C34 C 0.75813(18) 0.95075(13) 0.78998(10) 0.0442(6) Uani 1 1 d . . .
F35 F 0.87135(11) 0.97986(8) 0.72245(7) 0.0607(4) Uani 1 1 d . . .
C35 C 0.81259(17) 0.92866(13) 0.74511(10) 0.0418(5) Uani 1 1 d . . .
F36 F 0.86223(9) 0.83819(7) 0.67934(6) 0.0481(3) Uani 1 1 d . . .
C36 C 0.80620(15) 0.85474(12) 0.72373(9) 0.0355(5) Uani 1 1 d . . .
C41 C 0.63618(14) 0.70300(12) 0.69450(9) 0.0329(4) Uani 1 1 d . . .
F42 F 0.55629(9) 0.63215(9) 0.76531(6) 0.0562(4) Uani 1 1 d . . .
C42 C 0.55807(15) 0.66885(14) 0.71433(10) 0.0398(5) Uani 1 1 d . . .
F43 F 0.40275(10) 0.63592(11) 0.70855(8) 0.0722(5) Uani 1 1 d . . .
C43 C 0.47574(15) 0.67084(15) 0.68614(11) 0.0455(6) Uani 1 1 d . . .
F44 F 0.38914(10) 0.71306(11) 0.60774(7) 0.0661(4) Uani 1 1 d . . .
C44 C 0.46858(16) 0.70971(16) 0.63557(11) 0.0470(6) Uani 1 1 d . . .
F45 F 0.53751(11) 0.78501(12) 0.56448(7) 0.0721(5) Uani 1 1 d . . .
C45 C 0.54327(16) 0.74660(15) 0.61398(10) 0.0456(6) Uani 1 1 d . . .
F46 F 0.69428(9) 0.78096(9) 0.62021(6) 0.0539(4) Uani 1 1 d . . .
C46 C 0.62359(14) 0.74243(14) 0.64370(10) 0.0385(5) Uani 1 1 d . . .
F52 F 0.99980(9) 0.61825(8) 0.78351(6) 0.0452(3) Uani 1 1 d . . .
C52 C 1.01400(14) 0.65057(12) 0.73216(9) 0.0353(5) Uani 1 1 d . . .
F53 F 1.17026(9) 0.64740(9) 0.75504(7) 0.0550(4) Uani 1 1 d . . .
C53 C 1.10357(15) 0.66322(13) 0.71763(11) 0.0405(5) Uani 1 1 d . . .
F54 F 1.21158(9) 0.70043(9) 0.64901(8) 0.0618(4) Uani 1 1 d . . .
C54 C 1.12490(15) 0.69113(14) 0.66455(11) 0.0434(6) Uani 1 1 d . . .
F55 F 1.07583(10) 0.73705(9) 0.57533(6) 0.0574(4) Uani 1 1 d . . .
C55 C 1.05637(16) 0.70958(13) 0.62750(10) 0.0403(5) Uani 1 1 d . . .
F56 F 0.90336(9) 0.71650(7) 0.60533(5) 0.0413(3) Uani 1 1 d . . .
C51 C 0.96765(15) 0.69881(12) 0.64435(9) 0.0343(5) Uani 1 1 d . . .
C56 C 0.94192(14) 0.66838(12) 0.69663(9) 0.0312(4) Uani 1 1 d . . .
C61 C 0.81723(14) 0.56509(12) 0.67114(9) 0.0342(5) Uani 1 1 d . . .
F62 F 0.91487(9) 0.49679(8) 0.73312(6) 0.0506(3) Uani 1 1 d . . .
C62 C 0.85829(15) 0.49674(14) 0.68780(10) 0.0414(5) Uani 1 1 d . . .
F63 F 0.89104(13) 0.36329(9) 0.67903(8) 0.0732(5) Uani 1 1 d . . .
C63 C 0.84731(19) 0.42692(14) 0.66038(12) 0.0510(6) Uani 1 1 d . . .
C64 C 0.79351(19) 0.42312(15) 0.61253(12) 0.0552(7) Uani 1 1 d . . .
F64 F 0.78256(15) 0.35590(10) 0.58489(9) 0.0863(6) Uani 1 1 d . . .
F65 F 0.70186(12) 0.48657(11) 0.54581(7) 0.0763(5) Uani 1 1 d . . .
C65 C 0.75293(17) 0.48864(17) 0.59344(11) 0.0524(7) Uani 1 1 d . . .
F66 F 0.72490(10) 0.61991(9) 0.59874(6) 0.0528(4) Uani 1 1 d . . .
C66 C 0.76511(15) 0.55775(14) 0.62199(10) 0.0409(5) Uani 1 1 d . . .
C71 C 0.79478(18) 1.09153(16) 0.56854(12) 0.0544(6) Uani 1 1 d . . .
C72 C 0.7137(2) 1.0775(2) 0.60901(17) 0.0835(10) Uani 1 1 d . . .
H72A H 0.7347 1.0519 0.6433 0.125 Uiso 1 1 calc R . .
H72B H 0.6692 1.0453 0.5900 0.125 Uiso 1 1 calc R . .
H72C H 0.6863 1.1265 0.6190 0.125 Uiso 1 1 calc R . .
C73 C 0.8569(2) 1.14932(19) 0.59928(15) 0.0751(9) Uani 1 1 d . . .
H73A H 0.9073 1.1626 0.5746 0.113 Uiso 1 1 calc R . .
H73B H 0.8797 1.1263 0.6341 0.113 Uiso 1 1 calc R . .
H73C H 0.8229 1.1955 0.6085 0.113 Uiso 1 1 calc R . .
C74 C 0.7613(2) 1.12738(18) 0.51288(15) 0.0684(8) Uani 1 1 d . . .
H74A H 0.7329 1.1767 0.5209 0.103 Uiso 1 1 calc R . .
H74B H 0.7176 1.0932 0.4951 0.103 Uiso 1 1 calc R . .
H74C H 0.8122 1.1350 0.4873 0.103 Uiso 1 1 calc R . .
C75 C 0.97614(17) 1.00690(17) 0.53956(12) 0.0546(6) Uani 1 1 d . . .
C76 C 1.0247(2) 1.0324(2) 0.59451(15) 0.0739(9) Uani 1 1 d . . .
H76A H 1.0897 1.0275 0.5895 0.111 Uiso 1 1 calc R . .
H76B H 1.0053 1.0001 0.6260 0.111 Uiso 1 1 calc R . .
H76C H 1.0098 1.0858 0.6027 0.111 Uiso 1 1 calc R . .
C77 C 0.9915(2) 1.0657(2) 0.49104(15) 0.0697(9) Uani 1 1 d . . .
H77A H 1.0559 1.0707 0.4837 0.105 Uiso 1 1 calc R . .
H77B H 0.9670 1.1154 0.5022 0.105 Uiso 1 1 calc R . .
H77C H 0.9612 1.0479 0.4568 0.105 Uiso 1 1 calc R . .
C78 C 1.0160(2) 0.9290(2) 0.52164(17) 0.0767(10) Uani 1 1 d . . .
H78A H 0.9890 0.9129 0.4859 0.115 Uiso 1 1 calc R . .
H78B H 1.0032 0.8908 0.5508 0.115 Uiso 1 1 calc R . .
H78C H 1.0810 0.9340 0.5169 0.115 Uiso 1 1 calc R . .
C79 C 0.78976(18) 0.92879(15) 0.51030(11) 0.0471(6) Uani 1 1 d . . .
C80 C 0.68837(18) 0.93083(18) 0.52536(14) 0.0634(8) Uani 1 1 d . . .
H80A H 0.6642 0.9816 0.5170 0.095 Uiso 1 1 calc R . .
H80B H 0.6806 0.9197 0.5656 0.095 Uiso 1 1 calc R . .
H80C H 0.6564 0.8925 0.5029 0.095 Uiso 1 1 calc R . .
C81 C 0.8225(2) 0.84618(15) 0.52283(12) 0.0571(7) Uani 1 1 d . . .
H81A H 0.7808 0.8095 0.5060 0.086 Uiso 1 1 calc R . .
H81B H 0.8250 0.8382 0.5637 0.086 Uiso 1 1 calc R . .
H81C H 0.8823 0.8388 0.5067 0.086 Uiso 1 1 calc R . .
C82 C 0.8027(2) 0.94736(17) 0.44673(11) 0.0622(7) Uani 1 1 d . . .
H82A H 0.7689 0.9106 0.4239 0.093 Uiso 1 1 calc R . .
H82B H 0.8665 0.9441 0.4371 0.093 Uiso 1 1 calc R . .
H82C H 0.7809 0.9991 0.4390 0.093 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 1.853(2) . ?
P1 C11 1.856(2) . ?
P1 C1 1.863(2) . ?
P2 C79 1.856(3) . ?
P2 C75 1.864(3) . ?
P2 C71 1.865(3) . ?
P2 H02 1.36(2) . ?
B1 C31 1.617(3) . ?
B1 C3 1.626(3) . ?
B1 C41 1.633(3) . ?
B1 B2 1.945(3) . ?
B1 H01 1.35(2) . ?
B2 C3 1.612(3) . ?
B2 C56 1.625(3) . ?
B2 C61 1.635(3) . ?
B2 H01 1.29(2) . ?
C1 C9 1.521(3) . ?
C1 C2 1.541(3) . ?
C1 H1 0.9900 . ?
C2 C3 1.534(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.501(3) . ?
C4 C5 1.394(3) . ?
C4 C9 1.399(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.386(4) . ?
C6 H6 0.9400 . ?
C7 C8 1.395(4) . ?
C7 H7 0.9400 . ?
C8 C9 1.386(3) . ?
C8 H8 0.9400 . ?
C11 C12 1.415(3) . ?
C11 C16 1.418(3) . ?
C12 C13 1.398(3) . ?
C12 C17 1.516(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.387(4) . ?
C14 C18 1.512(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9400 . ?
C16 C19 1.506(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C21 C26 1.413(3) . ?
C21 C22 1.416(3) . ?
C22 C23 1.390(4) . ?
C22 C27 1.508(3) . ?
C23 C24 1.390(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.383(4) . ?
C24 C28 1.514(4) . ?
C25 C26 1.385(3) . ?
C25 H25 0.9400 . ?
C26 C29 1.509(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 C36 1.380(3) . ?
C31 C32 1.392(3) . ?
F32 C32 1.352(2) . ?
C32 C33 1.372(3) . ?
F33 C33 1.348(3) . ?
C33 C34 1.378(3) . ?
F34 C34 1.336(3) . ?
C34 C35 1.378(3) . ?
F35 C35 1.350(3) . ?
C35 C36 1.379(3) . ?
F36 C36 1.360(2) . ?
C41 C42 1.377(3) . ?
C41 C46 1.386(3) . ?
F42 C42 1.354(3) . ?
C42 C43 1.384(3) . ?
F43 C43 1.343(3) . ?
C43 C44 1.368(4) . ?
F44 C44 1.344(3) . ?
C44 C45 1.372(3) . ?
F45 C45 1.341(3) . ?
C45 C46 1.377(3) . ?
F46 C46 1.356(2) . ?
F52 C52 1.344(3) . ?
C52 C53 1.383(3) . ?
C52 C56 1.386(3) . ?
F53 C53 1.347(3) . ?
C53 C54 1.372(4) . ?
F54 C54 1.340(3) . ?
C54 C55 1.371(4) . ?
F55 C55 1.344(3) . ?
C55 C51 1.381(3) . ?
F56 C51 1.354(3) . ?
