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

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

data_dw012_0ma
_database_code_depnum_ccdc_archive 'CCDC 1043993'
_audit_update_record             
;
2015-02-27 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H3 B F33 P'
_chemical_formula_weight         1176.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   7.5622(6)
_cell_length_b                   24.529(2)
_cell_length_c                   20.9562(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.378(4)
_cell_angle_gamma                90
_cell_volume                     3887.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    9376
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      26.41

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.268
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5804
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51288
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.278
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7021
_reflns_number_gt                5430
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1116P)²+10.4416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7021
_refine_ls_number_parameters     695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1922
_refine_ls_wR_factor_gt          0.1759
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.8855(2) 0.26696(7) 0.05276(8) 0.0234(4) Uani 1 1 d . . . . .
F1 F 0.9375(6) 0.38128(16) 0.07623(19) 0.0363(10) Uani 1 1 d . . . . .
F7 F 0.9664(5) 0.06264(15) 0.00888(19) 0.0325(9) Uani 1 1 d . . . . .
F4 F 1.1452(6) 0.24070(15) -0.0569(2) 0.0403(11) Uani 1 1 d . . . . .
F26 F 1.3417(5) 0.42105(17) 0.43416(18) 0.0365(10) Uani 1 1 d . . . . .
F21 F 0.3585(5) 0.35825(15) 0.13086(18) 0.0320(9) Uani 1 1 d . . . . .
F16 F 1.3295(5) 0.62311(16) 0.07459(17) 0.0296(9) Uani 1 1 d . . . . .
F15 F 1.1064(5) 0.68474(13) 0.14572(17) 0.0244(8) Uani 1 1 d . . . . .
F14 F 0.8926(5) 0.64007(13) 0.22785(17) 0.0246(8) Uani 1 1 d . . . . .
F18 F 1.1036(5) 0.46519(13) 0.16832(18) 0.0268(9) Uani 1 1 d . . . . .
F17 F 1.3346(5) 0.51386(16) 0.09070(18) 0.0319(9) Uani 1 1 d . . . . .
F24 F 0.9185(5) 0.39236(14) 0.27402(18) 0.0280(9) Uani 1 1 d . . . . .
F25 F 1.1351(6) 0.35329(15) 0.36181(19) 0.0320(9) Uani 1 1 d . . . . .
F27 F 1.3163(5) 0.53057(16) 0.41766(17) 0.0316(9) Uani 1 1 d . . . . .
F28 F 1.0878(5) 0.57209(14) 0.33288(17) 0.0258(8) Uani 1 1 d . . . . .
F23 F 0.6013(5) 0.44317(14) 0.31204(16) 0.0250(8) Uani 1 1 d . . . . .
F22 F 0.3808(5) 0.37024(15) 0.25988(18) 0.0315(9) Uani 1 1 d . . . . .
F20 F 0.5654(6) 0.42140(16) 0.05522(17) 0.0320(9) Uani 1 1 d . . . . .
F19 F 0.7832(5) 0.49410(14) 0.10457(16) 0.0250(8) Uani 1 1 d . . . . .
F29 F 0.5907(5) 0.58451(14) 0.18640(15) 0.0229(8) Uani 1 1 d . . . . .
F30 F 0.3759(5) 0.65930(14) 0.23798(17) 0.0273(8) Uani 1 1 d . . . . .
F32 F 0.5751(5) 0.60966(16) 0.44326(17) 0.0317(9) Uani 1 1 d . . . . .
F33 F 0.7790(5) 0.53325(15) 0.39494(15) 0.0244(8) Uani 1 1 d . . . . .
F11 F 0.7946(6) 0.28280(17) 0.2936(2) 0.0447(12) Uani 1 1 d . . . . .
C17 C 0.9059(10) 0.2726(2) 0.2467(3) 0.0308(17) Uani 1 1 d . . . . .
C18 C 0.8423(9) 0.2719(2) 0.1845(3) 0.0277(15) Uani 1 1 d . . . . .
C13 C 0.9569(9) 0.2617(2) 0.1337(3) 0.0229(14) Uani 1 1 d . . . . .
C1 C 1.0321(9) 0.3098(3) 0.0106(3) 0.0238(14) Uani 1 1 d . . . . .
C2 C 1.0389(9) 0.3649(3) 0.0280(3) 0.0226(14) Uani 1 1 d . . . . .
C3 C 1.1453(10) 0.4008(2) -0.0032(3) 0.0273(15) Uani 1 1 d . . . . .
F2 F 1.1398(7) 0.45281(15) 0.0136(2) 0.0453(12) Uani 1 1 d . . . . .
F3 F 1.3534(6) 0.31125(16) -0.11567(19) 0.0373(10) Uani 1 1 d . . . . .
C5 C 1.2535(9) 0.3293(3) -0.0679(3) 0.0263(15) Uani 1 1 d . . . . .
C4 C 1.2545(8) 0.3833(3) -0.0515(3) 0.0242(14) Uani 1 1 d . . . . .
H11A H 1.3290 0.4084 -0.0731 0.029 Uiso 1 1 calc R U . . .
F12 F 0.6717(5) 0.28275(17) 0.1741(2) 0.0372(10) Uani 1 1 d . . . . .
C16 C 1.0827(10) 0.2631(2) 0.2599(3) 0.0276(15) Uani 1 1 d . . . . .
H13A H 1.1263 0.2634 0.3026 0.033 Uiso 1 1 calc R U . . .
C15 C 1.1930(9) 0.2532(3) 0.2095(3) 0.0272(15) Uani 1 1 d . . . . .
C14 C 1.1329(9) 0.2528(2) 0.1481(3) 0.0229(14) Uani 1 1 d . . . . .
F9 F 1.2456(5) 0.24271(16) 0.09999(18) 0.0307(9) Uani 1 1 d . . . . .
F10 F 1.3665(5) 0.24315(17) 0.2213(2) 0.0370(10) Uani 1 1 d . . . . .
F13 F 0.7090(5) 0.29714(16) 0.05421(19) 0.0340(9) Uani 1 1 d . . . . .
C12 C 0.9223(8) 0.1553(3) 0.0278(3) 0.0233(14) Uani 1 1 d . . . . .
C11 C 0.8803(9) 0.1091(2) -0.0061(3) 0.0239(14) Uani 1 1 d . . . . .
C10 C 0.7612(9) 0.1100(3) -0.0559(3) 0.0289(16) Uani 1 1 d . . . . .
H21A H 0.7341 0.0777 -0.0788 0.035 Uiso 1 1 calc R U . . .
F6 F 0.5656(6) 0.16123(17) -0.1198(2) 0.0409(11) Uani 1 1 d . . . . .
C8 C 0.7234(9) 0.2053(3) -0.0397(3) 0.0283(15) Uani 1 1 d . . . . .
F5 F 0.6485(6) 0.25226(16) -0.0581(2) 0.0399(10) Uani 1 1 d . . . . .
F8 F 1.0379(5) 0.15325(16) 0.07630(19) 0.0348(10) Uani 1 1 d . . . . .
C6 C 1.1447(9) 0.2924(2) -0.0382(3) 0.0246(14) Uani 1 1 d . . . . .
C34 C 1.2291(9) 0.4418(3) 0.3907(3) 0.0232(14) Uani 1 1 d . . . . .
C33 C 1.1252(8) 0.4075(2) 0.3544(3) 0.0209(13) Uani 1 1 d . . . . .
C32 C 1.0094(8) 0.4299(2) 0.3098(3) 0.0197(14) Uani 1 1 d . . . . .
C31 C 0.9817(8) 0.4852(2) 0.2999(3) 0.0171(13) Uani 1 1 d . . . . .
C25 C 0.7127(8) 0.4715(2) 0.2118(3) 0.0151(12) Uani 1 1 d . . . . .
C30 C 0.5963(8) 0.4392(2) 0.2474(3) 0.0198(13) Uani 1 1 d . . . . .
C29 C 0.4820(9) 0.4010(2) 0.2220(3) 0.0227(14) Uani 1 1 d . . . . .
C28 C 0.4719(8) 0.3951(2) 0.1566(3) 0.0212(14) Uani 1 1 d . . . . .
C22 C 1.2179(8) 0.5995(3) 0.1154(3) 0.0216(14) Uani 1 1 d . . . . .
C21 C 1.1038(8) 0.6300(2) 0.1514(3) 0.0162(12) Uani 1 1 d . . . . .
C20 C 0.9896(8) 0.6047(2) 0.1924(3) 0.0196(14) Uani 1 1 d . . . . .
C19 C 0.9771(7) 0.5494(2) 0.2006(3) 0.0163(13) Uani 1 1 d . . . . .
C24 C 1.0989(8) 0.5202(2) 0.1643(3) 0.0198(13) Uani 1 1 d . . . . .
C23 C 1.2191(8) 0.5441(3) 0.1232(3) 0.0225(14) Uani 1 1 d . . . . .
C35 C 1.2160(8) 0.4967(3) 0.3818(3) 0.0218(14) Uani 1 1 d . . . . .
C36 C 1.0970(8) 0.5173(2) 0.3374(3) 0.0191(13) Uani 1 1 d . . . . .
C27 C 0.5777(9) 0.4265(2) 0.1190(3) 0.0220(14) Uani 1 1 d . . . . .
C26 C 0.6910(8) 0.4637(2) 0.1468(3) 0.0210(14) Uani 1 1 d . . . . .
C37 C 0.7050(8) 0.5565(2) 0.2871(3) 0.0165(12) Uani 1 1 d . . . . .
C38 C 0.5896(8) 0.5889(2) 0.2507(3) 0.0181(13) Uani 1 1 d . . . . .
C39 C 0.4770(8) 0.6274(2) 0.2759(3) 0.0172(13) Uani 1 1 d . . . . .
C40 C 0.4738(8) 0.6346(2) 0.3408(3) 0.0205(13) Uani 1 1 d . . . . .
F31 F 0.3650(5) 0.67226(15) 0.36658(17) 0.0301(9) Uani 1 1 d . . . . .
C41 C 0.5808(8) 0.6029(3) 0.3798(3) 0.0214(14) Uani 1 1 d . . . . .
C42 C 0.6882(8) 0.5643(2) 0.3523(3) 0.0178(13) Uani 1 1 d . . . . .
B1 B 0.8427(9) 0.5150(3) 0.2501(3) 0.0184(14) Uani 1 1 d . . . . .
C7 C 0.8408(9) 0.2048(2) 0.0122(3) 0.0228(14) Uani 1 1 d . . . . .
C9 C 0.6830(9) 0.1579(3) -0.0718(3) 0.0282(15) 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 F13 1.527(4) . ?
P1 C1 1.769(7) . ?
P1 C7 1.778(6) . ?
P1 C13 1.780(7) . ?
F1 C2 1.335(8) . ?
F7 C11 1.348(7) . ?
F4 C6 1.328(7) . ?
F26 C34 1.343(7) . ?
F21 C28 1.354(7) . ?
F16 C22 1.337(7) . ?
F15 C21 1.349(6) . ?
F14 C20 1.360(7) . ?
F18 C24 1.353(7) . ?
F17 C23 1.336(7) . ?
F24 C32 1.369(7) . ?
F25 C33 1.340(7) . ?
F27 C35 1.350(7) . ?
F28 C36 1.349(7) . ?
F23 C30 1.358(7) . ?
F22 C29 1.339(7) . ?
F20 C27 1.345(7) . ?
F19 C26 1.355(7) . ?
F29 C38 1.351(7) . ?
F30 C39 1.350(7) . ?