C51 C56 1.388(3) . ?
C61 C62 1.387(3) . ?
C61 C66 1.392(3) . ?
F62 C62 1.352(3) . ?
C62 C63 1.380(3) . ?
F63 C63 1.351(3) . ?
C63 C64 1.377(4) . ?
C64 F64 1.343(3) . ?
C64 C65 1.360(4) . ?
F65 C65 1.348(3) . ?
C65 C66 1.384(3) . ?
F66 C66 1.346(3) . ?
C71 C74 1.528(4) . ?
C71 C73 1.538(4) . ?
C71 C72 1.547(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 C78 1.532(4) . ?
C75 C76 1.540(4) . ?
C75 C77 1.544(4) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C79 C82 1.537(4) . ?
C79 C80 1.539(4) . ?
C79 C81 1.540(4) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?

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 108.02(10) . . ?
C21 P1 C1 99.33(9) . . ?
C11 P1 C1 110.85(10) . . ?
C79 P2 C75 115.29(13) . . ?
C79 P2 C71 114.81(12) . . ?
C75 P2 C71 114.01(13) . . ?
C79 P2 H02 101.1(10) . . ?
C75 P2 H02 105.5(10) . . ?
C71 P2 H02 104.0(10) . . ?
C31 B1 C3 113.56(17) . . ?
C31 B1 C41 108.13(17) . . ?
C3 B1 C41 127.87(18) . . ?
C31 B1 B2 121.92(17) . . ?
C3 B1 B2 52.73(12) . . ?
C41 B1 B2 123.43(17) . . ?
C31 B1 H01 106.2(9) . . ?
C3 B1 H01 93.8(9) . . ?
C41 B1 H01 103.3(9) . . ?
B2 B1 H01 41.2(9) . . ?
C3 B2 C56 125.96(18) . . ?
C3 B2 C61 114.13(17) . . ?
C56 B2 C61 107.99(17) . . ?
C3 B2 B1 53.41(12) . . ?
C56 B2 B1 128.04(17) . . ?
C61 B2 B1 117.91(16) . . ?
C3 B2 H01 96.9(10) . . ?
C56 B2 H01 102.1(10) . . ?
C61 B2 H01 106.5(10) . . ?
B1 B2 H01 43.6(10) . . ?
C9 C1 C2 101.41(17) . . ?
C9 C1 P1 112.69(15) . . ?
C2 C1 P1 111.95(14) . . ?
C9 C1 H1 110.2 . . ?
C2 C1 H1 110.2 . . ?
P1 C1 H1 110.2 . . ?
C3 C2 C1 105.10(16) . . ?
C3 C2 H2A 110.7 . . ?
C1 C2 H2A 110.7 . . ?
C3 C2 H2B 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C4 C3 C2 102.27(16) . . ?
C4 C3 B2 125.57(17) . . ?
C2 C3 B2 116.86(17) . . ?
C4 C3 B1 115.42(17) . . ?
C2 C3 B1 122.79(17) . . ?
B2 C3 B1 73.86(15) . . ?
C5 C4 C9 118.9(2) . . ?
C5 C4 C3 130.75(19) . . ?
C9 C4 C3 110.38(17) . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C4 121.3(2) . . ?
C8 C9 C1 128.7(2) . . ?
C4 C9 C1 109.94(18) . . ?
C12 C11 C16 117.8(2) . . ?
C12 C11 P1 129.36(16) . . ?
C16 C11 P1 112.34(16) . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 C17 115.2(2) . . ?
C11 C12 C17 125.4(2) . . ?
C14 C13 C12 123.0(2) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 C15 117.1(2) . . ?
C13 C14 C18 121.4(2) . . ?
C15 C14 C18 121.5(2) . . ?
C14 C15 C16 122.4(2) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 C19 117.6(2) . . ?
C11 C16 C19 122.2(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 118.2(2) . . ?
C26 C21 P1 115.10(17) . . ?
C22 C21 P1 126.40(17) . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 C27 118.0(2) . . ?
C21 C22 C27 122.7(2) . . ?
C22 C23 C24 122.7(2) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 117.4(2) . . ?
C25 C24 C28 121.2(3) . . ?
C23 C24 C28 121.4(3) . . ?
C24 C25 C26 122.2(2) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 120.1(2) . . ?
C25 C26 C29 117.2(2) . . ?
C21 C26 C29 122.7(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C31 C32 113.52(19) . . ?
C36 C31 B1 129.80(19) . . ?
C32 C31 B1 116.69(18) . . ?
F32 C32 C33 116.70(19) . . ?
F32 C32 C31 118.83(19) . . ?
C33 C32 C31 124.5(2) . . ?
F33 C33 C32 120.8(2) . . ?
F33 C33 C34 119.8(2) . . ?
C32 C33 C34 119.5(2) . . ?
F34 C34 C33 120.4(2) . . ?
F34 C34 C35 121.0(2) . . ?
C33 C34 C35 118.7(2) . . ?
F35 C35 C34 119.5(2) . . ?
F35 C35 C36 120.8(2) . . ?
C34 C35 C36 119.7(2) . . ?
F36 C36 C35 115.63(19) . . ?
F36 C36 C31 120.19(19) . . ?
C35 C36 C31 124.2(2) . . ?
C42 C41 C46 112.95(19) . . ?
C42 C41 B1 129.19(19) . . ?
C46 C41 B1 117.51(18) . . ?
F42 C42 C41 121.1(2) . . ?
F42 C42 C43 114.6(2) . . ?
C41 C42 C43 124.3(2) . . ?
F43 C43 C44 119.9(2) . . ?
F43 C43 C42 120.4(2) . . ?
C44 C43 C42 119.6(2) . . ?
F44 C44 C43 120.7(2) . . ?
F44 C44 C45 120.2(2) . . ?
C43 C44 C45 119.2(2) . . ?
F45 C45 C44 120.0(2) . . ?
F45 C45 C46 121.2(2) . . ?
C44 C45 C46 118.7(2) . . ?
F46 C46 C45 115.5(2) . . ?
F46 C46 C41 119.27(19) . . ?
C45 C46 C41 125.2(2) . . ?
F52 C52 C53 115.83(19) . . ?
F52 C52 C56 120.75(19) . . ?
C53 C52 C56 123.4(2) . . ?
F53 C53 C54 119.7(2) . . ?
F53 C53 C52 120.4(2) . . ?
C54 C53 C52 119.9(2) . . ?
F54 C54 C55 120.3(2) . . ?
F54 C54 C53 120.5(2) . . ?
C55 C54 C53 119.2(2) . . ?
F55 C55 C54 120.1(2) . . ?
F55 C55 C51 120.7(2) . . ?
C54 C55 C51 119.1(2) . . ?
F56 C51 C55 116.2(2) . . ?
F56 C51 C56 119.43(19) . . ?
C55 C51 C56 124.3(2) . . ?
C52 C56 C51 113.91(19) . . ?
C52 C56 B2 125.34(19) . . ?
C51 C56 B2 119.91(19) . . ?
C62 C61 C66 113.4(2) . . ?
C62 C61 B2 119.17(19) . . ?
C66 C61 B2 127.4(2) . . ?
F62 C62 C63 116.1(2) . . ?
F62 C62 C61 119.4(2) . . ?
C63 C62 C61 124.5(2) . . ?
F63 C63 C64 120.0(2) . . ?
F63 C63 C62 120.6(3) . . ?
C64 C63 C62 119.3(2) . . ?
F64 C64 C65 120.8(3) . . ?
F64 C64 C63 120.3(3) . . ?
C65 C64 C63 118.9(2) . . ?
F65 C65 C64 119.8(2) . . ?
F65 C65 C66 119.8(3) . . ?
C64 C65 C66 120.4(2) . . ?
F66 C66 C65 116.1(2) . . ?
F66 C66 C61 120.4(2) . . ?
C65 C66 C61 123.5(2) . . ?
C74 C71 C73 109.2(3) . . ?
C74 C71 C72 109.7(3) . . ?
C73 C71 C72 106.1(3) . . ?
C74 C71 P2 111.7(2) . . ?
C73 C71 P2 111.6(2) . . ?
C72 C71 P2 108.4(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C78 C75 C76 107.7(3) . . ?
C78 C75 C77 108.9(3) . . ?
C76 C75 C77 111.0(3) . . ?
C78 C75 P2 110.8(2) . . ?
C76 C75 P2 107.8(2) . . ?
C77 C75 P2 110.64(19) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C82 C79 C80 109.8(2) . . ?
C82 C79 C81 109.9(2) . . ?
C80 C79 C81 106.4(2) . . ?
C82 C79 P2 111.26(18) . . ?
C80 C79 P2 110.0(2) . . ?
C81 C79 P2 109.23(18) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 B1 B2 C3 96.8(2) . . . . ?
C41 B1 B2 C3 -115.0(2) . . . . ?
C31 B1 B2 C56 -13.6(3) . . . . ?
C3 B1 B2 C56 -110.4(2) . . . . ?
C41 B1 B2 C56 134.7(2) . . . . ?
C31 B1 B2 C61 -162.70(19) . . . . ?
C3 B1 B2 C61 100.5(2) . . . . ?
C41 B1 B2 C61 -14.4(3) . . . . ?
C21 P1 C1 C9 -151.73(15) . . . . ?
C11 P1 C1 C9 94.82(16) . . . . ?
C21 P1 C1 C2 -38.17(17) . . . . ?
C11 P1 C1 C2 -151.63(15) . . . . ?
C9 C1 C2 C3 -31.5(2) . . . . ?
P1 C1 C2 C3 -151.89(14) . . . . ?
C1 C2 C3 C4 31.4(2) . . . . ?
C1 C2 C3 B2 172.47(17) . . . . ?
C1 C2 C3 B1 -100.1(2) . . . . ?
C56 B2 C3 C4 4.2(3) . . . . ?
C61 B2 C3 C4 142.14(19) . . . . ?
B1 B2 C3 C4 -110.0(2) . . . . ?
C56 B2 C3 C2 -126.8(2) . . . . ?
C61 B2 C3 C2 11.2(3) . . . . ?
B1 B2 C3 C2 119.0(2) . . . . ?
C56 B2 C3 B1 114.2(2) . . . . ?
C61 B2 C3 B1 -107.83(19) . . . . ?
C31 B1 C3 C4 9.1(3) . . . . ?
C41 B1 C3 C4 -131.2(2) . . . . ?
B2 B1 C3 C4 122.2(2) . . . . ?
C31 B1 C3 C2 134.95(19) . . . . ?
C41 B1 C3 C2 -5.3(3) . . . . ?
B2 B1 C3 C2 -111.9(2) . . . . ?
C31 B1 C3 B2 -113.15(19) . . . . ?
C41 B1 C3 B2 106.6(2) . . . . ?
C2 C3 C4 C5 161.9(2) . . . . ?
B2 C3 C4 C5 25.5(3) . . . . ?
B1 C3 C4 C5 -62.3(3) . . . . ?
C2 C3 C4 C9 -19.4(2) . . . . ?
B2 C3 C4 C9 -155.76(19) . . . . ?
B1 C3 C4 C9 116.44(19) . . . . ?
C9 C4 C5 C6 1.6(3) . . . . ?
C3 C4 C5 C6 -179.8(2) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 C4 0.3(3) . . . . ?
C7 C8 C9 C1 -179.3(2) . . . . ?
C5 C4 C9 C8 -1.4(3) . . . . ?
C3 C4 C9 C8 179.8(2) . . . . ?
C5 C4 C9 C1 178.26(18) . . . . ?
C3 C4 C9 C1 -0.6(2) . . . . ?
C2 C1 C9 C8 -160.2(2) . . . . ?
P1 C1 C9 C8 -40.4(3) . . . . ?
C2 C1 C9 C4 20.2(2) . . . . ?
P1 C1 C9 C4 140.01(16) . . . . ?
C21 P1 C11 C12 -116.2(2) . . . . ?
C1 P1 C11 C12 -8.3(2) . . . . ?
C21 P1 C11 C16 71.83(18) . . . . ?
C1 P1 C11 C16 179.66(15) . . . . ?
C16 C11 C12 C13 1.2(3) . . . . ?
P1 C11 C12 C13 -170.44(18) . . . . ?
C16 C11 C12 C17 -177.9(2) . . . . ?
P1 C11 C12 C17 10.5(4) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C17 C12 C13 C14 177.8(2) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C12 C13 C14 C18 179.8(2) . . . . ?
C13 C14 C15 C16 1.9(4) . . . . ?
C18 C14 C15 C16 -178.1(2) . . . . ?
C14 C15 C16 C11 -2.1(4) . . . . ?
C14 C15 C16 C19 176.7(2) . . . . ?
C12 C11 C16 C15 0.5(3) . . . . ?
P1 C11 C16 C15 173.49(18) . . . . ?
C12 C11 C16 C19 -178.3(2) . . . . ?
P1 C11 C16 C19 -5.3(3) . . . . ?
C11 P1 C21 C26 -144.12(16) . . . . ?
C1 P1 C21 C26 100.24(17) . . . . ?
C11 P1 C21 C22 42.6(2) . . . . ?
C1 P1 C21 C22 -73.0(2) . . . . ?
C26 C21 C22 C23 -3.3(3) . . . . ?
P1 C21 C22 C23 169.83(19) . . . . ?
C26 C21 C22 C27 177.7(2) . . . . ?
P1 C21 C22 C27 -9.2(3) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C27 C22 C23 C24 179.2(3) . . . . ?
C22 C23 C24 C25 2.6(4) . . . . ?
C22 C23 C24 C28 -176.4(3) . . . . ?
C23 C24 C25 C26 -2.1(4) . . . . ?
C28 C24 C25 C26 176.9(3) . . . . ?
C24 C25 C26 C21 -1.1(4) . . . . ?
C24 C25 C26 C29 -179.5(2) . . . . ?
C22 C21 C26 C25 3.8(3) . . . . ?
P1 C21 C26 C25 -170.07(17) . . . . ?
C22 C21 C26 C29 -177.9(2) . . . . ?
P1 C21 C26 C29 8.2(3) . . . . ?
C3 B1 C31 C36 102.3(3) . . . . ?
C41 B1 C31 C36 -109.7(2) . . . . ?
B2 B1 C31 C36 42.8(3) . . . . ?
C3 B1 C31 C32 -77.3(2) . . . . ?
C41 B1 C31 C32 70.7(2) . . . . ?
B2 B1 C31 C32 -136.8(2) . . . . ?
C36 C31 C32 F32 -179.98(19) . . . . ?
B1 C31 C32 F32 -0.3(3) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
B1 C31 C32 C33 179.5(2) . . . . ?
F32 C32 C33 F33 -0.8(3) . . . . ?
C31 C32 C33 F33 179.4(2) . . . . ?
F32 C32 C33 C34 179.4(2) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
F33 C33 C34 F34 0.8(4) . . . . ?
C32 C33 C34 F34 -179.3(2) . . . . ?
F33 C33 C34 C35 -179.5(2) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
F34 C34 C35 F35 -0.3(4) . . . . ?
C33 C34 C35 F35 180.0(2) . . . . ?
F34 C34 C35 C36 180.0(2) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
F35 C35 C36 F36 0.0(3) . . . . ?
C34 C35 C36 F36 179.7(2) . . . . ?
F35 C35 C36 C31 179.3(2) . . . . ?
C34 C35 C36 C31 -1.0(4) . . . . ?
C32 C31 C36 F36 -179.85(19) . . . . ?
B1 C31 C36 F36 0.5(3) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
B1 C31 C36 C35 -178.7(2) . . . . ?
C31 B1 C41 C42 -107.4(3) . . . . ?
C3 B1 C41 C42 34.5(4) . . . . ?
B2 B1 C41 C42 100.6(3) . . . . ?
C31 B1 C41 C46 65.3(2) . . . . ?
C3 B1 C41 C46 -152.7(2) . . . . ?
B2 B1 C41 C46 -86.7(3) . . . . ?
C46 C41 C42 F42 -175.6(2) . . . . ?
B1 C41 C42 F42 -2.6(4) . . . . ?
C46 C41 C42 C43 2.1(4) . . . . ?
B1 C41 C42 C43 175.1(2) . . . . ?
F42 C42 C43 F43 -2.2(4) . . . . ?
C41 C42 C43 F43 180.0(2) . . . . ?
F42 C42 C43 C44 176.8(2) . . . . ?
C41 C42 C43 C44 -1.0(4) . . . . ?
F43 C43 C44 F44 -0.4(4) . . . . ?
C42 C43 C44 F44 -179.3(2) . . . . ?
F43 C43 C44 C45 178.5(3) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
F44 C44 C45 F45 -1.2(4) . . . . ?
C43 C44 C45 F45 -180.0(3) . . . . ?
F44 C44 C45 C46 179.6(2) . . . . ?
C43 C44 C45 C46 0.8(4) . . . . ?
F45 C45 C46 F46 1.5(4) . . . . ?
C44 C45 C46 F46 -179.3(2) . . . . ?
F45 C45 C46 C41 -178.8(2) . . . . ?
C44 C45 C46 C41 0.4(4) . . . . ?
C42 C41 C46 F46 177.9(2) . . . . ?
B1 C41 C46 F46 4.0(3) . . . . ?
C42 C41 C46 C45 -1.8(4) . . . . ?
B1 C41 C46 C45 -175.7(2) . . . . ?
F52 C52 C53 F53 -3.5(3) . . . . ?
C56 C52 C53 F53 177.4(2) . . . . ?
F52 C52 C53 C54 175.6(2) . . . . ?
C56 C52 C53 C54 -3.5(3) . . . . ?
F53 C53 C54 F54 2.2(3) . . . . ?
C52 C53 C54 F54 -177.0(2) . . . . ?
F53 C53 C54 C55 -177.8(2) . . . . ?
C52 C53 C54 C55 3.1(3) . . . . ?
F54 C54 C55 F55 0.0(3) . . . . ?
C53 C54 C55 F55 180.0(2) . . . . ?
F54 C54 C55 C51 179.4(2) . . . . ?
C53 C54 C55 C51 -0.7(3) . . . . ?
F55 C55 C51 F56 0.8(3) . . . . ?
C54 C55 C51 F56 -178.6(2) . . . . ?
F55 C55 C51 C56 177.8(2) . . . . ?
C54 C55 C51 C56 -1.6(3) . . . . ?
F52 C52 C56 C51 -177.80(18) . . . . ?
C53 C52 C56 C51 1.2(3) . . . . ?
F52 C52 C56 B2 -8.3(3) . . . . ?
C53 C52 C56 B2 170.7(2) . . . . ?
F56 C51 C56 C52 178.17(18) . . . . ?
C55 C51 C56 C52 1.3(3) . . . . ?
F56 C51 C56 B2 8.1(3) . . . . ?
C55 C51 C56 B2 -168.8(2) . . . . ?
C3 B2 C56 C52 43.6(3) . . . . ?
C61 B2 C56 C52 -96.4(2) . . . . ?
B1 B2 C56 C52 112.1(2) . . . . ?
C3 B2 C56 C51 -147.5(2) . . . . ?
C61 B2 C56 C51 72.5(2) . . . . ?
B1 B2 C56 C51 -79.0(3) . . . . ?
C3 B2 C61 C62 -76.3(2) . . . . ?
C56 B2 C61 C62 69.0(2) . . . . ?
B1 B2 C61 C62 -136.20(19) . . . . ?
C3 B2 C61 C66 106.7(2) . . . . ?
C56 B2 C61 C66 -108.0(2) . . . . ?
B1 B2 C61 C66 46.8(3) . . . . ?
C66 C61 C62 F62 176.38(19) . . . . ?
B2 C61 C62 F62 -1.0(3) . . . . ?
C66 C61 C62 C63 -2.1(3) . . . . ?
B2 C61 C62 C63 -179.5(2) . . . . ?
F62 C62 C63 F63 0.4(3) . . . . ?
C61 C62 C63 F63 179.0(2) . . . . ?
F62 C62 C63 C64 -177.5(2) . . . . ?
C61 C62 C63 C64 1.1(4) . . . . ?
F63 C63 C64 F64 1.5(4) . . . . ?
C62 C63 C64 F64 179.4(2) . . . . ?
F63 C63 C64 C65 -177.6(2) . . . . ?
C62 C63 C64 C65 0.3(4) . . . . ?
F64 C64 C65 F65 -0.8(4) . . . . ?
C63 C64 C65 F65 178.3(2) . . . . ?
F64 C64 C65 C66 -179.6(2) . . . . ?
C63 C64 C65 C66 -0.5(4) . . . . ?
F65 C65 C66 F66 -1.1(3) . . . . ?
C64 C65 C66 F66 177.7(2) . . . . ?
F65 C65 C66 C61 -179.5(2) . . . . ?
C64 C65 C66 C61 -0.7(4) . . . . ?
C62 C61 C66 F66 -176.4(2) . . . . ?
B2 C61 C66 F66 0.7(3) . . . . ?
C62 C61 C66 C65 1.9(3) . . . . ?
B2 C61 C66 C65 179.1(2) . . . . ?
C79 P2 C71 C74 -49.3(2) . . . . ?
C75 P2 C71 C74 86.8(2) . . . . ?
C79 P2 C71 C73 -171.8(2) . . . . ?
C75 P2 C71 C73 -35.7(3) . . . . ?
C79 P2 C71 C72 71.8(2) . . . . ?
C75 P2 C71 C72 -152.1(2) . . . . ?
C79 P2 C75 C78 -36.1(3) . . . . ?
C71 P2 C75 C78 -172.0(2) . . . . ?
C79 P2 C75 C76 -153.70(19) . . . . ?
C71 P2 C75 C76 70.4(2) . . . . ?
C79 P2 C75 C77 84.7(2) . . . . ?
C71 P2 C75 C77 -51.2(3) . . . . ?
C75 P2 C79 C82 -54.1(2) . . . . ?
C71 P2 C79 C82 81.5(2) . . . . ?
C75 P2 C79 C80 -175.99(18) . . . . ?
C71 P2 C79 C80 -40.4(2) . . . . ?
C75 P2 C79 C81 67.5(2) . . . . ?
C71 P2 C79 C81 -156.93(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        67.07
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.034
_database_code_depnum_ccdc_archive 'CCDC 1006900'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_erk7259

_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                   10.0670(7)
_cell_length_b                   11.7645(11)
_cell_length_c                   13.4704(13)
_cell_angle_alpha                109.385(3)
_cell_angle_beta                 97.336(5)
_cell_angle_gamma                114.390(5)
_cell_volume                     1303.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3997
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_T_max  0.8028
_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            14759
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         67.30
_reflns_number_total             4498
_reflns_number_gt                4284
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0474P)²+0.4513P] 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         4498
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.79198(4) 0.63144(4) 0.26439(3) 0.03402(12) Uani 1 1 d . . .