F32 C41 1.341(7) . ?
F33 C42 1.358(7) . ?
F11 C17 1.323(7) . ?
C17 C18 1.385(11) . ?
C17 C16 1.383(11) . ?
C18 F12 1.334(8) . ?
C18 C13 1.400(9) . ?
C13 C14 1.381(10) . ?
C1 C2 1.401(9) . ?
C1 C6 1.402(9) . ?
C2 C3 1.362(9) . ?
C3 F2 1.323(7) . ?
C3 C4 1.380(9) . ?
F3 C5 1.333(8) . ?
C5 C4 1.370(10) . ?
C5 C6 1.374(9) . ?
C4 H11A 0.9500 . ?
C16 C15 1.373(10) . ?
C16 H13A 0.9500 . ?
C15 C14 1.361(10) . ?
C15 F10 1.357(8) . ?
C14 F9 1.348(7) . ?
C12 F8 1.337(8) . ?
C12 C11 1.375(9) . ?
C12 C7 1.398(9) . ?
C11 C10 1.374(10) . ?
C10 C9 1.356(10) . ?
C10 H21A 0.9500 . ?
F6 C9 1.340(8) . ?
C8 F5 1.339(8) . ?
C8 C9 1.377(10) . ?
C8 C7 1.400(10) . ?
C34 C35 1.364(9) . ?
C34 C33 1.376(9) . ?
C33 C32 1.391(9) . ?
C32 C31 1.387(9) . ?
C31 C36 1.410(8) . ?
C31 B1 1.648(9) . ?
C25 C26 1.384(9) . ?
C25 C30 1.404(9) . ?
C25 B1 1.655(9) . ?
C30 C29 1.379(9) . ?
C29 C28 1.380(9) . ?
C28 C27 1.365(9) . ?
C22 C23 1.368(9) . ?
C22 C21 1.370(9) . ?
C21 C20 1.371(8) . ?
C20 C19 1.371(9) . ?
C19 C24 1.396(8) . ?
C19 B1 1.683(9) . ?
C24 C23 1.387(9) . ?
C35 C36 1.385(9) . ?
C27 C26 1.377(9) . ?
C37 C42 1.387(8) . ?
C37 C38 1.403(9) . ?
C37 B1 1.651(9) . ?
C38 C39 1.379(8) . ?
C39 C40 1.372(9) . ?
C40 F31 1.351(7) . ?
C40 C41 1.385(9) . ?
C41 C42 1.376(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F13 P1 C1 105.8(3) . . ?
F13 P1 C7 105.2(3) . . ?
C1 P1 C7 112.9(3) . . ?
F13 P1 C13 106.0(3) . . ?
C1 P1 C13 109.4(3) . . ?
C7 P1 C13 116.7(3) . . ?
F11 C17 C18 118.9(7) . . ?
F11 C17 C16 120.1(7) . . ?
C18 C17 C16 121.0(6) . . ?
F12 C18 C17 118.7(6) . . ?
F12 C18 C13 120.9(6) . . ?
C17 C18 C13 120.3(6) . . ?
C14 C13 C18 117.5(6) . . ?
C14 C13 P1 120.4(5) . . ?
C18 C13 P1 121.8(5) . . ?
C2 C1 C6 117.6(6) . . ?
C2 C1 P1 117.8(5) . . ?
C6 C1 P1 124.7(5) . . ?
F1 C2 C3 120.9(6) . . ?
F1 C2 C1 117.8(6) . . ?
C3 C2 C1 121.3(6) . . ?
F2 C3 C2 118.4(6) . . ?
F2 C3 C4 121.0(6) . . ?
C2 C3 C4 120.6(6) . . ?
F3 C5 C4 120.5(6) . . ?
F3 C5 C6 117.8(6) . . ?
C4 C5 C6 121.7(6) . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 H11A 120.6 . . ?
C3 C4 H11A 120.6 . . ?
C15 C16 C17 117.8(6) . . ?
C15 C16 H13A 121.1 . . ?
C17 C16 H13A 121.1 . . ?
C14 C15 F10 119.2(6) . . ?
C14 C15 C16 121.9(6) . . ?
F10 C15 C16 118.9(6) . . ?
F9 C14 C15 120.0(6) . . ?
F9 C14 C13 118.6(6) . . ?
C15 C14 C13 121.4(6) . . ?
F8 C12 C11 120.6(6) . . ?
F8 C12 C7 119.7(6) . . ?
C11 C12 C7 119.7(6) . . ?
F7 C11 C10 120.3(6) . . ?
F7 C11 C12 117.9(6) . . ?
C10 C11 C12 121.7(6) . . ?
C9 C10 C11 119.0(6) . . ?
C9 C10 H21A 120.5 . . ?
C11 C10 H21A 120.5 . . ?
F5 C8 C9 119.6(6) . . ?
F5 C8 C7 119.8(6) . . ?
C9 C8 C7 120.6(6) . . ?
F4 C6 C5 119.5(6) . . ?
F4 C6 C1 120.6(6) . . ?
C5 C6 C1 119.9(6) . . ?
F26 C34 C35 120.8(6) . . ?
F26 C34 C33 120.0(6) . . ?
C35 C34 C33 119.2(6) . . ?
F25 C33 C34 120.8(5) . . ?
F25 C33 C32 120.3(6) . . ?
C34 C33 C32 118.9(6) . . ?
F24 C32 C31 120.0(5) . . ?
F24 C32 C33 114.5(5) . . ?
C31 C32 C33 125.5(6) . . ?
C32 C31 C36 111.8(5) . . ?
C32 C31 B1 128.6(5) . . ?
C36 C31 B1 119.6(5) . . ?
C26 C25 C30 111.9(5) . . ?
C26 C25 B1 129.3(5) . . ?
C30 C25 B1 118.6(5) . . ?
F23 C30 C29 116.6(5) . . ?
F23 C30 C25 118.4(5) . . ?
C29 C30 C25 124.9(6) . . ?
F22 C29 C30 120.9(6) . . ?
F22 C29 C28 120.1(6) . . ?
C30 C29 C28 119.1(6) . . ?
F21 C28 C27 121.3(6) . . ?
F21 C28 C29 119.8(6) . . ?
C27 C28 C29 118.9(6) . . ?
F16 C22 C23 120.2(6) . . ?
F16 C22 C21 121.2(6) . . ?
C23 C22 C21 118.6(6) . . ?
F15 C21 C20 121.0(5) . . ?
F15 C21 C22 119.0(5) . . ?
C20 C21 C22 120.0(5) . . ?
F14 C20 C21 113.5(5) . . ?
F14 C20 C19 121.6(5) . . ?
C21 C20 C19 124.8(6) . . ?
C20 C19 C24 113.1(5) . . ?
C20 C19 B1 128.0(5) . . ?
C24 C19 B1 118.9(5) . . ?
F18 C24 C23 116.3(5) . . ?
F18 C24 C19 119.6(5) . . ?
C23 C24 C19 124.1(6) . . ?
F17 C23 C22 119.6(6) . . ?
F17 C23 C24 121.0(6) . . ?
C22 C23 C24 119.3(6) . . ?
F27 C35 C34 119.5(6) . . ?
F27 C35 C36 120.7(6) . . ?
C34 C35 C36 119.8(6) . . ?
F28 C36 C35 116.3(5) . . ?
F28 C36 C31 119.1(5) . . ?
C35 C36 C31 124.5(6) . . ?
F20 C27 C28 118.9(6) . . ?
F20 C27 C26 121.4(6) . . ?
C28 C27 C26 119.7(6) . . ?
F19 C26 C27 114.2(5) . . ?
F19 C26 C25 120.5(5) . . ?
C27 C26 C25 125.3(6) . . ?
C42 C37 C38 113.3(5) . . ?
C42 C37 B1 127.6(5) . . ?
C38 C37 B1 119.1(5) . . ?
F29 C38 C39 116.4(5) . . ?
F29 C38 C37 119.2(5) . . ?
C39 C38 C37 124.3(5) . . ?
F30 C39 C40 119.7(5) . . ?
F30 C39 C38 121.3(5) . . ?
C40 C39 C38 119.0(5) . . ?
F31 C40 C39 120.0(6) . . ?
F31 C40 C41 120.2(6) . . ?
C39 C40 C41 119.9(5) . . ?
F32 C41 C42 121.5(6) . . ?
F32 C41 C40 119.6(6) . . ?
C42 C41 C40 118.9(5) . . ?
F33 C42 C41 114.1(5) . . ?
F33 C42 C37 121.4(5) . . ?
C41 C42 C37 124.6(6) . . ?
C31 B1 C37 112.2(5) . . ?
C31 B1 C25 113.3(5) . . ?
C37 B1 C25 104.5(5) . . ?
C31 B1 C19 103.2(5) . . ?
C37 B1 C19 111.5(5) . . ?
C25 B1 C19 112.5(5) . . ?
C8 C7 C12 117.8(6) . . ?
C8 C7 P1 118.7(5) . . ?
C12 C7 P1 123.4(5) . . ?
F6 C9 C10 121.5(6) . . ?
F6 C9 C8 117.4(6) . . ?
C10 C9 C8 121.1(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F11 C17 C18 F12 1.5(9) . . . . ?
C16 C17 C18 F12 -178.1(5) . . . . ?
F11 C17 C18 C13 179.3(5) . . . . ?
C16 C17 C18 C13 -0.3(9) . . . . ?
F12 C18 C13 C14 177.6(6) . . . . ?
C17 C18 C13 C14 -0.2(9) . . . . ?
F12 C18 C13 P1 4.0(8) . . . . ?
C17 C18 C13 P1 -173.8(5) . . . . ?
F13 P1 C13 C14 -159.2(5) . . . . ?
C1 P1 C13 C14 -45.5(6) . . . . ?
C7 P1 C13 C14 84.2(6) . . . . ?
F13 P1 C13 C18 14.3(6) . . . . ?
C1 P1 C13 C18 127.9(5) . . . . ?
C7 P1 C13 C18 -102.4(6) . . . . ?
F13 P1 C1 C2 48.0(6) . . . . ?
C7 P1 C1 C2 162.6(5) . . . . ?
C13 P1 C1 C2 -65.7(6) . . . . ?
F13 P1 C1 C6 -133.3(6) . . . . ?
C7 P1 C1 C6 -18.8(7) . . . . ?
C13 P1 C1 C6 112.9(6) . . . . ?
C6 C1 C2 F1 -177.2(6) . . . . ?
P1 C1 C2 F1 1.5(8) . . . . ?
C6 C1 C2 C3 2.8(10) . . . . ?
P1 C1 C2 C3 -178.4(5) . . . . ?
F1 C2 C3 F2 -3.0(10) . . . . ?
C1 C2 C3 F2 176.9(6) . . . . ?
F1 C2 C3 C4 177.7(6) . . . . ?
C1 C2 C3 C4 -2.3(10) . . . . ?
F3 C5 C4 C3 178.0(6) . . . . ?
C6 C5 C4 C3 1.1(10) . . . . ?
F2 C3 C4 C5 -178.9(6) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
F11 C17 C16 C15 -179.3(5) . . . . ?
C18 C17 C16 C15 0.2(9) . . . . ?
C17 C16 C15 C14 0.2(9) . . . . ?
C17 C16 C15 F10 -179.2(6) . . . . ?
F10 C15 C14 F9 -0.3(9) . . . . ?
C16 C15 C14 F9 -179.7(6) . . . . ?
F10 C15 C14 C13 178.7(6) . . . . ?
C16 C15 C14 C13 -0.7(10) . . . . ?
C18 C13 C14 F9 179.7(5) . . . . ?
P1 C13 C14 F9 -6.6(8) . . . . ?
C18 C13 C14 C15 0.7(9) . . . . ?
P1 C13 C14 C15 174.4(5) . . . . ?
F8 C12 C11 F7 -3.7(9) . . . . ?
C7 C12 C11 F7 177.6(5) . . . . ?
F8 C12 C11 C10 179.6(6) . . . . ?
C7 C12 C11 C10 0.9(9) . . . . ?
F7 C11 C10 C9 -176.8(6) . . . . ?
C12 C11 C10 C9 -0.2(10) . . . . ?
F3 C5 C6 F4 1.3(9) . . . . ?
C4 C5 C6 F4 178.2(6) . . . . ?
F3 C5 C6 C1 -177.5(6) . . . . ?
C4 C5 C6 C1 -0.5(10) . . . . ?
C2 C1 C6 F4 179.9(6) . . . . ?
P1 C1 C6 F4 1.2(10) . . . . ?
C2 C1 C6 C5 -1.4(10) . . . . ?
P1 C1 C6 C5 180.0(5) . . . . ?
F26 C34 C33 F25 -0.2(9) . . . . ?
C35 C34 C33 F25 179.8(5) . . . . ?
F26 C34 C33 C32 179.9(5) . . . . ?
C35 C34 C33 C32 -0.1(9) . . . . ?
F25 C33 C32 F24 -3.0(8) . . . . ?
C34 C33 C32 F24 176.9(5) . . . . ?
F25 C33 C32 C31 176.9(6) . . . . ?
C34 C33 C32 C31 -3.2(10) . . . . ?
F24 C32 C31 C36 -175.2(5) . . . . ?
C33 C32 C31 C36 4.9(9) . . . . ?
F24 C32 C31 B1 2.3(9) . . . . ?
C33 C32 C31 B1 -177.6(6) . . . . ?
C26 C25 C30 F23 -179.2(5) . . . . ?
B1 C25 C30 F23 -3.0(8) . . . . ?
C26 C25 C30 C29 4.4(9) . . . . ?
B1 C25 C30 C29 -179.4(6) . . . . ?
F23 C30 C29 F22 0.7(9) . . . . ?
C25 C30 C29 F22 177.1(5) . . . . ?
F23 C30 C29 C28 -179.8(5) . . . . ?
C25 C30 C29 C28 -3.3(10) . . . . ?
F22 C29 C28 F21 0.4(9) . . . . ?
C30 C29 C28 F21 -179.1(5) . . . . ?
F22 C29 C28 C27 -179.4(6) . . . . ?
C30 C29 C28 C27 1.1(9) . . . . ?
F16 C22 C21 F15 -0.9(9) . . . . ?
C23 C22 C21 F15 177.6(5) . . . . ?
F16 C22 C21 C20 179.3(5) . . . . ?
C23 C22 C21 C20 -2.3(9) . . . . ?
F15 C21 C20 F14 -3.9(8) . . . . ?
C22 C21 C20 F14 175.9(5) . . . . ?
F15 C21 C20 C19 179.4(5) . . . . ?
C22 C21 C20 C19 -0.8(10) . . . . ?
F14 C20 C19 C24 -174.2(5) . . . . ?
C21 C20 C19 C24 2.3(9) . . . . ?
F14 C20 C19 B1 2.9(9) . . . . ?
C21 C20 C19 B1 179.4(6) . . . . ?
C20 C19 C24 F18 179.1(5) . . . . ?
B1 C19 C24 F18 1.7(8) . . . . ?
C20 C19 C24 C23 -1.0(9) . . . . ?
B1 C19 C24 C23 -178.3(6) . . . . ?
F16 C22 C23 F17 1.3(9) . . . . ?
C21 C22 C23 F17 -177.1(6) . . . . ?
F16 C22 C23 C24 -178.1(5) . . . . ?
C21 C22 C23 C24 3.5(9) . . . . ?
F18 C24 C23 F17 -1.3(8) . . . . ?
C19 C24 C23 F17 178.7(5) . . . . ?
F18 C24 C23 C22 178.0(5) . . . . ?
C19 C24 C23 C22 -1.9(9) . . . . ?
F26 C34 C35 F27 -0.6(9) . . . . ?
C33 C34 C35 F27 179.3(5) . . . . ?
F26 C34 C35 C36 -179.0(5) . . . . ?
C33 C34 C35 C36 0.9(9) . . . . ?
F27 C35 C36 F28 -0.4(8) . . . . ?
C34 C35 C36 F28 177.9(5) . . . . ?
F27 C35 C36 C31 -177.1(5) . . . . ?
C34 C35 C36 C31 1.2(9) . . . . ?
C32 C31 C36 F28 179.5(5) . . . . ?
B1 C31 C36 F28 1.8(8) . . . . ?
C32 C31 C36 C35 -3.9(8) . . . . ?
B1 C31 C36 C35 178.4(5) . . . . ?
F21 C28 C27 F20 1.4(9) . . . . ?
C29 C28 C27 F20 -178.8(6) . . . . ?
F21 C28 C27 C26 179.8(5) . . . . ?
C29 C28 C27 C26 -0.4(10) . . . . ?
F20 C27 C26 F19 1.1(9) . . . . ?
C28 C27 C26 F19 -177.2(5) . . . . ?
F20 C27 C26 C25 -179.7(6) . . . . ?
C28 C27 C26 C25 1.9(10) . . . . ?
C30 C25 C26 F19 175.4(5) . . . . ?
B1 C25 C26 F19 -0.3(9) . . . . ?
C30 C25 C26 C27 -3.7(9) . . . . ?
B1 C25 C26 C27 -179.4(6) . . . . ?
C42 C37 C38 F29 -179.0(5) . . . . ?
B1 C37 C38 F29 1.6(8) . . . . ?
C42 C37 C38 C39 3.7(9) . . . . ?
B1 C37 C38 C39 -175.7(6) . . . . ?
F29 C38 C39 F30 -0.9(8) . . . . ?
C37 C38 C39 F30 176.4(5) . . . . ?
F29 C38 C39 C40 -178.3(5) . . . . ?
C37 C38 C39 C40 -0.9(9) . . . . ?
F30 C39 C40 F31 2.4(9) . . . . ?
C38 C39 C40 F31 179.8(5) . . . . ?
F30 C39 C40 C41 -178.4(5) . . . . ?
C38 C39 C40 C41 -0.9(9) . . . . ?
F31 C40 C41 F32 0.3(9) . . . . ?
C39 C40 C41 F32 -179.0(6) . . . . ?
F31 C40 C41 C42 179.0(5) . . . . ?
C39 C40 C41 C42 -0.3(9) . . . . ?
F32 C41 C42 F33 2.6(8) . . . . ?
C40 C41 C42 F33 -176.1(5) . . . . ?
F32 C41 C42 C37 -177.7(6) . . . . ?
C40 C41 C42 C37 3.6(10) . . . . ?
C38 C37 C42 F33 174.6(5) . . . . ?
B1 C37 C42 F33 -6.1(10) . . . . ?
C38 C37 C42 C41 -5.1(9) . . . . ?
B1 C37 C42 C41 174.3(6) . . . . ?
C32 C31 B1 C37 122.7(7) . . . . ?
C36 C31 B1 C37 -60.1(7) . . . . ?
C32 C31 B1 C25 4.7(8) . . . . ?
C36 C31 B1 C25 -178.1(5) . . . . ?
C32 C31 B1 C19 -117.2(6) . . . . ?
C36 C31 B1 C19 60.0(6) . . . . ?
C42 C37 B1 C31 -5.3(9) . . . . ?
C38 C37 B1 C31 174.0(5) . . . . ?
C42 C37 B1 C25 117.8(7) . . . . ?
C38 C37 B1 C25 -62.9(7) . . . . ?
C42 C37 B1 C19 -120.5(7) . . . . ?
C38 C37 B1 C19 58.8(7) . . . . ?
C26 C25 B1 C31 -122.5(6) . . . . ?
C30 C25 B1 C31 62.0(7) . . . . ?
C26 C25 B1 C37 115.1(6) . . . . ?
C30 C25 B1 C37 -60.4(7) . . . . ?
C26 C25 B1 C19 -5.9(9) . . . . ?
C30 C25 B1 C19 178.6(5) . . . . ?
C20 C19 B1 C31 -115.9(6) . . . . ?
C24 C19 B1 C31 61.0(7) . . . . ?
C20 C19 B1 C37 4.7(9) . . . . ?
C24 C19 B1 C37 -178.3(5) . . . . ?
C20 C19 B1 C25 121.7(6) . . . . ?
C24 C19 B1 C25 -61.4(7) . . . . ?
F5 C8 C7 C12 -177.0(6) . . . . ?
C9 C8 C7 C12 3.5(9) . . . . ?
F5 C8 C7 P1 0.5(8) . . . . ?
C9 C8 C7 P1 -179.0(5) . . . . ?
F8 C12 C7 C8 178.8(5) . . . . ?
C11 C12 C7 C8 -2.5(9) . . . . ?
F8 C12 C7 P1 1.4(8) . . . . ?
C11 C12 C7 P1 -179.9(5) . . . . ?
F13 P1 C7 C8 38.2(6) . . . . ?
C1 P1 C7 C8 -76.8(6) . . . . ?
C13 P1 C7 C8 155.3(5) . . . . ?
F13 P1 C7 C12 -144.5(5) . . . . ?
C1 P1 C7 C12 100.6(6) . . . . ?
C13 P1 C7 C12 -27.4(7) . . . . ?
C11 C10 C9 F6 -179.8(6) . . . . ?
C11 C10 C9 C8 1.1(10) . . . . ?
F5 C8 C9 F6 -1.4(9) . . . . ?
C7 C8 C9 F6 178.0(6) . . . . ?
F5 C8 C9 C10 177.7(6) . . . . ?
C7 C8 C9 C10 -2.9(10) . . . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.100

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

data_CBC031_0m
_database_code_depnum_ccdc_archive 'CCDC 1043994'
_audit_update_record             
;
2015-02-27 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H10 B F26 P'
_chemical_formula_weight         1050.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   24.1133(10)
_cell_length_b                   10.8799(4)
_cell_length_c                   16.1215(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.995(2)
_cell_angle_gamma                90
_cell_volume                     3768.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.238
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7170
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28536
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8536
_reflns_number_gt                7465
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+2.1756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3199 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.05(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8536
_refine_ls_number_parameters     631
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.75942(4) 0.32621(9) 0.87175(7) 0.0311(2) Uani 1 1 d . . . . .
F1 F 1.00804(14) 0.3103(3) 1.19552(19) 0.0609(8) Uani 1 1 d . . . . .
F2 F 0.71474(12) 0.3465(2) 0.9146(2) 0.0495(7) Uani 1 1 d . . . . .
F3 F 0.79384(14) 0.2305(3) 1.0655(2) 0.0536(7) Uani 1 1 d . . . . .
F4 F 0.90689(18) 0.2293(3) 1.21378(19) 0.0700(10) Uani 1 1 d . . . . .
F5 F 0.88346(11) 0.3775(2) 0.87909(16) 0.0432(6) Uani 1 1 d . . . . .
F6 F 0.99554(11) 0.3843(2) 1.02865(19) 0.0479(6) Uani 1 1 d . . . . .
F7 F 0.76750(11) -0.2538(3) 1.07858(18) 0.0440(6) Uani 1 1 d . . . . .