C1 C 0.63985(19) 0.45076(17) 0.20117(15) 0.0454(4) Uani 1 1 d . . .
H1A H 0.5607 0.4399 0.2382 0.054 Uiso 1 1 calc R . .
H1B H 0.5921 0.4224 0.1228 0.054 Uiso 1 1 calc R . .
C2 C 0.7099(2) 0.36223(16) 0.21262(15) 0.0487(4) Uani 1 1 d . . .
C3 C 0.8267(2) 0.37013(16) 0.17299(14) 0.0475(4) Uani 1 1 d . . .
H3 H 0.8703 0.3151 0.1797 0.057 Uiso 1 1 calc R . .
C4 C 0.8910(2) 0.46355(17) 0.11812(14) 0.0437(4) Uani 1 1 d . . .
H4A H 0.8093 0.4384 0.0539 0.052 Uiso 1 1 calc R . .
H4B H 0.9708 0.4483 0.0910 0.052 Uiso 1 1 calc R . .
C5 C 0.6429(3) 0.2724(2) 0.2699(2) 0.0680(6) Uani 1 1 d . . .
H5A H 0.6996 0.2239 0.2752 0.102 Uiso 1 1 calc R . .
H5B H 0.5363 0.2061 0.2280 0.102 Uiso 1 1 calc R . .
H5C H 0.6497 0.3292 0.3436 0.102 Uiso 1 1 calc R . .
C11 C 0.70849(18) 0.73140(16) 0.23481(12) 0.0366(3) Uani 1 1 d . . .
C12 C 0.8014(2) 0.86487(18) 0.24773(15) 0.0435(4) Uani 1 1 d . . .
H12 H 0.9085 0.9063 0.2767 0.052 Uiso 1 1 calc R . .
C13 C 0.7368(2) 0.9368(2) 0.21804(16) 0.0518(4) Uani 1 1 d . . .
H13 H 0.8001 1.0269 0.2267 0.062 Uiso 1 1 calc R . .
C14 C 0.5799(2) 0.8771(2) 0.17590(16) 0.0561(5) Uani 1 1 d . . .
H14 H 0.5364 0.9257 0.1547 0.067 Uiso 1 1 calc R . .
C15 C 0.4867(2) 0.7457(2) 0.16496(16) 0.0558(5) Uani 1 1 d . . .
H15 H 0.3796 0.7057 0.1377 0.067 Uiso 1 1 calc R . .
C16 C 0.54998(19) 0.67283(18) 0.19386(14) 0.0462(4) Uani 1 1 d . . .
H16 H 0.4859 0.5833 0.1859 0.055 Uiso 1 1 calc R . .
C21 C 0.82991(17) 0.67732(16) 0.41200(13) 0.0366(3) Uani 1 1 d . . .
C22 C 0.9002(2) 0.62003(18) 0.46048(15) 0.0453(4) Uani 1 1 d . . .
H22 H 0.9360 0.5643 0.4183 0.054 Uiso 1 1 calc R . .
C23 C 0.9172(2) 0.6449(2) 0.57029(16) 0.0532(4) Uani 1 1 d . . .
H23 H 0.9641 0.6056 0.6024 0.064 Uiso 1 1 calc R . .
C24 C 0.8658(2) 0.7268(2) 0.63288(15) 0.0562(5) Uani 1 1 d . . .
H24 H 0.8759 0.7421 0.7072 0.067 Uiso 1 1 calc R . .
C25 C 0.7994(2) 0.7863(2) 0.58657(15) 0.0561(5) Uani 1 1 d . . .
H25 H 0.7660 0.8436 0.6299 0.067 Uiso 1 1 calc R . .
C26 C 0.7814(2) 0.76242(18) 0.47651(14) 0.0454(4) Uani 1 1 d . . .
H26 H 0.7364 0.8037 0.4456 0.054 Uiso 1 1 calc R . .
B1 B 0.9648(2) 0.62887(18) 0.19936(15) 0.0363(4) Uani 1 1 d . . .
C31 C 1.11618(17) 0.69008(16) 0.30328(13) 0.0370(3) Uani 1 1 d . . .
F32 F 1.16701(13) 0.50170(11) 0.23739(10) 0.0586(3) Uani 1 1 d . . .
C32 C 1.20171(19) 0.62571(17) 0.31579(14) 0.0432(4) Uani 1 1 d . . .
F33 F 1.40553(13) 0.61284(13) 0.41085(12) 0.0706(3) Uani 1 1 d . . .
C33 C 1.3287(2) 0.6817(2) 0.40562(17) 0.0499(4) Uani 1 1 d . . .
F34 F 1.50190(12) 0.86630(13) 0.57590(10) 0.0665(3) Uani 1 1 d . . .
C34 C 1.37748(19) 0.8090(2) 0.48914(15) 0.0490(4) Uani 1 1 d . . .
F35 F 1.34697(12) 1.00518(11) 0.56007(8) 0.0585(3) Uani 1 1 d . . .
C35 C 1.29895(19) 0.87896(18) 0.48084(13) 0.0444(4) Uani 1 1 d . . .
F36 F 1.10365(11) 0.89472(9) 0.38624(8) 0.0466(2) Uani 1 1 d . . .
C36 C 1.17316(18) 0.81876(17) 0.39027(13) 0.0387(3) Uani 1 1 d . . .
C41 C 0.98950(18) 0.71731(16) 0.12493(12) 0.0365(3) Uani 1 1 d . . .
F42 F 1.25887(11) 0.86646(11) 0.21139(9) 0.0535(3) Uani 1 1 d . . .
C42 C 1.12857(19) 0.82177(17) 0.13315(13) 0.0407(4) Uani 1 1 d . . .
F43 F 1.28484(14) 0.98562(13) 0.07540(11) 0.0714(3) Uani 1 1 d . . .
C43 C 1.1464(2) 0.88718(18) 0.06341(15) 0.0484(4) Uani 1 1 d . . .
F44 F 1.03687(15) 0.91334(12) -0.08717(9) 0.0664(3) Uani 1 1 d . . .
C44 C 1.0211(2) 0.85026(19) -0.01911(14) 0.0487(4) Uani 1 1 d . . .
F45 F 0.75643(13) 0.71326(12) -0.11044(8) 0.0596(3) Uani 1 1 d . . .
C45 C 0.8806(2) 0.74934(18) -0.03088(13) 0.0445(4) Uani 1 1 d . . .
F46 F 0.72507(11) 0.58542(10) 0.02082(8) 0.0478(2) Uani 1 1 d . . .
C46 C 0.86832(18) 0.68543(16) 0.03925(13) 0.0392(3) 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 1.8139(16) . ?
P1 C21 1.8204(16) . ?
P1 C1 1.8346(17) . ?
P1 B1 2.0515(18) . ?
C1 C2 1.513(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.334(3) . ?
C2 C5 1.501(3) . ?
C3 C4 1.499(3) . ?
C3 H3 0.9400 . ?
C4 B1 1.649(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C11 C12 1.391(2) . ?
C11 C16 1.393(2) . ?
C12 C13 1.384(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C26 1.390(2) . ?
C21 C22 1.396(2) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.375(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
B1 C31 1.637(2) . ?
B1 C41 1.641(2) . ?
C31 C36 1.388(2) . ?
C31 C32 1.389(2) . ?
F32 C32 1.352(2) . ?
C32 C33 1.383(3) . ?
F33 C33 1.342(2) . ?
C33 C34 1.372(3) . ?
F34 C34 1.340(2) . ?
C34 C35 1.375(3) . ?
F35 C35 1.342(2) . ?
C35 C36 1.373(2) . ?
F36 C36 1.3528(18) . ?
C41 C42 1.390(2) . ?
C41 C46 1.391(2) . ?
F42 C42 1.3481(19) . ?
C42 C43 1.384(2) . ?
F43 C43 1.340(2) . ?
C43 C44 1.373(3) . ?
F44 C44 1.345(2) . ?
C44 C45 1.366(3) . ?
F45 C45 1.3451(19) . ?
C45 C46 1.377(2) . ?
F46 C46 1.3562(19) . ?

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 106.69(7) . . ?
C11 P1 C1 107.22(8) . . ?
C21 P1 C1 103.21(8) . . ?
C11 P1 B1 116.69(7) . . ?
C21 P1 B1 117.06(7) . . ?
C1 P1 B1 104.69(8) . . ?
C2 C1 P1 108.57(11) . . ?
C2 C1 H1A 110.0 . . ?
P1 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
P1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C3 C2 C5 124.58(18) . . ?
C3 C2 C1 118.53(16) . . ?
C5 C2 C1 116.88(17) . . ?
C2 C3 C4 122.42(16) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 B1 114.12(13) . . ?
C3 C4 H4A 108.7 . . ?
B1 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
B1 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 C16 119.07(15) . . ?
C12 C11 P1 120.68(12) . . ?
C16 C11 P1 120.18(13) . . ?
C13 C12 C11 120.17(16) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.31(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.82(17) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.32(17) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 120.28(17) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C26 C21 C22 119.03(15) . . ?
C26 C21 P1 120.88(12) . . ?
C22 C21 P1 119.97(12) . . ?
C23 C22 C21 120.26(16) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.29(17) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.93(17) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.52(18) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.94(16) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C31 B1 C41 114.09(13) . . ?
C31 B1 C4 114.23(13) . . ?
C41 B1 C4 109.92(13) . . ?
C31 B1 P1 107.11(10) . . ?
C41 B1 P1 108.69(10) . . ?
C4 B1 P1 101.90(11) . . ?
C36 C31 C32 112.73(14) . . ?
C36 C31 B1 120.90(13) . . ?
C32 C31 B1 126.37(14) . . ?
F32 C32 C33 114.55(15) . . ?
F32 C32 C31 121.29(15) . . ?
C33 C32 C31 124.15(16) . . ?
F33 C33 C34 119.85(16) . . ?
F33 C33 C32 120.31(18) . . ?
C34 C33 C32 119.83(16) . . ?
F34 C34 C33 120.82(17) . . ?
F34 C34 C35 120.33(17) . . ?
C33 C34 C35 118.82(15) . . ?
F35 C35 C36 120.96(16) . . ?
F35 C35 C34 119.88(15) . . ?
C36 C35 C34 119.15(16) . . ?
F36 C36 C35 115.97(14) . . ?
F36 C36 C31 118.70(14) . . ?
C35 C36 C31 125.30(15) . . ?
C42 C41 C46 112.90(14) . . ?
C42 C41 B1 125.83(14) . . ?
C46 C41 B1 121.13(14) . . ?
F42 C42 C43 114.65(15) . . ?
F42 C42 C41 121.30(14) . . ?
C43 C42 C41 124.05(16) . . ?
F43 C43 C44 119.76(16) . . ?
F43 C43 C42 120.60(17) . . ?
C44 C43 C42 119.64(16) . . ?
F44 C44 C45 120.55(17) . . ?
F44 C44 C43 120.19(17) . . ?
C45 C44 C43 119.26(16) . . ?
F45 C45 C44 119.96(15) . . ?
F45 C45 C46 120.81(16) . . ?
C44 C45 C46 119.24(16) . . ?
F46 C46 C45 115.28(14) . . ?
F46 C46 C41 119.81(14) . . ?
C45 C46 C41 124.91(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 P1 C1 C2 173.41(12) . . . . ?
C21 P1 C1 C2 -74.15(14) . . . . ?
B1 P1 C1 C2 48.85(14) . . . . ?
P1 C1 C2 C3 -55.59(19) . . . . ?