F8 F 0.99123(13) 0.2629(2) 0.81514(19) 0.0479(6) Uani 1 1 d . . . . .
F9 F 1.06984(13) -0.4918(2) 0.83756(19) 0.0453(6) Uani 1 1 d . . . . .
F10 F 1.11801(10) -0.1818(2) 1.06058(16) 0.0359(5) Uani 1 1 d . . . . .
F11 F 0.85660(11) -0.4294(2) 1.11869(17) 0.0422(6) Uani 1 1 d . . . . .
F12 F 0.78386(11) -0.0273(2) 1.01922(18) 0.0420(6) Uani 1 1 d . . . . .
F13 F 0.88536(10) 0.02446(19) 1.00391(15) 0.0306(5) Uani 1 1 d . . . . .
F14 F 0.96062(10) -0.3790(2) 1.10605(15) 0.0329(5) Uani 1 1 d . . . . .
F15 F 1.07730(12) 0.0874(2) 1.34714(16) 0.0420(6) Uani 1 1 d . . . . .
F16 F 1.16984(11) -0.2980(2) 1.36003(16) 0.0427(6) Uani 1 1 d . . . . .
F17 F 1.09479(11) -0.3346(2) 1.18120(16) 0.0350(5) Uani 1 1 d . . . . .
F18 F 1.16437(11) -0.0847(3) 1.44573(15) 0.0445(6) Uani 1 1 d . . . . .
F19 F 0.99973(10) 0.0510(2) 1.16779(14) 0.0328(5) Uani 1 1 d . . . . .
F20 F 0.90381(10) -0.0973(2) 0.86294(14) 0.0310(5) Uani 1 1 d . . . . .
F21 F 0.90112(11) 0.0851(3) 0.75237(15) 0.0455(6) Uani 1 1 d . . . . .
F22 F 1.08504(12) 0.2481(2) 0.99252(18) 0.0415(6) Uani 1 1 d . . . . .
F23 F 1.09036(10) 0.0657(2) 1.10300(15) 0.0353(5) Uani 1 1 d . . . . .
F24 F 0.91446(9) -0.3483(2) 0.91000(15) 0.0332(5) Uani 1 1 d . . . . .
F25 F 0.94936(12) -0.4882(2) 0.80818(18) 0.0437(6) Uani 1 1 d . . . . .
F26 F 1.15377(11) -0.3361(2) 0.96626(18) 0.0442(6) Uani 1 1 d . . . . .
C1 C 0.6977(2) 0.0062(4) 0.6752(4) 0.0582(14) Uani 1 1 d . . . . .
H1 H 0.6845 -0.0575 0.6299 0.070 Uiso 1 1 calc R U . . .
C2 C 0.7609(2) 0.0225(4) 0.7325(3) 0.0468(11) Uani 1 1 d . . . . .
H4 H 0.7907 -0.0306 0.7279 0.056 Uiso 1 1 calc R U . . .
C3 C 0.77951(18) 0.1170(4) 0.7962(3) 0.0363(9) Uani 1 1 d . . . . .
H5 H 0.8225 0.1286 0.8369 0.044 Uiso 1 1 calc R U . . .
C4 C 0.73565(17) 0.1954(3) 0.8008(3) 0.0345(9) Uani 1 1 d . . . . .
C5 C 0.83475(17) 0.3110(3) 0.9686(3) 0.0291(8) Uani 1 1 d . . . . .
C6 C 0.88782(18) 0.3459(4) 0.9614(3) 0.0323(8) Uani 1 1 d . . . . .
C7 C 0.94514(19) 0.3464(4) 1.0372(3) 0.0350(9) Uani 1 1 d . . . . .
C8 C 0.9514(2) 0.3090(4) 1.1217(3) 0.0405(10) Uani 1 1 d . . . . .
C9 C 0.6537(2) 0.0806(4) 0.6824(5) 0.074(2) Uani 1 1 d . . . . .
H3 H 0.6107 0.0651 0.6442 0.088 Uiso 1 1 calc R U . . .
C10 C 0.6716(2) 0.1774(4) 0.7446(4) 0.0609(16) Uani 1 1 d . . . . .
H2 H 0.6417 0.2300 0.7493 0.073 Uiso 1 1 calc R U . . .
C11 C 0.75608(16) 0.4605(3) 0.8093(3) 0.0281(8) Uani 1 1 d . . . . .
C12 C 0.77151(18) 0.5721(4) 0.8576(3) 0.0334(8) Uani 1 1 d . . . . .
H10 H 0.7820 0.5743 0.9220 0.040 Uiso 1 1 calc R U . . .
C13 C 0.77148(18) 0.6787(4) 0.8117(3) 0.0346(9) Uani 1 1 d . . . . .
H9 H 0.7820 0.7548 0.8441 0.041 Uiso 1 1 calc R U . . .
C14 C 0.75589(19) 0.6740(4) 0.7176(3) 0.0354(9) Uani 1 1 d . . . . .
H6 H 0.7554 0.7476 0.6856 0.043 Uiso 1 1 calc R U . . .
C15 C 0.74111(19) 0.5639(4) 0.6699(3) 0.0385(9) Uani 1 1 d . . . . .
H8 H 0.7309 0.5623 0.6056 0.046 Uiso 1 1 calc R U . . .
C16 C 0.74113(18) 0.4567(4) 0.7149(3) 0.0350(9) Uani 1 1 d . . . . .
H7 H 0.7311 0.3808 0.6822 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8425(2) 0.2695(3) 1.0549(3) 0.0365(9) Uani 1 1 d . . . . .
C18 C 0.9010(3) 0.2691(4) 1.1320(3) 0.0447(11) Uani 1 1 d . . . . .
C19 C 0.81885(17) -0.2289(4) 1.0689(3) 0.0300(8) Uani 1 1 d . . . . .
C20 C 0.86494(17) -0.3162(3) 1.0913(2) 0.0286(7) Uani 1 1 d . . . . .
C21 C 0.91775(16) -0.2887(3) 1.0828(2) 0.0250(7) Uani 1 1 d . . . . .
C22 C 0.92856(15) -0.1764(3) 1.0510(2) 0.0223(7) Uani 1 1 d . . . . .
C23 C 0.99613(16) -0.0265(3) 0.9907(2) 0.0237(7) Uani 1 1 d . . . . .
C24 C 1.04122(16) 0.0658(3) 1.0178(2) 0.0272(7) Uani 1 1 d . . . . .
C25 C 1.03976(18) 0.1630(3) 0.9609(3) 0.0296(8) Uani 1 1 d . . . . .
C26 C 0.99283(19) 0.1701(3) 0.8717(3) 0.0328(8) Uani 1 1 d . . . . .
C27 C 1.05247(19) -0.4180(3) 0.8880(3) 0.0329(8) Uani 1 1 d . . . . .
C28 C 1.09414(17) -0.3391(4) 0.9528(3) 0.0306(8) Uani 1 1 d . . . . .
C29 C 1.07498(16) -0.2612(3) 1.0021(2) 0.0262(7) Uani 1 1 d . . . . .
C30 C 1.01479(16) -0.2589(3) 0.9945(2) 0.0239(7) Uani 1 1 d . . . . .
C31 C 0.82741(16) -0.1150(4) 1.0398(2) 0.0296(8) Uani 1 1 d . . . . .
C32 C 0.88111(16) -0.0913(3) 1.0316(2) 0.0252(7) Uani 1 1 d . . . . .
C33 C 1.04515(15) -0.1402(3) 1.1625(2) 0.0237(7) Uani 1 1 d . . . . .
C34 C 1.04232(16) -0.0378(3) 1.2118(2) 0.0263(7) Uani 1 1 d . . . . .
C35 C 1.08160(17) -0.0165(4) 1.3049(3) 0.0300(8) Uani 1 1 d . . . . .
C36 C 1.12538(17) -0.1042(4) 1.3550(2) 0.0335(9) Uani 1 1 d . . . . .
C37 C 1.12814(16) -0.2108(4) 1.3114(3) 0.0301(8) Uani 1 1 d . . . . .
C38 C 1.08825(16) -0.2269(3) 1.2175(2) 0.0276(7) Uani 1 1 d . . . . .
C39 C 0.95021(16) -0.0134(3) 0.8991(2) 0.0257(7) Uani 1 1 d . . . . .
C40 C 0.94765(18) 0.0808(4) 0.8402(3) 0.0324(8) Uani 1 1 d . . . . .
C41 C 0.97496(16) -0.3407(3) 0.9284(2) 0.0250(7) Uani 1 1 d . . . . .
C42 C 0.99193(18) -0.4173(3) 0.8753(3) 0.0304(8) Uani 1 1 d . . . . .
B1 B 0.99621(18) -0.1510(4) 1.0505(3) 0.0234(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F2 1.537(3) . ?
P1 C4 1.751(4) . ?
P1 C11 1.755(4) . ?
P1 C5 1.786(4) . ?
F1 C8 1.344(5) . ?
F3 C17 1.330(5) . ?
F4 C18 1.333(5) . ?
F5 C6 1.328(5) . ?
F6 C7 1.349(5) . ?
F7 C19 1.344(4) . ?
F8 C26 1.349(4) . ?
F9 C27 1.338(4) . ?
F10 C29 1.351(4) . ?
F11 C20 1.354(4) . ?
F12 C31 1.344(4) . ?
F13 C32 1.355(4) . ?
F14 C21 1.349(4) . ?
F15 C35 1.347(5) . ?
F16 C37 1.345(4) . ?
F17 C38 1.350(4) . ?
F18 C36 1.349(4) . ?
F19 C34 1.352(4) . ?
F20 C39 1.354(4) . ?
F21 C40 1.350(4) . ?
F22 C25 1.343(4) . ?
F23 C24 1.346(4) . ?
F24 C41 1.353(4) . ?
F25 C42 1.345(4) . ?
F26 C28 1.354(4) . ?
C1 C9 1.382(9) . ?
C1 C2 1.389(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(6) . ?
C2 H4 0.9500 . ?
C3 C4 1.387(6) . ?
C3 H5 0.9500 . ?
C4 C10 1.405(6) . ?
C5 C6 1.390(6) . ?
C5 C17 1.391(6) . ?
C6 C7 1.368(6) . ?
C7 C8 1.363(6) . ?
C8 C18 1.369(7) . ?
C9 C10 1.382(8) . ?
C9 H3 0.9500 . ?
C10 H2 0.9500 . ?
C11 C16 1.397(5) . ?
C11 C12 1.398(5) . ?
C12 C13 1.376(6) . ?
C12 H10 0.9500 . ?
C13 C14 1.388(6) . ?
C13 H9 0.9500 . ?
C14 C15 1.381(6) . ?
C14 H6 0.9500 . ?
C15 C16 1.374(6) . ?
C15 H8 0.9500 . ?
C16 H7 0.9500 . ?
C17 C18 1.394(7) . ?
C19 C31 1.373(6) . ?
C19 C20 1.380(6) . ?
C20 C21 1.374(5) . ?
C21 C22 1.395(5) . ?
C22 C32 1.393(5) . ?
C22 B1 1.659(5) . ?
C23 C39 1.393(5) . ?
C23 C24 1.396(5) . ?
C23 B1 1.662(5) . ?
C24 C25 1.391(5) . ?
C25 C26 1.370(6) . ?
C26 C40 1.373(6) . ?
C27 C28 1.373(6) . ?
C27 C42 1.379(6) . ?
C28 C29 1.377(5) . ?
C29 C30 1.400(5) . ?
C30 C41 1.386(5) . ?
C30 B1 1.662(5) . ?
C31 C32 1.385(5) . ?
C33 C38 1.386(5) . ?
C33 C34 1.388(5) . ?
C33 B1 1.653(5) . ?
C34 C35 1.383(5) . ?
C35 C36 1.379(6) . ?
C36 C37 1.373(6) . ?
C37 C38 1.388(5) . ?
C39 C40 1.380(5) . ?
C41 C42 1.384(5) . ?

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
F2 P1 C4 108.76(19) . . ?
F2 P1 C11 106.22(16) . . ?
C4 P1 C11 112.70(19) . . ?
F2 P1 C5 105.21(18) . . ?
C4 P1 C5 113.39(18) . . ?
C11 P1 C5 110.03(17) . . ?
C9 C1 C2 121.5(5) . . ?
C9 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H4 120.7 . . ?
C1 C2 H4 120.7 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H5 120.0 . . ?
C4 C3 H5 120.0 . . ?
C3 C4 C10 121.4(4) . . ?
C3 C4 P1 120.2(3) . . ?
C10 C4 P1 118.2(3) . . ?
C6 C5 C17 117.5(4) . . ?
C6 C5 P1 120.7(3) . . ?
C17 C5 P1 121.7(3) . . ?
F5 C6 C7 118.8(4) . . ?
F5 C6 C5 119.8(3) . . ?
C7 C6 C5 121.4(4) . . ?
F6 C7 C8 119.8(4) . . ?
F6 C7 C6 120.1(4) . . ?
C8 C7 C6 120.1(4) . . ?
F1 C8 C7 119.2(4) . . ?
F1 C8 C18 119.9(4) . . ?
C7 C8 C18 120.9(4) . . ?
C1 C9 C10 120.5(4) . . ?
C1 C9 H3 119.7 . . ?
C10 C9 H3 119.7 . . ?
C9 C10 C4 117.7(5) . . ?
C9 C10 H2 121.1 . . ?
C4 C10 H2 121.1 . . ?
C16 C11 C12 120.3(3) . . ?
C16 C11 P1 121.5(3) . . ?
C12 C11 P1 118.2(3) . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H10 120.1 . . ?
C11 C12 H10 120.1 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H9 120.3 . . ?
C14 C13 H9 120.3 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H6 119.5 . . ?
C13 C14 H6 119.5 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H8 119.9 . . ?
C14 C15 H8 119.9 . . ?
C15 C16 C11 119.2(4) . . ?
C15 C16 H7 120.4 . . ?
C11 C16 H7 120.4 . . ?
F3 C17 C5 120.4(4) . . ?
F3 C17 C18 118.6(4) . . ?
C5 C17 C18 121.0(4) . . ?
F4 C18 C8 121.4(4) . . ?
F4 C18 C17 119.6(5) . . ?
C8 C18 C17 119.1(4) . . ?
F7 C19 C31 120.7(4) . . ?
F7 C19 C20 120.4(4) . . ?
C31 C19 C20 118.9(3) . . ?
F11 C20 C21 120.8(3) . . ?
F11 C20 C19 119.4(3) . . ?
C21 C20 C19 119.8(3) . . ?
F14 C21 C20 116.2(3) . . ?
F14 C21 C22 119.5(3) . . ?
C20 C21 C22 124.3(3) . . ?
C32 C22 C21 113.2(3) . . ?
C32 C22 B1 126.7(3) . . ?
C21 C22 B1 119.8(3) . . ?
C39 C23 C24 113.0(3) . . ?
C39 C23 B1 119.2(3) . . ?
C24 C23 B1 127.5(3) . . ?
F23 C24 C25 114.9(3) . . ?
F23 C24 C23 121.3(3) . . ?
C25 C24 C23 123.9(3) . . ?
F22 C25 C26 120.1(3) . . ?
F22 C25 C24 120.1(3) . . ?
C26 C25 C24 119.8(4) . . ?
F8 C26 C25 120.5(4) . . ?
F8 C26 C40 120.3(4) . . ?
C25 C26 C40 119.1(3) . . ?
F9 C27 C28 121.0(4) . . ?
F9 C27 C42 121.0(4) . . ?
C28 C27 C42 118.0(3) . . ?
F26 C28 C27 119.6(3) . . ?
F26 C28 C29 120.2(4) . . ?
C27 C28 C29 120.2(3) . . ?
F10 C29 C28 116.4(3) . . ?
F10 C29 C30 119.2(3) . . ?
C28 C29 C30 124.5(3) . . ?
C41 C30 C29 112.7(3) . . ?
C41 C30 B1 127.4(3) . . ?
C29 C30 B1 119.3(3) . . ?
F12 C31 C19 120.2(3) . . ?
F12 C31 C32 120.2(3) . . ?
C19 C31 C32 119.5(3) . . ?
F13 C32 C31 114.7(3) . . ?
F13 C32 C22 121.0(3) . . ?
C31 C32 C22 124.3(3) . . ?
C38 C33 C34 113.4(3) . . ?
C38 C33 B1 127.4(3) . . ?
C34 C33 B1 119.1(3) . . ?
F19 C34 C35 115.6(3) . . ?
F19 C34 C33 119.7(3) . . ?
C35 C34 C33 124.6(3) . . ?
F15 C35 C36 119.9(3) . . ?
F15 C35 C34 121.1(3) . . ?
C36 C35 C34 119.0(4) . . ?
F18 C36 C37 121.0(4) . . ?
F18 C36 C35 119.8(4) . . ?
C37 C36 C35 119.1(3) . . ?
F16 C37 C36 119.6(3) . . ?
F16 C37 C38 120.7(4) . . ?
C36 C37 C38 119.6(3) . . ?
F17 C38 C33 121.0(3) . . ?
F17 C38 C37 115.0(3) . . ?
C33 C38 C37 124.0(4) . . ?
F20 C39 C40 115.8(3) . . ?
F20 C39 C23 119.5(3) . . ?
C40 C39 C23 124.8(3) . . ?
F21 C40 C26 120.3(3) . . ?
F21 C40 C39 120.2(4) . . ?
C26 C40 C39 119.4(3) . . ?
F24 C41 C42 114.8(3) . . ?
F24 C41 C30 120.7(3) . . ?
C42 C41 C30 124.5(3) . . ?
F25 C42 C27 119.1(3) . . ?
F25 C42 C41 120.7(3) . . ?
C27 C42 C41 120.1(3) . . ?
C33 B1 C22 102.8(3) . . ?
C33 B1 C30 114.1(3) . . ?
C22 B1 C30 113.1(3) . . ?
C33 B1 C23 112.8(3) . . ?
C22 B1 C23 113.4(3) . . ?
C30 B1 C23 101.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C3 -1.6(8) . . . . ?
C1 C2 C3 C4 -1.3(7) . . . . ?
C2 C3 C4 C10 3.0(7) . . . . ?
C2 C3 C4 P1 -172.5(4) . . . . ?
F2 P1 C4 C3 -143.5(3) . . . . ?
C11 P1 C4 C3 99.0(4) . . . . ?
C5 P1 C4 C3 -26.9(4) . . . . ?
F2 P1 C4 C10 40.8(4) . . . . ?
C11 P1 C4 C10 -76.7(4) . . . . ?
C5 P1 C4 C10 157.5(4) . . . . ?
F2 P1 C5 C6 -150.9(3) . . . . ?
C4 P1 C5 C6 90.4(4) . . . . ?
C11 P1 C5 C6 -36.9(4) . . . . ?
F2 P1 C5 C17 26.1(4) . . . . ?
C4 P1 C5 C17 -92.7(4) . . . . ?
C11 P1 C5 C17 140.1(3) . . . . ?
C17 C5 C6 F5 175.1(3) . . . . ?
P1 C5 C6 F5 -7.8(5) . . . . ?
C17 C5 C6 C7 -3.7(6) . . . . ?
P1 C5 C6 C7 173.4(3) . . . . ?
F5 C6 C7 F6 3.2(6) . . . . ?
C5 C6 C7 F6 -177.9(3) . . . . ?
F5 C6 C7 C8 -177.1(4) . . . . ?
C5 C6 C7 C8 1.8(6) . . . . ?
F6 C7 C8 F1 -0.2(6) . . . . ?
C6 C7 C8 F1 -179.9(4) . . . . ?
F6 C7 C8 C18 -179.4(4) . . . . ?
C6 C7 C8 C18 0.8(6) . . . . ?
C2 C1 C9 C10 2.9(10) . . . . ?
C1 C9 C10 C4 -1.2(9) . . . . ?
C3 C4 C10 C9 -1.7(8) . . . . ?
P1 C4 C10 C9 173.8(5) . . . . ?
F2 P1 C11 C16 -124.3(3) . . . . ?
C4 P1 C11 C16 -5.3(4) . . . . ?
C5 P1 C11 C16 122.3(3) . . . . ?
F2 P1 C11 C12 58.4(3) . . . . ?
C4 P1 C11 C12 177.4(3) . . . . ?
C5 P1 C11 C12 -54.9(3) . . . . ?
C16 C11 C12 C13 0.5(6) . . . . ?
P1 C11 C12 C13 177.8(3) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
C14 C15 C16 C11 0.2(6) . . . . ?
C12 C11 C16 C15 -0.7(6) . . . . ?
P1 C11 C16 C15 -177.9(3) . . . . ?
C6 C5 C17 F3 -177.5(4) . . . . ?
P1 C5 C17 F3 5.4(5) . . . . ?
C6 C5 C17 C18 3.1(6) . . . . ?
P1 C5 C17 C18 -173.9(3) . . . . ?
F1 C8 C18 F4 -1.1(6) . . . . ?
C7 C8 C18 F4 178.2(4) . . . . ?
F1 C8 C18 C17 179.4(4) . . . . ?
C7 C8 C18 C17 -1.4(6) . . . . ?
F3 C17 C18 F4 0.4(6) . . . . ?
C5 C17 C18 F4 179.7(4) . . . . ?
F3 C17 C18 C8 179.9(4) . . . . ?
C5 C17 C18 C8 -0.7(6) . . . . ?
F7 C19 C20 F11 3.3(5) . . . . ?
C31 C19 C20 F11 -179.0(3) . . . . ?
F7 C19 C20 C21 -178.8(3) . . . . ?
C31 C19 C20 C21 -1.0(5) . . . . ?
F11 C20 C21 F14 -2.1(5) . . . . ?
C19 C20 C21 F14 180.0(3) . . . . ?
F11 C20 C21 C22 177.0(3) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
F14 C21 C22 C32 -178.7(3) . . . . ?
C20 C21 C22 C32 2.3(5) . . . . ?
F14 C21 C22 B1 -5.1(5) . . . . ?
C20 C21 C22 B1 175.9(3) . . . . ?
C39 C23 C24 F23 -177.7(3) . . . . ?
B1 C23 C24 F23 -4.2(5) . . . . ?
C39 C23 C24 C25 1.9(5) . . . . ?
B1 C23 C24 C25 175.4(3) . . . . ?
F23 C24 C25 F22 -0.4(5) . . . . ?
C23 C24 C25 F22 179.9(3) . . . . ?
F23 C24 C25 C26 178.0(3) . . . . ?
C23 C24 C25 C26 -1.7(5) . . . . ?
F22 C25 C26 F8 -0.7(5) . . . . ?
C24 C25 C26 F8 -179.1(3) . . . . ?
F22 C25 C26 C40 178.8(3) . . . . ?
C24 C25 C26 C40 0.4(5) . . . . ?