P1 C1 C2 C5 123.59(16) . . . . ?
C5 C2 C3 C4 -178.90(17) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 B1 62.3(2) . . . . ?
C21 P1 C11 C12 85.81(14) . . . . ?
C1 P1 C11 C12 -164.15(13) . . . . ?
B1 P1 C11 C12 -47.21(16) . . . . ?
C21 P1 C11 C16 -97.16(14) . . . . ?
C1 P1 C11 C16 12.88(16) . . . . ?
B1 P1 C11 C16 129.82(13) . . . . ?
C16 C11 C12 C13 -1.3(2) . . . . ?
P1 C11 C12 C13 175.75(13) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
C12 C11 C16 C15 1.0(3) . . . . ?
P1 C11 C16 C15 -176.04(14) . . . . ?
C11 P1 C21 C26 6.36(15) . . . . ?
C1 P1 C21 C26 -106.47(14) . . . . ?
B1 P1 C21 C26 139.17(13) . . . . ?
C11 P1 C21 C22 -177.64(13) . . . . ?
C1 P1 C21 C22 69.54(14) . . . . ?
B1 P1 C21 C22 -44.82(15) . . . . ?
C26 C21 C22 C23 1.7(3) . . . . ?
P1 C21 C22 C23 -174.34(14) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
C22 C21 C26 C25 -1.7(3) . . . . ?
P1 C21 C26 C25 174.33(14) . . . . ?
C3 C4 B1 C31 65.17(19) . . . . ?
C3 C4 B1 C41 -165.10(14) . . . . ?
C3 C4 B1 P1 -49.96(16) . . . . ?
C11 P1 B1 C31 121.19(11) . . . . ?
C21 P1 B1 C31 -6.96(13) . . . . ?
C1 P1 B1 C31 -120.49(11) . . . . ?
C11 P1 B1 C41 -2.52(13) . . . . ?
C21 P1 B1 C41 -130.67(10) . . . . ?
C1 P1 B1 C41 115.79(11) . . . . ?
C11 P1 B1 C4 -118.56(11) . . . . ?
C21 P1 B1 C4 113.29(11) . . . . ?
C1 P1 B1 C4 -0.24(12) . . . . ?
C41 B1 C31 C36 65.02(19) . . . . ?
C4 B1 C31 C36 -167.35(14) . . . . ?
P1 B1 C31 C36 -55.31(17) . . . . ?
C41 B1 C31 C32 -114.26(17) . . . . ?
C4 B1 C31 C32 13.4(2) . . . . ?
P1 B1 C31 C32 125.41(15) . . . . ?
C36 C31 C32 F32 -177.60(14) . . . . ?
B1 C31 C32 F32 1.7(3) . . . . ?
C36 C31 C32 C33 0.9(2) . . . . ?
B1 C31 C32 C33 -179.74(16) . . . . ?
F32 C32 C33 F33 -1.0(2) . . . . ?
C31 C32 C33 F33 -179.58(16) . . . . ?
F32 C32 C33 C34 178.28(15) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
F33 C33 C34 F34 0.5(3) . . . . ?
C32 C33 C34 F34 -178.76(15) . . . . ?
F33 C33 C34 C35 178.61(15) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
F34 C34 C35 F35 -0.1(2) . . . . ?
C33 C34 C35 F35 -178.22(15) . . . . ?
F34 C34 C35 C36 179.05(15) . . . . ?
C33 C34 C35 C36 0.9(2) . . . . ?
F35 C35 C36 F36 0.6(2) . . . . ?
C34 C35 C36 F36 -178.50(14) . . . . ?
F35 C35 C36 C31 178.86(15) . . . . ?
C34 C35 C36 C31 -0.3(3) . . . . ?
C32 C31 C36 F36 177.56(13) . . . . ?
B1 C31 C36 F36 -1.8(2) . . . . ?
C32 C31 C36 C35 -0.6(2) . . . . ?
B1 C31 C36 C35 180.00(15) . . . . ?
C31 B1 C41 C42 10.0(2) . . . . ?
C4 B1 C41 C42 -119.80(16) . . . . ?
P1 B1 C41 C42 129.45(14) . . . . ?
C31 B1 C41 C46 -174.71(13) . . . . ?
C4 B1 C41 C46 55.48(18) . . . . ?
P1 B1 C41 C46 -55.27(16) . . . . ?
C46 C41 C42 F42 -179.98(14) . . . . ?
B1 C41 C42 F42 -4.4(2) . . . . ?
C46 C41 C42 C43 -0.5(2) . . . . ?
B1 C41 C42 C43 175.11(15) . . . . ?
F42 C42 C43 F43 0.6(2) . . . . ?
C41 C42 C43 F43 -178.89(15) . . . . ?
F42 C42 C43 C44 -179.74(15) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
F43 C43 C44 F44 -0.5(3) . . . . ?
C42 C43 C44 F44 179.80(15) . . . . ?
F43 C43 C44 C45 179.70(16) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
F44 C44 C45 F45 -0.6(3) . . . . ?
C43 C44 C45 F45 179.14(15) . . . . ?
F44 C44 C45 C46 179.23(15) . . . . ?
C43 C44 C45 C46 -1.0(3) . . . . ?
F45 C45 C46 F46 0.6(2) . . . . ?
C44 C45 C46 F46 -179.23(14) . . . . ?
F45 C45 C46 C41 -178.84(14) . . . . ?
C44 C45 C46 C41 1.3(3) . . . . ?
C42 C41 C46 F46 -179.97(13) . . . . ?
B1 C41 C46 F46 4.2(2) . . . . ?
C42 C41 C46 C45 -0.5(2) . . . . ?
B1 C41 C46 C45 -176.39(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        67.30
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.036
_database_code_depnum_ccdc_archive 'CCDC 1006901'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_erk7303

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H30 B F10 P'
_chemical_formula_weight         682.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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                   9.1195(3)
_cell_length_b                   19.9550(5)
_cell_length_c                   18.0470(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.390(2)
_cell_angle_gamma                90.00
_cell_volume                     3283.22(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5548
_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          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_T_max  0.7882
_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            22341
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.07
_diffrn_reflns_theta_max         67.56
_reflns_number_total             5728
_reflns_number_gt                5215
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

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

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 101 34 ' '
2 0.000 0.500 0.500 101 34 ' '

_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)+(0.0644P)²+1.3453P] 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         5728
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1176
_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 0.44369(5) 0.27655(2) 0.16936(2) 0.03634(13) Uani 1 1 d . . .
B1 B 0.3029(2) 0.33434(10) 0.23252(11) 0.0383(4) Uani 1 1 d . . .
C1 C 0.3142(2) 0.22281(10) 0.11700(11) 0.0434(4) Uani 1 1 d . . .
H1A H 0.3503 0.2186 0.0665 0.052 Uiso 1 1 calc R . .
H1B H 0.3186 0.1780 0.1393 0.052 Uiso 1 1 calc R . .
C2 C 0.1547(2) 0.24288(11) 0.11101(10) 0.0449(4) Uani 1 1 d . . .
C3 C 0.1030(2) 0.30202(10) 0.13099(10) 0.0448(4) Uani 1 1 d . . .
H3 H 0.0019 0.3095 0.1238 0.054 Uiso 1 1 calc R . .
C4 C 0.1925(2) 0.35788(10) 0.16412(11) 0.0437(4) Uani 1 1 d . . .
H4A H 0.1260 0.3924 0.1824 0.052 Uiso 1 1 calc R . .
H4B H 0.2510 0.3781 0.1252 0.052 Uiso 1 1 calc R . .
C5 C 0.0610(2) 0.18888(13) 0.07679(15) 0.0632(6) Uani 1 1 d . . .
H5A H -0.0392 0.2047 0.0714 0.095 Uiso 1 1 calc R . .
H5B H 0.0637 0.1496 0.1084 0.095 Uiso 1 1 calc R . .
H5C H 0.0980 0.1774 0.0285 0.095 Uiso 1 1 calc R . .
C11 C 0.54227(19) 0.33615(9) 0.11039(10) 0.0387(4) Uani 1 1 d . . .
C12 C 0.4962(2) 0.35604(10) 0.03806(10) 0.0431(4) Uani 1 1 d . . .
C13 C 0.5785(2) 0.40346(11) 0.00089(11) 0.0498(5) Uani 1 1 d . . .
H13 H 0.5471 0.4165 -0.0470 0.060 Uiso 1 1 calc R . .
C14 C 0.7042(2) 0.43231(11) 0.03099(12) 0.0527(5) Uani 1 1 d . . .
C15 C 0.7482(2) 0.41218(10) 0.10179(11) 0.0482(5) Uani 1 1 d . . .
H15 H 0.8335 0.4311 0.1233 0.058 Uiso 1 1 calc R . .
C16 C 0.67104(19) 0.36522(9) 0.14202(10) 0.0406(4) Uani 1 1 d . . .
C17 C 0.3650(2) 0.32891(12) -0.00519(11) 0.0532(5) Uani 1 1 d . . .
H17A H 0.3866 0.2841 -0.0226 0.080 Uiso 1 1 calc R . .
H17B H 0.3435 0.3578 -0.0473 0.080 Uiso 1 1 calc R . .
H17C H 0.2809 0.3274 0.0266 0.080 Uiso 1 1 calc R . .
C18 C 0.7903(3) 0.48329(15) -0.01158(16) 0.0769(8) Uani 1 1 d . . .
H18A H 0.8580 0.4604 -0.0436 0.115 Uiso 1 1 calc R . .
H18B H 0.8449 0.5117 0.0229 0.115 Uiso 1 1 calc R . .
H18C H 0.7235 0.5105 -0.0414 0.115 Uiso 1 1 calc R . .
C19 C 0.7334(2) 0.34909(10) 0.21819(11) 0.0453(4) Uani 1 1 d . . .
H19A H 0.7894 0.3078 0.2161 0.068 Uiso 1 1 calc R . .
H19B H 0.6539 0.3437 0.2525 0.068 Uiso 1 1 calc R . .
H19C H 0.7969 0.3853 0.2349 0.068 Uiso 1 1 calc R . .
C21 C 0.58456(19) 0.21284(9) 0.19483(10) 0.0394(4) Uani 1 1 d . . .
C22 C 0.6505(2) 0.17583(10) 0.13705(11) 0.0448(4) Uani 1 1 d . . .
C23 C 0.7452(2) 0.12378(10) 0.15632(12) 0.0496(5) Uani 1 1 d . . .
H23 H 0.7863 0.0986 0.1180 0.060 Uiso 1 1 calc R . .
C24 C 0.7824(2) 0.10695(10) 0.22884(13) 0.0497(5) Uani 1 1 d . . .
C25 C 0.7212(2) 0.14513(10) 0.28416(12) 0.0468(4) Uani 1 1 d . . .
H25 H 0.7460 0.1354 0.3339 0.056 Uiso 1 1 calc R . .
C26 C 0.62377(19) 0.19754(9) 0.26865(11) 0.0411(4) Uani 1 1 d . . .
C27 C 0.6298(3) 0.18850(13) 0.05488(12) 0.0609(6) Uani 1 1 d . . .
H27A H 0.7131 0.1707 0.0289 0.091 Uiso 1 1 calc R . .
H27B H 0.6222 0.2363 0.0460 0.091 Uiso 1 1 calc R . .
H27C H 0.5408 0.1666 0.0371 0.091 Uiso 1 1 calc R . .
C28 C 0.8866(3) 0.05018(12) 0.24593(16) 0.0667(6) Uani 1 1 d . . .