F9 C27 C28 F26 -0.3(5) . . . . ?
C42 C27 C28 F26 -179.1(3) . . . . ?
F9 C27 C28 C29 178.0(3) . . . . ?
C42 C27 C28 C29 -0.8(5) . . . . ?
F26 C28 C29 F10 2.0(5) . . . . ?
C27 C28 C29 F10 -176.3(3) . . . . ?
F26 C28 C29 C30 -178.7(3) . . . . ?
C27 C28 C29 C30 3.0(6) . . . . ?
F10 C29 C30 C41 176.7(3) . . . . ?
C28 C29 C30 C41 -2.6(5) . . . . ?
F10 C29 C30 B1 5.2(5) . . . . ?
C28 C29 C30 B1 -174.1(3) . . . . ?
F7 C19 C31 F12 -1.0(5) . . . . ?
C20 C19 C31 F12 -178.8(3) . . . . ?
F7 C19 C31 C32 179.2(3) . . . . ?
C20 C19 C31 C32 1.5(5) . . . . ?
F12 C31 C32 F13 1.3(5) . . . . ?
C19 C31 C32 F13 -178.9(3) . . . . ?
F12 C31 C32 C22 -179.7(3) . . . . ?
C19 C31 C32 C22 0.0(5) . . . . ?
C21 C22 C32 F13 177.1(3) . . . . ?
B1 C22 C32 F13 4.0(5) . . . . ?
C21 C22 C32 C31 -1.8(5) . . . . ?
B1 C22 C32 C31 -174.9(3) . . . . ?
C38 C33 C34 F19 -176.2(3) . . . . ?
B1 C33 C34 F19 0.1(5) . . . . ?
C38 C33 C34 C35 5.3(5) . . . . ?
B1 C33 C34 C35 -178.3(3) . . . . ?
F19 C34 C35 F15 -0.8(5) . . . . ?
C33 C34 C35 F15 177.7(3) . . . . ?
F19 C34 C35 C36 178.6(3) . . . . ?
C33 C34 C35 C36 -2.9(6) . . . . ?
F15 C35 C36 F18 -1.0(5) . . . . ?
C34 C35 C36 F18 179.6(3) . . . . ?
F15 C35 C36 C37 178.5(3) . . . . ?
C34 C35 C36 C37 -1.0(5) . . . . ?
F18 C36 C37 F16 0.8(5) . . . . ?
C35 C36 C37 F16 -178.7(3) . . . . ?
F18 C36 C37 C38 -178.7(3) . . . . ?
C35 C36 C37 C38 1.9(5) . . . . ?
C34 C33 C38 F17 176.9(3) . . . . ?
B1 C33 C38 F17 0.9(6) . . . . ?
C34 C33 C38 C37 -4.3(5) . . . . ?
B1 C33 C38 C37 179.7(3) . . . . ?
F16 C37 C38 F17 0.4(5) . . . . ?
C36 C37 C38 F17 179.8(3) . . . . ?
F16 C37 C38 C33 -178.5(3) . . . . ?
C36 C37 C38 C33 0.9(6) . . . . ?
C24 C23 C39 F20 179.2(3) . . . . ?
B1 C23 C39 F20 5.1(5) . . . . ?
C24 C23 C39 C40 -1.1(5) . . . . ?
B1 C23 C39 C40 -175.2(3) . . . . ?
F8 C26 C40 F21 -0.1(5) . . . . ?
C25 C26 C40 F21 -179.6(3) . . . . ?
F8 C26 C40 C39 179.9(3) . . . . ?
C25 C26 C40 C39 0.4(5) . . . . ?
F20 C39 C40 F21 -0.3(5) . . . . ?
C23 C39 C40 F21 179.9(3) . . . . ?
F20 C39 C40 C26 179.7(3) . . . . ?
C23 C39 C40 C26 0.0(6) . . . . ?
C29 C30 C41 F24 -178.2(3) . . . . ?
B1 C30 C41 F24 -7.5(5) . . . . ?
C29 C30 C41 C42 0.2(5) . . . . ?
B1 C30 C41 C42 170.9(3) . . . . ?
F9 C27 C42 F25 -2.9(5) . . . . ?
C28 C27 C42 F25 175.9(3) . . . . ?
F9 C27 C42 C41 179.8(3) . . . . ?
C28 C27 C42 C41 -1.5(5) . . . . ?
F24 C41 C42 F25 2.9(5) . . . . ?
C30 C41 C42 F25 -175.5(3) . . . . ?
F24 C41 C42 C27 -179.7(3) . . . . ?
C30 C41 C42 C27 1.8(6) . . . . ?
C38 C33 B1 C22 105.1(4) . . . . ?
C34 C33 B1 C22 -70.7(4) . . . . ?
C38 C33 B1 C30 -17.8(5) . . . . ?
C34 C33 B1 C30 166.3(3) . . . . ?
C38 C33 B1 C23 -132.4(4) . . . . ?
C34 C33 B1 C23 51.8(4) . . . . ?
C32 C22 B1 C33 102.7(4) . . . . ?
C21 C22 B1 C33 -70.0(4) . . . . ?
C32 C22 B1 C30 -133.7(3) . . . . ?
C21 C22 B1 C30 53.6(4) . . . . ?
C32 C22 B1 C23 -19.5(5) . . . . ?
C21 C22 B1 C23 167.8(3) . . . . ?
C41 C30 B1 C33 138.0(3) . . . . ?
C29 C30 B1 C33 -51.8(4) . . . . ?
C41 C30 B1 C22 20.9(5) . . . . ?
C29 C30 B1 C22 -169.0(3) . . . . ?
C41 C30 B1 C23 -100.6(4) . . . . ?
C29 C30 B1 C23 69.5(4) . . . . ?
C39 C23 B1 C33 -169.4(3) . . . . ?
C24 C23 B1 C33 17.4(5) . . . . ?
C39 C23 B1 C22 -53.0(4) . . . . ?
C24 C23 B1 C22 133.9(3) . . . . ?
C39 C23 B1 C30 68.3(4) . . . . ?
C24 C23 B1 C30 -104.8(4) . . . . ?

_refine_diff_density_max         0.832
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.047

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

data_dw022_0m
_database_code_depnum_ccdc_archive 'CCDC 1043995'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H12 B F24 P'
_chemical_formula_weight         1014.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   23.5578(9)
_cell_length_b                   11.2980(4)
_cell_length_c                   15.6731(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.718(2)
_cell_angle_gamma                90.00
_cell_volume                     3758.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      32.31

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27001
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.25
_reflns_number_total             6712
_reflns_number_gt                6474
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0293P)²+1.3547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_number_reflns         6712
_refine_ls_number_parameters     613
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0555
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_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 0.13609(2) 0.65413(4) 0.16606(3) 0.02325(10) Uani 1 1 d . . .
C7 C 0.10855(8) 0.78164(15) 0.09539(12) 0.0240(4) Uani 1 1 d . . .
C13 C 0.21276(8) 0.66976(15) 0.25867(12) 0.0249(4) Uani 1 1 d . . .
C1 C 0.13040(8) 0.52728(15) 0.09733(12) 0.0243(4) Uani 1 1 d . . .
C2 C 0.14539(9) 0.41686(17) 0.14216(13) 0.0315(4) Uani 1 1 d . . .
H2A H 0.1555 0.4107 0.2076 0.038 Uiso 1 1 calc R . .
C9 C 0.13135(9) 0.95134(17) 0.02378(14) 0.0346(4) Uani 1 1 d . . .
H9A H 0.1604 1.0056 0.0181 0.041 Uiso 1 1 calc R . .
C6 C 0.11485(9) 0.53687(17) 0.00083(13) 0.0321(4) Uani 1 1 d . . .
H6A H 0.1042 0.6116 -0.0298 0.039 Uiso 1 1 calc R . .
C8 C 0.15192(9) 0.86018(16) 0.08859(13) 0.0295(4) Uani 1 1 d . . .
H8A H 0.1956 0.8510 0.1285 0.035 Uiso 1 1 calc R . .
C18 C 0.22174(9) 0.73310(17) 0.33975(13) 0.0315(4) Uani 1 1 d . . .
H18A H 0.1868 0.7680 0.3453 0.038 Uiso 1 1 calc R . .
C3 C 0.14553(9) 0.31736(17) 0.09177(14) 0.0342(4) Uani 1 1 d . . .
H3A H 0.1552 0.2418 0.1212 0.041 Uiso 1 1 calc R . .
C11 C 0.02346(9) 0.88902(18) -0.02457(14) 0.0370(4) Uani 1 1 d . . .
H11A H -0.0202 0.9022 -0.0621 0.044 Uiso 1 1 calc R . .
C14 C 0.26402(9) 0.62075(17) 0.24916(14) 0.0335(4) Uani 1 1 d . . .
H14A H 0.2578 0.5784 0.1934 0.040 Uiso 1 1 calc R . .
C4 C 0.13129(9) 0.33050(17) -0.00254(15) 0.0340(4) Uani 1 1 d . . .
C12 C 0.04398(9) 0.79645(18) 0.03914(13) 0.0326(4) Uani 1 1 d . . .
H12A H 0.0145 0.7433 0.0447 0.039 Uiso 1 1 calc R . .
C10 C 0.06782(9) 0.96168(16) -0.03240(13) 0.0318(4) Uani 1 1 d . . .
C17 C 0.28180(10) 0.74506(19) 0.41234(14) 0.0380(5) Uani 1 1 d . . .
H17A H 0.2886 0.7869 0.4686 0.046 Uiso 1 1 calc R . .
C16 C 0.33100(9) 0.69519(17) 0.40110(14) 0.0351(4) Uani 1 1 d . . .
C5 C 0.11510(11) 0.43682(18) -0.04961(14) 0.0396(5) Uani 1 1 d . . .
H5A H 0.1043 0.4414 -0.1154 0.048 Uiso 1 1 calc R . .
C15 C 0.32409(10) 0.63423(18) 0.32147(15) 0.0395(5) Uani 1 1 d . . .
H15A H 0.3596 0.6020 0.3161 0.047 Uiso 1 1 calc R . .
C23 C 0.31737(8) 0.92574(17) 0.12018(12) 0.0285(4) Uani 1 1 d . . .
C25 C 0.38596(8) 1.25849(15) 0.27238(11) 0.0224(3) Uani 1 1 d . . .
C39 C 0.29855(8) 1.17528(15) 0.33353(11) 0.0222(3) Uani 1 1 d . . .
C19 C 0.36802(8) 1.03316(15) 0.27092(11) 0.0215(3) Uani 1 1 d . . .
C21 C 0.40627(9) 0.84081(16) 0.24549(13) 0.0282(4) Uani 1 1 d . . .
C24 C 0.32267(8) 1.02136(15) 0.17793(12) 0.0241(4) Uani 1 1 d . . .
C44 C 0.28733(8) 1.28141(15) 0.36940(11) 0.0255(4) Uani 1 1 d . . .
C27 C 0.46442(9) 1.33584(16) 0.22315(13) 0.0288(4) Uani 1 1 d . . .
C31 C 0.41702(8) 1.14715(15) 0.44465(11) 0.0220(3) Uani 1 1 d . . .
C20 C 0.41076(8) 0.93965(15) 0.30021(12) 0.0241(4) Uani 1 1 d . . .
C33 C 0.45523(9) 1.03182(16) 0.59125(12) 0.0272(4) Uani 1 1 d . . .
C22 C 0.35898(9) 0.83357(16) 0.15465(13) 0.0300(4) Uani 1 1 d . . .
C36 C 0.46059(8) 1.23204(15) 0.49806(12) 0.0254(4) Uani 1 1 d . . .
C30 C 0.34553(8) 1.34141(15) 0.21013(12) 0.0258(4) Uani 1 1 d . . .
C40 C 0.25039(8) 1.09325(16) 0.31185(11) 0.0255(4) Uani 1 1 d . . .
C26 C 0.44577(8) 1.25938(15) 0.27483(12) 0.0243(4) Uani 1 1 d . . .
C32 C 0.41496(8) 1.04996(15) 0.49700(11) 0.0228(3) Uani 1 1 d . . .
C35 C 0.50068(8) 1.21916(17) 0.59335(12) 0.0290(4) Uani 1 1 d . . .
C34 C 0.49875(8) 1.11744(18) 0.64006(12) 0.0300(4) Uani 1 1 d . . .
C42 C 0.18650(9) 1.22153(18) 0.35512(12) 0.0313(4) Uani 1 1 d . . .
C41 C 0.19527(8) 1.11333(17) 0.32115(12) 0.0289(4) Uani 1 1 d . . .
C28 C 0.42280(10) 1.41703(16) 0.16392(13) 0.0317(4) Uani 1 1 d . . .
C29 C 0.36237(10) 1.41933(16) 0.15683(13) 0.0319(4) Uani 1 1 d . . .
C43 C 0.23322(9) 1.30530(17) 0.37934(12) 0.0301(4) Uani 1 1 d . . .
F1 F 0.09202(5) 0.63272(10) 0.21490(7) 0.0334(2) Uani 1 1 d . . .
F4 F 0.04783(6) 1.04681(11) -0.09859(9) 0.0499(3) Uani 1 1 d . . .
F2 F 0.13354(7) 0.23358(11) -0.05099(10) 0.0536(3) Uani 1 1 d . . .
F3 F 0.38987(6) 0.70694(12) 0.47175(9) 0.0520(3) Uani 1 1 d . . .
F15 F 0.37174(5) 0.96378(9) 0.45503(7) 0.0292(2) Uani 1 1 d . . .
F20 F 0.25468(5) 0.98354(9) 0.28020(7) 0.0309(2) Uani 1 1 d . . .
F14 F 0.28476(5) 1.34945(9) 0.19612(7) 0.0327(2) Uani 1 1 d . . .
F19 F 0.46621(5) 1.33517(9) 0.45890(7) 0.0338(2) Uani 1 1 d . . .
F9 F 0.27856(5) 1.10758(9) 0.13877(6) 0.0310(2) Uani 1 1 d . . .
F5 F 0.46048(5) 0.93911(9) 0.38666(7) 0.0313(2) Uani 1 1 d . . .
F16 F 0.45178(5) 0.93170(10) 0.63611(7) 0.0368(3) Uani 1 1 d . . .
F10 F 0.48924(5) 1.18050(9) 0.33047(7) 0.0309(2) Uani 1 1 d . . .
F7 F 0.35468(6) 0.73906(10) 0.09992(8) 0.0454(3) Uani 1 1 d . . .
F22 F 0.13422(5) 1.24287(12) 0.36653(8) 0.0436(3) Uani 1 1 d . . .
F24 F 0.33132(5) 1.36732(9) 0.39575(7) 0.0329(2) Uani 1 1 d . . .
F6 F 0.44838(6) 0.75202(10) 0.27959(8) 0.0402(3) Uani 1 1 d . . .
F21 F 0.15158(5) 1.02819(11) 0.30041(8) 0.0418(3) Uani 1 1 d . . .
F13 F 0.31937(6) 1.49533(10) 0.09723(9) 0.0464(3) Uani 1 1 d . . .
F18 F 0.54228(5) 1.30509(11) 0.64038(8) 0.0412(3) Uani 1 1 d . . .
F17 F 0.53804(5) 1.10195(11) 0.73221(7) 0.0427(3) Uani 1 1 d . . .
F11 F 0.52350(5) 1.33092(10) 0.22999(8) 0.0406(3) Uani 1 1 d . . .
F8 F 0.27131(5) 0.92255(11) 0.03077(7) 0.0410(3) Uani 1 1 d . . .
F23 F 0.22493(6) 1.41195(11) 0.41197(8) 0.0437(3) Uani 1 1 d . . .
F12 F 0.43974(7) 1.49214(11) 0.11269(9) 0.0478(3) Uani 1 1 d . . .
B1 B 0.36759(9) 1.15460(16) 0.33083(13) 0.0218(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 F1 1.5530(11) . ?
P1 C7 1.7605(17) . ?
P1 C1 1.7626(17) . ?
P1 C13 1.7678(17) . ?
C7 C8 1.392(3) . ?
C7 C12 1.398(3) . ?
C13 C18 1.392(3) . ?
C13 C14 1.394(3) . ?
C1 C6 1.397(2) . ?
C1 C2 1.400(3) . ?
C2 C3 1.375(3) . ?
C9 C10 1.373(3) . ?
C9 C8 1.378(3) . ?
C6 C5 1.381(3) . ?
C18 C17 1.385(3) . ?
C3 C4 1.374(3) . ?
C11 C10 1.376(3) . ?
C11 C12 1.380(3) . ?
C14 C15 1.385(3) . ?
C4 F2 1.347(2) . ?
C4 C5 1.374(3) . ?
C10 F4 1.341(2) . ?
C17 C16 1.367(3) . ?
C16 F3 1.354(2) . ?
C16 C15 1.372(3) . ?
C23 F8 1.350(2) . ?
C23 C22 1.370(3) . ?
C23 C24 1.380(2) . ?
C25 C30 1.389(2) . ?
C25 C26 1.393(2) . ?
C25 B1 1.658(2) . ?
C39 C40 1.388(2) . ?
C39 C44 1.397(2) . ?
C39 B1 1.662(2) . ?
C19 C24 1.390(2) . ?
C19 C20 1.393(2) . ?
C19 B1 1.665(2) . ?
C21 F6 1.348(2) . ?
C21 C22 1.378(3) . ?
C21 C20 1.384(2) . ?
C24 F9 1.361(2) . ?
C44 F24 1.347(2) . ?
C44 C43 1.377(3) . ?
C27 F11 1.350(2) . ?
C27 C28 1.369(3) . ?
C27 C26 1.380(2) . ?
C31 C32 1.384(2) . ?
C31 C36 1.389(2) . ?
C31 B1 1.656(2) . ?
C20 F5 1.353(2) . ?
C33 F16 1.353(2) . ?
C33 C34 1.375(3) . ?
C33 C32 1.381(2) . ?
C22 F7 1.345(2) . ?
C36 F19 1.350(2) . ?
C36 C35 1.386(2) . ?
C30 F14 1.354(2) . ?
C30 C29 1.385(3) . ?
C40 F20 1.355(2) . ?
C40 C41 1.387(3) . ?
C26 F10 1.352(2) . ?
C32 F15 1.3550(19) . ?
C35 F18 1.349(2) . ?
C35 C34 1.374(3) . ?
C34 F17 1.347(2) . ?
C42 F22 1.341(2) . ?
C42 C43 1.374(3) . ?
C42 C41 1.384(3) . ?
C41 F21 1.342(2) . ?
C28 F12 1.342(2) . ?
C28 C29 1.379(3) . ?
C29 F13 1.347(2) . ?
C43 F23 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
F1 P1 C7 107.15(7) . . ?
F1 P1 C1 106.54(7) . . ?
C7 P1 C1 111.80(8) . . ?
F1 P1 C13 105.91(7) . . ?
C7 P1 C13 113.65(8) . . ?
C1 P1 C13 111.26(8) . . ?
C8 C7 C12 120.62(16) . . ?
C8 C7 P1 119.18(13) . . ?
C12 C7 P1 119.84(14) . . ?
C18 C13 C14 120.41(16) . . ?
C18 C13 P1 119.82(14) . . ?
C14 C13 P1 119.76(14) . . ?
C6 C1 C2 120.19(16) . . ?
C6 C1 P1 120.87(14) . . ?
C2 C1 P1 118.83(13) . . ?
C3 C2 C1 120.23(17) . . ?
C10 C9 C8 118.22(17) . . ?
C5 C6 C1 119.47(18) . . ?
C9 C8 C7 119.85(17) . . ?
C17 C18 C13 119.77(18) . . ?
C4 C3 C2 117.98(18) . . ?
C10 C11 C12 118.40(18) . . ?
C15 C14 C13 119.58(18) . . ?
F2 C4 C5 118.54(17) . . ?
F2 C4 C3 117.88(18) . . ?
C5 C4 C3 123.58(18) . . ?
C11 C12 C7 119.36(18) . . ?
F4 C10 C9 118.43(17) . . ?
F4 C10 C11 118.15(17) . . ?
C9 C10 C11 123.43(17) . . ?
C16 C17 C18 118.36(18) . . ?
F3 C16 C17 118.62(18) . . ?
F3 C16 C15 117.91(19) . . ?
C17 C16 C15 123.47(18) . . ?
C4 C5 C6 118.51(18) . . ?
C16 C15 C14 118.4(2) . . ?
F8 C23 C22 120.28(16) . . ?
F8 C23 C24 120.33(17) . . ?
C22 C23 C24 119.39(16) . . ?
C30 C25 C26 113.05(15) . . ?
C30 C25 B1 126.99(15) . . ?
C26 C25 B1 119.57(15) . . ?
C40 C39 C44 113.21(15) . . ?
C40 C39 B1 127.22(15) . . ?
C44 C39 B1 119.28(15) . . ?
C24 C19 C20 112.94(15) . . ?
C24 C19 B1 118.70(15) . . ?
C20 C19 B1 128.29(14) . . ?
F6 C21 C22 119.44(16) . . ?
F6 C21 C20 120.65(16) . . ?
C22 C21 C20 119.90(16) . . ?
F9 C24 C23 115.50(15) . . ?
F9 C24 C19 119.56(15) . . ?
C23 C24 C19 124.92(16) . . ?
F24 C44 C43 116.81(15) . . ?
F24 C44 C39 119.13(15) . . ?
C43 C44 C39 124.05(16) . . ?
F11 C27 C28 119.46(16) . . ?
F11 C27 C26 120.49(17) . . ?
C28 C27 C26 120.05(17) . . ?
C32 C31 C36 113.42(14) . . ?
C32 C31 B1 119.32(14) . . ?
C36 C31 B1 127.19(15) . . ?
F5 C20 C21 114.66(15) . . ?
F5 C20 C19 121.42(15) . . ?
C21 C20 C19 123.92(16) . . ?
F16 C33 C34 119.84(16) . . ?
F16 C33 C32 120.77(16) . . ?
C34 C33 C32 119.39(16) . . ?
F7 C22 C23 120.57(17) . . ?
F7 C22 C21 120.62(17) . . ?
C23 C22 C21 118.79(16) . . ?
F19 C36 C35 115.17(15) . . ?
F19 C36 C31 120.98(15) . . ?
C35 C36 C31 123.85(17) . . ?
F14 C30 C29 114.77(15) . . ?
F14 C30 C25 120.90(15) . . ?
C29 C30 C25 124.32(17) . . ?
F20 C40 C41 114.22(15) . . ?
F20 C40 C39 121.15(15) . . ?
C41 C40 C39 124.63(17) . . ?
F10 C26 C27 116.50(16) . . ?
F10 C26 C25 119.14(15) . . ?
C27 C26 C25 124.35(16) . . ?
F15 C32 C33 115.80(15) . . ?