H28A H 0.8648 0.0129 0.2130 0.100 Uiso 1 1 calc R . .
H28B H 0.8754 0.0360 0.2969 0.100 Uiso 1 1 calc R . .
H28C H 0.9865 0.0651 0.2389 0.100 Uiso 1 1 calc R . .
C29 C 0.5710(2) 0.23565(11) 0.33456(11) 0.0494(5) Uani 1 1 d . . .
H29A H 0.5467 0.2044 0.3736 0.074 Uiso 1 1 calc R . .
H29B H 0.4845 0.2614 0.3204 0.074 Uiso 1 1 calc R . .
H29C H 0.6475 0.2658 0.3523 0.074 Uiso 1 1 calc R . .
C31 C 0.20026(19) 0.29272(9) 0.29064(10) 0.0386(4) Uani 1 1 d . . .
F32 F 0.29075(13) 0.18271(6) 0.27295(7) 0.0544(3) Uani 1 1 d . . .
C32 C 0.1962(2) 0.22489(9) 0.30546(11) 0.0420(4) Uani 1 1 d . . .
F33 F 0.10571(15) 0.12851(6) 0.36579(8) 0.0635(3) Uani 1 1 d . . .
C33 C 0.0992(2) 0.19488(10) 0.35326(11) 0.0469(4) Uani 1 1 d . . .
F34 F -0.09690(15) 0.20496(8) 0.43554(7) 0.0689(4) Uani 1 1 d . . .
C34 C -0.0029(2) 0.23315(11) 0.38818(11) 0.0505(5) Uani 1 1 d . . .
F35 F -0.10995(14) 0.33881(7) 0.40620(7) 0.0655(4) Uani 1 1 d . . .
C35 C -0.0073(2) 0.30042(11) 0.37414(11) 0.0481(5) Uani 1 1 d . . .
F36 F 0.08070(13) 0.39532(6) 0.31757(7) 0.0541(3) Uani 1 1 d . . .
C36 C 0.0920(2) 0.32834(10) 0.32710(10) 0.0434(4) Uani 1 1 d . . .
C41 C 0.39368(19) 0.39647(9) 0.27242(11) 0.0416(4) Uani 1 1 d . . .
F42 F 0.38805(14) 0.35016(6) 0.39449(6) 0.0536(3) Uani 1 1 d . . .
C42 C 0.4315(2) 0.39877(10) 0.34768(11) 0.0472(4) Uani 1 1 d . . .
F43 F 0.5479(2) 0.44595(8) 0.45346(9) 0.0897(5) Uani 1 1 d . . .
C43 C 0.5144(3) 0.44899(11) 0.38068(14) 0.0628(6) Uani 1 1 d . . .
F44 F 0.6451(2) 0.55008(8) 0.37016(12) 0.1071(7) Uani 1 1 d . . .
C44 C 0.5633(3) 0.50124(12) 0.33876(17) 0.0712(7) Uani 1 1 d . . .
F45 F 0.57331(17) 0.55393(7) 0.22290(11) 0.0831(5) Uani 1 1 d . . .
C45 C 0.5263(2) 0.50336(10) 0.26531(16) 0.0615(6) Uani 1 1 d . . .
F46 F 0.40773(14) 0.46173(6) 0.16166(7) 0.0567(3) Uani 1 1 d . . .
C46 C 0.4421(2) 0.45274(10) 0.23390(12) 0.0477(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 1.8397(19) . ?
P1 C11 1.8442(18) . ?
P1 C21 1.8572(19) . ?
P1 B1 2.085(2) . ?
B1 C4 1.643(3) . ?
B1 C41 1.647(3) . ?
B1 C31 1.648(3) . ?
C1 C2 1.509(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.324(3) . ?
C2 C5 1.499(3) . ?
C3 C4 1.497(3) . ?
C3 H3 0.9400 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C11 C16 1.417(3) . ?
C11 C12 1.418(3) . ?
C12 C13 1.390(3) . ?
C12 C17 1.513(3) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.389(3) . ?
C14 C18 1.507(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9400 . ?
C16 C19 1.509(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C21 C26 1.405(3) . ?
C21 C22 1.423(3) . ?
C22 C23 1.390(3) . ?
C22 C27 1.512(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.384(3) . ?
C24 C28 1.505(3) . ?
C25 C26 1.396(3) . ?
C25 H25 0.9400 . ?
C26 C29 1.501(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 C32 1.380(3) . ?
C31 C36 1.394(3) . ?
F32 C32 1.349(2) . ?
C32 C33 1.386(3) . ?
F33 C33 1.345(2) . ?
C33 C34 1.369(3) . ?
F34 C34 1.348(2) . ?
C34 C35 1.367(3) . ?
F35 C35 1.350(2) . ?
C35 C36 1.375(3) . ?
F36 C36 1.351(2) . ?
C41 C42 1.394(3) . ?
C41 C46 1.398(3) . ?
F42 C42 1.352(2) . ?
C42 C43 1.382(3) . ?
F43 C43 1.343(3) . ?
C43 C44 1.369(4) . ?
F44 C44 1.345(3) . ?
C44 C45 1.360(4) . ?
F45 C45 1.343(3) . ?
C45 C46 1.382(3) . ?
F46 C46 1.345(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C11 113.30(9) . . ?
C1 P1 C21 99.19(8) . . ?
C11 P1 C21 103.90(8) . . ?
C1 P1 B1 101.95(8) . . ?
C11 P1 B1 105.90(8) . . ?
C21 P1 B1 132.42(8) . . ?
C4 B1 C41 113.95(15) . . ?
C4 B1 C31 105.96(14) . . ?
C41 B1 C31 112.86(15) . . ?
C4 B1 P1 96.99(12) . . ?
C41 B1 P1 110.23(12) . . ?
C31 B1 P1 115.86(12) . . ?
C2 C1 P1 119.17(14) . . ?
C2 C1 H1A 107.5 . . ?
P1 C1 H1A 107.5 . . ?
C2 C1 H1B 107.5 . . ?
P1 C1 H1B 107.5 . . ?
H1A C1 H1B 107.0 . . ?
C3 C2 C5 123.35(18) . . ?
C3 C2 C1 124.46(17) . . ?
C5 C2 C1 112.15(18) . . ?
C2 C3 C4 125.32(17) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
C3 C4 B1 113.92(16) . . ?
C3 C4 H4A 108.8 . . ?
B1 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
B1 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 C11 C12 118.68(16) . . ?
C16 C11 P1 116.25(13) . . ?
C12 C11 P1 125.03(14) . . ?
C13 C12 C11 118.92(17) . . ?
C13 C12 C17 115.08(17) . . ?
C11 C12 C17 125.97(17) . . ?
C14 C13 C12 123.09(19) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 C15 117.36(18) . . ?
C13 C14 C18 121.2(2) . . ?
C15 C14 C18 121.4(2) . . ?
C16 C15 C14 122.50(18) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C11 119.44(17) . . ?
C15 C16 C19 115.84(16) . . ?
C11 C16 C19 124.72(16) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 118.67(17) . . ?
C26 C21 P1 122.84(13) . . ?
C22 C21 P1 118.42(14) . . ?
C23 C22 C21 118.41(19) . . ?
C23 C22 C27 115.62(17) . . ?
C21 C22 C27 125.96(18) . . ?
C24 C23 C22 123.65(18) . . ?
C24 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
C25 C24 C23 116.99(18) . . ?
C25 C24 C28 122.0(2) . . ?
C23 C24 C28 121.0(2) . . ?
C24 C25 C26 122.25(19) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 119.94(17) . . ?
C25 C26 C29 115.81(18) . . ?
C21 C26 C29 124.22(17) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 112.69(16) . . ?
C32 C31 B1 129.49(16) . . ?
C36 C31 B1 117.60(16) . . ?
F32 C32 C31 120.46(16) . . ?
F32 C32 C33 115.16(16) . . ?
C31 C32 C33 124.38(18) . . ?
F33 C33 C34 119.97(18) . . ?
F33 C33 C32 120.26(18) . . ?
C34 C33 C32 119.76(18) . . ?
F34 C34 C35 120.71(19) . . ?
F34 C34 C33 120.60(19) . . ?
C35 C34 C33 118.70(17) . . ?
F35 C35 C34 119.72(18) . . ?
F35 C35 C36 120.58(19) . . ?
C34 C35 C36 119.70(18) . . ?
F36 C36 C35 115.49(17) . . ?
F36 C36 C31 119.79(16) . . ?
C35 C36 C31 124.72(19) . . ?
C42 C41 C46 112.62(17) . . ?
C42 C41 B1 124.10(16) . . ?
C46 C41 B1 123.28(17) . . ?
F42 C42 C43 114.62(19) . . ?
F42 C42 C41 121.07(17) . . ?
C43 C42 C41 124.3(2) . . ?
F43 C43 C44 120.4(2) . . ?
F43 C43 C42 119.9(2) . . ?
C44 C43 C42 119.8(2) . . ?
F44 C44 C45 120.7(2) . . ?
F44 C44 C43 120.3(3) . . ?
C45 C44 C43 119.1(2) . . ?
F45 C45 C44 120.2(2) . . ?
F45 C45 C46 119.8(2) . . ?
C44 C45 C46 119.9(2) . . ?
F46 C46 C45 114.47(19) . . ?
F46 C46 C41 121.33(17) . . ?
C45 C46 C41 124.2(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
C1 P1 B1 C4 -50.41(13) . . . . ?
C11 P1 B1 C4 68.32(12) . . . . ?
C21 P1 B1 C4 -164.90(11) . . . . ?
C1 P1 B1 C41 -169.16(13) . . . . ?
C11 P1 B1 C41 -50.44(14) . . . . ?
C21 P1 B1 C41 76.35(16) . . . . ?
C1 P1 B1 C31 61.14(15) . . . . ?
C11 P1 B1 C31 179.87(13) . . . . ?
C21 P1 B1 C31 -53.35(18) . . . . ?
C11 P1 C1 C2 -95.51(16) . . . . ?
C21 P1 C1 C2 154.94(15) . . . . ?
B1 P1 C1 C2 17.82(17) . . . . ?
P1 C1 C2 C3 11.0(3) . . . . ?
P1 C1 C2 C5 -171.28(16) . . . . ?
C5 C2 C3 C4 -178.91(19) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C2 C3 C4 B1 -47.9(3) . . . . ?
C41 B1 C4 C3 -176.36(15) . . . . ?
C31 B1 C4 C3 -51.67(19) . . . . ?
P1 B1 C4 C3 67.80(16) . . . . ?
C1 P1 C11 C16 -162.58(13) . . . . ?
C21 P1 C11 C16 -55.98(15) . . . . ?
B1 P1 C11 C16 86.50(15) . . . . ?
C1 P1 C11 C12 19.57(19) . . . . ?
C21 P1 C11 C12 126.17(16) . . . . ?
B1 P1 C11 C12 -91.35(17) . . . . ?
C16 C11 C12 C13 -0.3(3) . . . . ?
P1 C11 C12 C13 177.54(15) . . . . ?
C16 C11 C12 C17 177.95(18) . . . . ?
P1 C11 C12 C17 -4.2(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C17 C12 C13 C14 -178.2(2) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C12 C13 C14 C18 179.7(2) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C18 C14 C15 C16 -179.8(2) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C14 C15 C16 C19 -179.80(19) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
P1 C11 C16 C15 -177.88(15) . . . . ?
C12 C11 C16 C19 179.99(18) . . . . ?
P1 C11 C16 C19 2.0(2) . . . . ?
C1 P1 C21 C26 -120.38(16) . . . . ?
C11 P1 C21 C26 122.70(15) . . . . ?
B1 P1 C21 C26 -4.8(2) . . . . ?
C1 P1 C21 C22 56.63(16) . . . . ?
C11 P1 C21 C22 -60.29(16) . . . . ?
B1 P1 C21 C22 172.23(13) . . . . ?
C26 C21 C22 C23 3.3(3) . . . . ?
P1 C21 C22 C23 -173.85(14) . . . . ?
C26 C21 C22 C27 -175.44(19) . . . . ?
P1 C21 C22 C27 7.4(3) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C27 C22 C23 C24 177.0(2) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C22 C23 C24 C28 -179.61(19) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C28 C24 C25 C26 -179.56(19) . . . . ?
C24 C25 C26 C21 0.2(3) . . . . ?
C24 C25 C26 C29 -177.99(18) . . . . ?
C22 C21 C26 C25 -2.5(3) . . . . ?
P1 C21 C26 C25 174.47(14) . . . . ?
C22 C21 C26 C29 175.53(17) . . . . ?
P1 C21 C26 C29 -7.5(3) . . . . ?
C4 B1 C31 C32 108.2(2) . . . . ?
C41 B1 C31 C32 -126.4(2) . . . . ?
P1 B1 C31 C32 2.0(3) . . . . ?
C4 B1 C31 C36 -66.0(2) . . . . ?
C41 B1 C31 C36 59.4(2) . . . . ?
P1 B1 C31 C36 -172.20(14) . . . . ?
C36 C31 C32 F32 178.07(16) . . . . ?
B1 C31 C32 F32 3.6(3) . . . . ?
C36 C31 C32 C33 -2.1(3) . . . . ?
B1 C31 C32 C33 -176.59(18) . . . . ?
F32 C32 C33 F33 1.5(3) . . . . ?
C31 C32 C33 F33 -178.30(18) . . . . ?
F32 C32 C33 C34 -178.95(17) . . . . ?
C31 C32 C33 C34 1.2(3) . . . . ?
F33 C33 C34 F34 0.4(3) . . . . ?
C32 C33 C34 F34 -179.18(17) . . . . ?
F33 C33 C34 C35 -179.73(18) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
F34 C34 C35 F35 -2.1(3) . . . . ?
C33 C34 C35 F35 178.00(18) . . . . ?
F34 C34 C35 C36 178.36(18) . . . . ?
C33 C34 C35 C36 -1.5(3) . . . . ?
F35 C35 C36 F36 1.5(3) . . . . ?
C34 C35 C36 F36 -178.93(17) . . . . ?
F35 C35 C36 C31 -179.02(17) . . . . ?
C34 C35 C36 C31 0.5(3) . . . . ?
C32 C31 C36 F36 -179.31(16) . . . . ?
B1 C31 C36 F36 -4.1(2) . . . . ?
C32 C31 C36 C35 1.3(3) . . . . ?
B1 C31 C36 C35 176.44(18) . . . . ?
C4 B1 C41 C42 146.05(18) . . . . ?
C31 B1 C41 C42 25.1(2) . . . . ?
P1 B1 C41 C42 -106.15(18) . . . . ?
C4 B1 C41 C46 -34.3(2) . . . . ?
C31 B1 C41 C46 -155.26(17) . . . . ?
P1 B1 C41 C46 73.4(2) . . . . ?
C46 C41 C42 F42 176.91(16) . . . . ?
B1 C41 C42 F42 -3.5(3) . . . . ?
C46 C41 C42 C43 -3.3(3) . . . . ?
B1 C41 C42 C43 176.33(19) . . . . ?
F42 C42 C43 F43 1.3(3) . . . . ?
C41 C42 C43 F43 -178.5(2) . . . . ?
F42 C42 C43 C44 -179.4(2) . . . . ?
C41 C42 C43 C44 0.8(4) . . . . ?
F43 C43 C44 F44 -0.1(4) . . . . ?
C42 C43 C44 F44 -179.4(2) . . . . ?
F43 C43 C44 C45 -179.3(2) . . . . ?
C42 C43 C44 C45 1.4(4) . . . . ?
F44 C44 C45 F45 1.0(4) . . . . ?
C43 C44 C45 F45 -179.7(2) . . . . ?
F44 C44 C45 C46 180.0(2) . . . . ?
C43 C44 C45 C46 -0.8(4) . . . . ?
F45 C45 C46 F46 -3.6(3) . . . . ?
C44 C45 C46 F46 177.4(2) . . . . ?
F45 C45 C46 C41 176.90(18) . . . . ?
C44 C45 C46 C41 -2.1(3) . . . . ?
C42 C41 C46 F46 -175.54(16) . . . . ?
B1 C41 C46 F46 4.8(3) . . . . ?
C42 C41 C46 C45 3.9(3) . . . . ?
B1 C41 C46 C45 -175.72(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        67.56
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.044
_database_code_depnum_ccdc_archive 'CCDC 1006902'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_erk7297

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H26 B F10 P'
_chemical_formula_weight         558.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   25.4740(7)
_cell_length_b                   12.5753(3)
_cell_length_c                   19.1732(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.881(2)
_cell_angle_gamma                90.00
_cell_volume                     5775.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5274
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8012
_exptl_absorpt_correction_T_max  0.9551
_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            41845
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         67.58
_reflns_number_total             5118
_reflns_number_gt                4115
_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 1.000 0.093 0.250 297 74 ' '
2 1.000 -0.093 0.750 297 74 ' '
3 0.500 0.407 0.750 297 74 ' '
4 0.500 0.593 0.250 297 74 ' '

_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)+(0.0499P)²+3.1385P] 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         5118
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.154007(18) 0.55796(4) 0.17157(3) 0.04252(13) Uani 1 1 d . . .
B1 B 0.13334(8) 0.49339(17) 0.06642(11) 0.0424(5) Uani 1 1 d . . .
C1 C 0.15127(8) 0.69831(15) 0.14602(11) 0.0487(4) Uani 1 1 d . . .
H1A H 0.1598 0.7411 0.1912 0.058 Uiso 1 1 calc R . .
H1B H 0.1806 0.7121 0.1248 0.058 Uiso 1 1 calc R . .
C2 C 0.09642(8) 0.73520(16) 0.09165(12) 0.0507(5) Uani 1 1 d . . .
C3 C 0.06610(8) 0.67397(16) 0.03674(11) 0.0518(5) Uani 1 1 d . . .
H3 H 0.0326 0.7038 0.0054 0.062 Uiso 1 1 calc R . .
C4 C 0.07821(7) 0.56318(15) 0.01793(11) 0.0479(4) Uani 1 1 d . . .
H4A H 0.0789 0.5661 -0.0328 0.057 Uiso 1 1 calc R . .
H4B H 0.0455 0.5204 0.0158 0.057 Uiso 1 1 calc R . .
C5 C 0.08113(10) 0.84816(17) 0.10185(15) 0.0655(6) Uani 1 1 d . . .
H5A H 0.0473 0.8675 0.0618 0.098 Uiso 1 1 calc R . .
H5B H 0.1113 0.8951 0.1015 0.098 Uiso 1 1 calc R . .
H5C H 0.0749 0.8548 0.1488 0.098 Uiso 1 1 calc R . .
C11 C 0.09993(9) 0.54152(16) 0.21974(11) 0.0522(5) Uani 1 1 d . . .
C12 C 0.11674(10) 0.46070(19) 0.28428(12) 0.0636(6) Uani 1 1 d . . .
H12A H 0.0870 0.4550 0.3049 0.095 Uiso 1 1 calc R . .
H12B H 0.1506 0.4846 0.3224 0.095 Uiso 1 1 calc R . .
H12C H 0.1232 0.3917 0.2660 0.095 Uiso 1 1 calc R . .
C13 C 0.08851(10) 0.64926(18) 0.25035(13) 0.0630(6) Uani 1 1 d . . .
H13A H 0.0740 0.6992 0.2098 0.094 Uiso 1 1 calc R . .
H13B H 0.1230 0.6767 0.2855 0.094 Uiso 1 1 calc R . .
H13C H 0.0613 0.6396 0.2750 0.094 Uiso 1 1 calc R . .
C14 C 0.04464(8) 0.50334(19) 0.16254(12) 0.0600(5) Uani 1 1 d . . .
H14A H 0.0174 0.4918 0.1870 0.090 Uiso 1 1 calc R . .
H14B H 0.0509 0.4373 0.1404 0.090 Uiso 1 1 calc R . .
H14C H 0.0308 0.5568 0.1242 0.090 Uiso 1 1 calc R . .
C15 C 0.22762(8) 0.54814(16) 0.24090(11) 0.0523(5) Uani 1 1 d . . .
C16 C 0.23402(10) 0.61619(19) 0.30986(12) 0.0634(6) Uani 1 1 d . . .
H16A H 0.2085 0.5907 0.3339 0.095 Uiso 1 1 calc R . .
H16B H 0.2255 0.6898 0.2952 0.095 Uiso 1 1 calc R . .
H16C H 0.2721 0.6110 0.3440 0.095 Uiso 1 1 calc R . .
C17 C 0.24376(9) 0.43269(18) 0.26405(13) 0.0644(6) Uani 1 1 d . . .
H17A H 0.2820 0.4302 0.2978 0.097 Uiso 1 1 calc R . .
H17B H 0.2403 0.3904 0.2204 0.097 Uiso 1 1 calc R . .
H17C H 0.2191 0.4044 0.2886 0.097 Uiso 1 1 calc R . .
C18 C 0.26946(8) 0.5923(2) 0.20618(12) 0.0636(6) Uani 1 1 d . . .
H18A H 0.2624 0.6674 0.1957 0.095 Uiso 1 1 calc R . .
H18B H 0.2652 0.5545 0.1605 0.095 Uiso 1 1 calc R . .
H18C H 0.3072 0.5827 0.2405 0.095 Uiso 1 1 calc R . .
C21 C 0.18778(7) 0.50877(15) 0.03932(10) 0.0446(4) Uani 1 1 d . . .
F22 F 0.16067(5) 0.67700(9) -0.01796(7) 0.0609(3) Uani 1 1 d . . .
C22 C 0.19603(8) 0.59374(16) -0.00183(11) 0.0490(4) Uani 1 1 d . . .
F23 F 0.24406(6) 0.68669(12) -0.06912(7) 0.0764(4) Uani 1 1 d . . .
C23 C 0.23989(9) 0.60148(19) -0.02877(11) 0.0569(5) Uani 1 1 d . . .
F24 F 0.32157(6) 0.52872(15) -0.03997(9) 0.0915(5) Uani 1 1 d . . .
C24 C 0.27853(9) 0.5219(2) -0.01456(13) 0.0648(6) Uani 1 1 d . . .
F25 F 0.31029(6) 0.35567(14) 0.03931(9) 0.0914(5) Uani 1 1 d . . .
C25 C 0.27291(8) 0.4352(2) 0.02520(13) 0.0634(6) Uani 1 1 d . . .
F26 F 0.22744(5) 0.34329(10) 0.09187(7) 0.0649(3) Uani 1 1 d . . .
C26 C 0.22852(8) 0.43025(17) 0.05086(11) 0.0519(5) Uani 1 1 d . . .
C31 C 0.11453(7) 0.36776(15) 0.05192(10) 0.0435(4) Uani 1 1 d . . .
F32 F 0.09236(5) 0.39794(10) -0.07739(6) 0.0635(3) Uani 1 1 d . . .
C32 C 0.09362(8) 0.33189(15) -0.02093(10) 0.0483(4) Uani 1 1 d . . .
F33 F 0.05429(6) 0.20306(11) -0.11376(7) 0.0748(4) Uani 1 1 d . . .
C33 C 0.07430(8) 0.23044(17) -0.04173(11) 0.0533(5) Uani 1 1 d . . .
F34 F 0.05739(6) 0.05728(9) -0.00744(8) 0.0718(4) Uani 1 1 d . . .
C34 C 0.07628(8) 0.15678(16) 0.01152(12) 0.0530(5) Uani 1 1 d . . .
F35 F 0.10130(6) 0.11422(10) 0.13814(7) 0.0728(4) Uani 1 1 d . . .
C35 C 0.09793(8) 0.18617(15) 0.08464(11) 0.0523(5) Uani 1 1 d . . .
F36 F 0.13946(5) 0.30948(9) 0.17628(6) 0.0629(3) Uani 1 1 d . . .
C36 C 0.11661(8) 0.28847(15) 0.10274(10) 0.0476(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 1.827(2) . ?
P1 C15 1.8982(19) . ?
P1 C11 1.913(2) . ?
P1 B1 2.069(2) . ?
B1 C31 1.647(3) . ?
B1 C4 1.649(3) . ?
B1 C21 1.649(3) . ?
C1 C2 1.504(3) . ?
C2 C3 1.321(3) . ?
C2 C5 1.503(3) . ?
C3 C4 1.497(3) . ?
C11 C14 1.538(3) . ?
C11 C13 1.543(3) . ?
C11 C12 1.545(3) . ?
C15 C17 1.533(3) . ?
C15 C16 1.536(3) . ?
C15 C18 1.539(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.395(3) . ?
F22 C22 1.347(2) . ?
C22 C23 1.385(3) . ?
F23 C23 1.347(3) . ?
C23 C24 1.365(3) . ?
F24 C24 1.345(2) . ?
C24 C25 1.365(4) . ?
F25 C25 1.343(3) . ?
C25 C26 1.379(3) . ?
F26 C26 1.353(2) . ?
C31 C36 1.383(3) . ?
C31 C32 1.390(3) . ?
F32 C32 1.356(2) . ?
C32 C33 1.377(3) . ?
F33 C33 1.344(2) . ?
C33 C34 1.367(3) . ?
F34 C34 1.346(2) . ?
C34 C35 1.371(3) . ?
F35 C35 1.348(2) . ?
C35 C36 1.375(3) . ?
F36 C36 1.356(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 C15 100.91(9) . . ?
C1 P1 C11 105.42(9) . . ?
C15 P1 C11 110.92(9) . . ?
C1 P1 B1 98.28(9) . . ?
C15 P1 B1 121.35(9) . . ?
C11 P1 B1 116.22(9) . . ?
C31 B1 C4 105.79(14) . . ?
C31 B1 C21 106.67(15) . . ?
C4 B1 C21 113.96(15) . . ?
C31 B1 P1 120.27(13) . . ?
C4 B1 P1 103.08(13) . . ?
C21 B1 P1 107.36(12) . . ?
C2 C1 P1 115.19(14) . . ?
C3 C2 C5 123.19(19) . . ?
C3 C2 C1 121.73(18) . . ?
C5 C2 C1 114.96(18) . . ?
C2 C3 C4 128.46(17) . . ?
C3 C4 B1 124.40(16) . . ?
C14 C11 C13 107.46(18) . . ?
C14 C11 C12 107.63(17) . . ?
C13 C11 C12 108.04(17) . . ?
C14 C11 P1 108.94(13) . . ?
C13 C11 P1 110.40(14) . . ?
C12 C11 P1 114.13(14) . . ?
C17 C15 C16 109.80(17) . . ?
C17 C15 C18 108.03(18) . . ?
C16 C15 C18 106.55(17) . . ?
C17 C15 P1 111.60(14) . . ?
C16 C15 P1 110.91(14) . . ?
C18 C15 P1 109.77(14) . . ?
C22 C21 C26 112.79(17) . . ?
C22 C21 B1 125.18(16) . . ?
C26 C21 B1 121.81(17) . . ?
F22 C22 C23 114.92(18) . . ?
F22 C22 C21 120.73(16) . . ?
C23 C22 C21 124.4(2) . . ?
F23 C23 C24 120.40(19) . . ?
F23 C23 C22 120.1(2) . . ?
C24 C23 C22 119.5(2) . . ?
F24 C24 C25 120.4(2) . . ?
F24 C24 C23 120.1(2) . . ?
C25 C24 C23 119.45(19) . . ?
F25 C25 C24 120.3(2) . . ?
F25 C25 C26 120.4(2) . . ?
C24 C25 C26 119.3(2) . . ?
F26 C26 C25 115.13(18) . . ?
F26 C26 C21 120.23(17) . . ?
C25 C26 C21 124.6(2) . . ?
C36 C31 C32 112.57(17) . . ?
C36 C31 B1 129.32(16) . . ?
C32 C31 B1 118.11(16) . . ?
F32 C32 C33 115.29(17) . . ?
F32 C32 C31 120.01(17) . . ?
C33 C32 C31 124.68(18) . . ?
F33 C33 C34 119.91(18) . . ?
F33 C33 C32 120.55(19) . . ?
C34 C33 C32 119.53(18) . . ?
F34 C34 C33 120.63(19) . . ?
F34 C34 C35 120.62(19) . . ?
C33 C34 C35 118.75(18) . . ?
F35 C35 C34 119.76(18) . . ?
F35 C35 C36 120.59(18) . . ?
C34 C35 C36 119.64(18) . . ?
F36 C36 C35 115.74(17) . . ?
F36 C36 C31 119.50(17) . . ?
C35 C36 C31 124.75(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 B1 C31 -165.28(14) . . . . ?
C15 P1 B1 C31 86.50(16) . . . . ?
C11 P1 B1 C31 -53.50(17) . . . . ?
C1 P1 B1 C4 -47.95(13) . . . . ?
C15 P1 B1 C4 -156.17(11) . . . . ?
C11 P1 B1 C4 63.83(14) . . . . ?
C1 P1 B1 C21 72.67(13) . . . . ?
C15 P1 B1 C21 -35.54(16) . . . . ?
C11 P1 B1 C21 -175.54(12) . . . . ?
C15 P1 C1 C2 -178.43(15) . . . . ?
C11 P1 C1 C2 -62.94(16) . . . . ?
B1 P1 C1 C2 57.27(16) . . . . ?
P1 C1 C2 C3 -37.0(2) . . . . ?
P1 C1 C2 C5 146.81(16) . . . . ?
C5 C2 C3 C4 176.2(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 B1 2.1(3) . . . . ?
C31 B1 C4 C3 153.02(17) . . . . ?
C21 B1 C4 C3 -90.1(2) . . . . ?
P1 B1 C4 C3 25.9(2) . . . . ?
C1 P1 C11 C14 95.15(15) . . . . ?
C15 P1 C11 C14 -156.45(14) . . . . ?
B1 P1 C11 C14 -12.44(18) . . . . ?
C1 P1 C11 C13 -22.63(17) . . . . ?
C15 P1 C11 C13 85.77(16) . . . . ?
B1 P1 C11 C13 -130.22(15) . . . . ?
C1 P1 C11 C12 -144.54(15) . . . . ?
C15 P1 C11 C12 -36.15(18) . . . . ?
B1 P1 C11 C12 107.86(16) . . . . ?
C1 P1 C15 C17 -172.50(15) . . . . ?
C11 P1 C15 C17 76.19(17) . . . . ?
B1 P1 C15 C17 -65.69(18) . . . . ?
C1 P1 C15 C16 64.72(16) . . . . ?
C11 P1 C15 C16 -46.59(17) . . . . ?
B1 P1 C15 C16 171.53(14) . . . . ?
C1 P1 C15 C18 -52.76(16) . . . . ?
C11 P1 C15 C18 -164.07(14) . . . . ?
B1 P1 C15 C18 54.05(18) . . . . ?
C31 B1 C21 C22 136.71(18) . . . . ?
C4 B1 C21 C22 20.3(3) . . . . ?
P1 B1 C21 C22 -93.13(19) . . . . ?
C31 B1 C21 C26 -37.5(2) . . . . ?
C4 B1 C21 C26 -153.91(17) . . . . ?
P1 B1 C21 C26 92.62(19) . . . . ?
C26 C21 C22 F22 -179.74(16) . . . . ?
B1 C21 C22 F22 5.6(3) . . . . ?
C26 C21 C22 C23 -0.3(3) . . . . ?
B1 C21 C22 C23 -174.98(18) . . . . ?
F22 C22 C23 F23 -1.4(3) . . . . ?
C21 C22 C23 F23 179.15(17) . . . . ?
F22 C22 C23 C24 179.10(18) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
F23 C23 C24 F24 0.9(3) . . . . ?
C22 C23 C24 F24 -179.55(18) . . . . ?
F23 C23 C24 C25 -178.69(19) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
F24 C24 C25 F25 -0.1(3) . . . . ?
C23 C24 C25 F25 179.5(2) . . . . ?
F24 C24 C25 C26 179.77(19) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
F25 C25 C26 F26 2.1(3) . . . . ?
C24 C25 C26 F26 -177.76(19) . . . . ?
F25 C25 C26 C21 179.75(19) . . . . ?
C24 C25 C26 C21 -0.1(3) . . . . ?
C22 C21 C26 F26 178.08(17) . . . . ?
B1 C21 C26 F26 -7.0(3) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
B1 C21 C26 C25 175.43(19) . . . . ?
C4 B1 C31 C36 -125.28(19) . . . . ?
C21 B1 C31 C36 113.0(2) . . . . ?
P1 B1 C31 C36 -9.3(3) . . . . ?
C4 B1 C31 C32 55.2(2) . . . . ?
C21 B1 C31 C32 -66.4(2) . . . . ?
P1 B1 C31 C32 171.17(14) . . . . ?
C36 C31 C32 F32 -175.54(16) . . . . ?
B1 C31 C32 F32 4.0(3) . . . . ?
C36 C31 C32 C33 3.0(3) . . . . ?
B1 C31 C32 C33 -177.42(18) . . . . ?
F32 C32 C33 F33 -2.0(3) . . . . ?
C31 C32 C33 F33 179.37(18) . . . . ?
F32 C32 C33 C34 177.08(17) . . . . ?
C31 C32 C33 C34 -1.5(3) . . . . ?
F33 C33 C34 F34 -1.2(3) . . . . ?
C32 C33 C34 F34 179.65(18) . . . . ?
F33 C33 C34 C35 178.71(18) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
F34 C34 C35 F35 1.3(3) . . . . ?
C33 C34 C35 F35 -178.70(18) . . . . ?
F34 C34 C35 C36 -179.51(18) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
F35 C35 C36 F36 1.9(3) . . . . ?
C34 C35 C36 F36 -177.38(17) . . . . ?
F35 C35 C36 C31 -179.51(17) . . . . ?
C34 C35 C36 C31 1.3(3) . . . . ?
C32 C31 C36 F36 175.72(16) . . . . ?
B1 C31 C36 F36 -3.8(3) . . . . ?
C32 C31 C36 C35 -2.9(3) . . . . ?
B1 C31 C36 C35 177.62(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        67.58
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.037
#=============================================================================
#  end of cif data for "erk7297" (compound 17c)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================

_database_code_depnum_ccdc_archive 'CCDC 1006903'