F15 C32 C31 119.64(14) . . ?
C33 C32 C31 124.55(16) . . ?
F18 C35 C34 119.67(16) . . ?
F18 C35 C36 120.49(17) . . ?
C34 C35 C36 119.83(17) . . ?
F17 C34 C35 120.93(17) . . ?
F17 C34 C33 120.31(17) . . ?
C35 C34 C33 118.76(16) . . ?
F22 C42 C43 120.74(17) . . ?
F22 C42 C41 120.60(18) . . ?
C43 C42 C41 118.63(16) . . ?
F21 C41 C42 119.97(16) . . ?
F21 C41 C40 120.81(17) . . ?
C42 C41 C40 119.19(17) . . ?
F12 C28 C27 121.19(18) . . ?
F12 C28 C29 120.27(18) . . ?
C27 C28 C29 118.53(16) . . ?
F13 C29 C28 120.47(16) . . ?
F13 C29 C30 119.84(17) . . ?
C28 C29 C30 119.68(17) . . ?
F23 C43 C42 119.16(16) . . ?
F23 C43 C44 120.59(17) . . ?
C42 C43 C44 120.25(17) . . ?
C31 B1 C25 113.64(14) . . ?
C31 B1 C39 102.61(12) . . ?
C25 B1 C39 114.05(13) . . ?
C31 B1 C19 113.08(13) . . ?
C25 B1 C19 101.82(12) . . ?
C39 B1 C19 112.08(14) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.031
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dw021_0m
_database_code_depnum_ccdc_archive 'CCDC 1043996'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H33 B F21 P'
_chemical_formula_weight         1086.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   8.179(2)
_cell_length_b                   24.083(5)
_cell_length_c                   23.410(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.637(8)
_cell_angle_gamma                90.00
_cell_volume                     4589.0(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.37

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35791
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8091
_reflns_number_gt                6070
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0443P)²+2.9572P] 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         8091
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.14992(7) 0.72764(2) 0.04483(2) 0.01993(14) Uani 1 1 d . . .
F4 F 0.88797(18) 0.94609(7) 0.02436(6) 0.0443(4) Uani 1 1 d . . .
F14 F -0.03363(19) 1.17078(6) 0.14497(7) 0.0490(4) Uani 1 1 d . . .
F9 F 0.96491(17) 1.04459(7) 0.38729(6) 0.0423(4) Uani 1 1 d . . .
F15 F 0.00701(18) 1.12421(6) 0.25225(7) 0.0434(4) Uani 1 1 d . . .
F16 F 0.23271(17) 1.04535(6) 0.27590(6) 0.0330(3) Uani 1 1 d . . .
F13 F 0.15683(19) 1.13621(6) 0.06320(6) 0.0410(4) Uani 1 1 d . . .
F12 F 0.37560(17) 1.05624(6) 0.08382(5) 0.0310(3) Uani 1 1 d . . .
F6 F 0.49998(16) 0.88191(5) 0.14330(6) 0.0305(3) Uani 1 1 d . . .
F5 F 0.69397(17) 0.86335(6) 0.06146(6) 0.0392(4) Uani 1 1 d . . .
F2 F 0.67514(16) 1.06991(5) 0.15259(6) 0.0290(3) Uani 1 1 d . . .
F3 F 0.87337(17) 1.04951(6) 0.07103(6) 0.0382(4) Uani 1 1 d . . .
F21 F 0.40667(17) 0.93989(6) 0.31982(6) 0.0349(4) Uani 1 1 d . . .
F18 F -0.01739(17) 0.86928(6) 0.14134(6) 0.0363(4) Uani 1 1 d . . .
F17 F 0.21080(16) 0.94423(5) 0.12131(5) 0.0293(3) Uani 1 1 d . . .
F19 F -0.04155(17) 0.83081(6) 0.25014(6) 0.0368(4) Uani 1 1 d . . .
F20 F 0.18166(18) 0.86461(6) 0.33683(6) 0.0376(4) Uani 1 1 d . . .
F10 F 0.92253(17) 0.94021(6) 0.34321(6) 0.0376(4) Uani 1 1 d . . .
F11 F 0.68560(17) 0.91962(5) 0.25898(6) 0.0317(3) Uani 1 1 d . . .
F7 F 0.52546(16) 1.10935(5) 0.26245(6) 0.0284(3) Uani 1 1 d . . .
F8 F 0.76339(17) 1.12794(6) 0.34484(6) 0.0356(4) Uani 1 1 d . . .
F1 F 0.02202(15) 0.77526(5) 0.04872(5) 0.0262(3) Uani 1 1 d . . .
C31 C 0.7853(3) 0.95634(11) 0.06456(10) 0.0295(6) Uani 1 1 d . . .
C32 C 0.6868(3) 0.91526(10) 0.08347(10) 0.0280(6) Uani 1 1 d . . .
C33 C 0.5852(3) 0.92637(9) 0.12588(10) 0.0232(5) Uani 1 1 d . . .
C28 C 0.5696(3) 0.97805(9) 0.15084(9) 0.0208(5) Uani 1 1 d . . .
C40 C 0.3216(3) 1.04705(9) 0.18222(9) 0.0211(5) Uani 1 1 d . . .
C45 C 0.2179(3) 1.06656(10) 0.22171(10) 0.0246(5) Uani 1 1 d . . .
C44 C 0.1005(3) 1.10729(10) 0.21082(11) 0.0305(6) Uani 1 1 d . . .
C43 C 0.0799(3) 1.13077(10) 0.15716(12) 0.0321(6) Uani 1 1 d . . .
C37 C 0.8440(3) 1.03445(11) 0.34481(10) 0.0267(6) Uani 1 1 d . . .
C36 C 0.7414(3) 1.07613(10) 0.32381(10) 0.0243(5) Uani 1 1 d . . .
C35 C 0.6178(3) 1.06461(9) 0.28066(9) 0.0219(5) Uani 1 1 d . . .
C34 C 0.5884(3) 1.01267(9) 0.25635(9) 0.0215(5) Uani 1 1 d . . .
C41 C 0.2915(3) 1.07151(9) 0.12842(10) 0.0229(5) Uani 1 1 d . . .
C42 C 0.1757(3) 1.11302(10) 0.11566(10) 0.0275(6) Uani 1 1 d . . .
C30 C 0.7793(3) 1.00827(10) 0.08875(10) 0.0264(5) Uani 1 1 d . . .
C29 C 0.6744(3) 1.01752(9) 0.13087(10) 0.0224(5) Uani 1 1 d . . .
C46 C 0.3258(3) 0.94570(9) 0.21849(9) 0.0212(5) Uani 1 1 d . . .
C51 C 0.3082(3) 0.92376(10) 0.27258(10) 0.0252(5) Uani 1 1 d . . .
C50 C 0.1888(3) 0.88516(10) 0.28328(10) 0.0266(6) Uani 1 1 d . . .
C49 C 0.0760(3) 0.86787(9) 0.23968(11) 0.0266(6) Uani 1 1 d . . .
C48 C 0.0874(3) 0.88781(10) 0.18534(10) 0.0252(5) Uani 1 1 d . . .
C47 C 0.2088(3) 0.92571(9) 0.17603(10) 0.0232(5) Uani 1 1 d . . .
C39 C 0.6989(3) 0.97246(9) 0.27916(10) 0.0233(5) Uani 1 1 d . . .
C38 C 0.8229(3) 0.98205(10) 0.32245(10) 0.0260(5) Uani 1 1 d . . .
C17 C -0.2936(4) 0.52715(13) -0.01128(15) 0.0585(9) Uani 1 1 d . . .
H21 H -0.2551 0.4951 0.0120 0.088 Uiso 1 1 calc R . .
H20 H -0.2897 0.5184 -0.0520 0.088 Uiso 1 1 calc R . .
H1 H -0.4068 0.5360 -0.0042 0.088 Uiso 1 1 calc R . .
C13 C -0.1843(3) 0.57656(11) 0.00460(11) 0.0331(6) Uani 1 1 d . . .
C12 C -0.0547(3) 0.57263(10) 0.04694(11) 0.0307(6) Uani 1 1 d . . .
H22 H -0.0366 0.5384 0.0666 0.037 Uiso 1 1 calc R . .
C11 C 0.0507(3) 0.61701(10) 0.06190(10) 0.0238(5) Uani 1 1 d . . .
C10 C 0.0210(3) 0.66758(10) 0.03243(9) 0.0214(5) Uani 1 1 d . . .
C1 C 0.2565(3) 0.74473(9) -0.01610(9) 0.0204(5) Uani 1 1 d . . .
C6 C 0.2983(3) 0.80106(9) -0.02328(9) 0.0208(5) Uani 1 1 d . . .
C5 C 0.3755(3) 0.81530(10) -0.07137(10) 0.0248(5) Uani 1 1 d . . .
H5 H 0.4051 0.8530 -0.0765 0.030 Uiso 1 1 calc R . .
C4 C 0.4114(3) 0.77661(10) -0.11248(9) 0.0246(5) Uani 1 1 d . . .
C8 C 0.4909(4) 0.79372(12) -0.16517(11) 0.0433(7) Uani 1 1 d . . .
H2 H 0.4643 0.8326 -0.1742 0.065 Uiso 1 1 calc R . .
H4 H 0.4497 0.7702 -0.1976 0.065 Uiso 1 1 calc R . .
H3 H 0.6103 0.7894 -0.1580 0.065 Uiso 1 1 calc R . .
C9 C 0.2660(3) 0.84724(10) 0.01833(10) 0.0297(6) Uani 1 1 d . . .
H6 H 0.3395 0.8785 0.0130 0.044 Uiso 1 1 calc R . .
H7 H 0.2859 0.8335 0.0578 0.044 Uiso 1 1 calc R . .
H8 H 0.1516 0.8595 0.0111 0.044 Uiso 1 1 calc R . .
C2 C 0.2986(3) 0.70386(10) -0.05572(10) 0.0228(5) Uani 1 1 d . . .
C3 C 0.3736(3) 0.72150(10) -0.10328(10) 0.0244(5) Uani 1 1 d . . .
H9 H 0.4002 0.6946 -0.1306 0.029 Uiso 1 1 calc R . .
C7 C 0.2740(3) 0.64193(10) -0.04964(12) 0.0372(7) Uani 1 1 d . . .
H10 H 0.1583 0.6327 -0.0604 0.056 Uiso 1 1 calc R . .
H12 H 0.3047 0.6309 -0.0097 0.056 Uiso 1 1 calc R . .
H11 H 0.3430 0.6221 -0.0749 0.056 Uiso 1 1 calc R . .
C16 C 0.1909(3) 0.60730(11) 0.10797(11) 0.0340(6) Uani 1 1 d . . .
H13 H 0.2000 0.5675 0.1165 0.051 Uiso 1 1 calc R . .
H15 H 0.1697 0.6275 0.1428 0.051 Uiso 1 1 calc R . .
H14 H 0.2936 0.6206 0.0945 0.051 Uiso 1 1 calc R . .
C14 C -0.2107(3) 0.62668(11) -0.02348(11) 0.0331(6) Uani 1 1 d . . .
H19 H -0.3008 0.6298 -0.0522 0.040 Uiso 1 1 calc R . .
C15 C -0.1110(3) 0.67267(10) -0.01158(10) 0.0251(5) Uani 1 1 d . . .
C18 C -0.1515(3) 0.72438(11) -0.04691(11) 0.0354(6) Uani 1 1 d . . .
H17 H -0.2266 0.7148 -0.0807 0.053 Uiso 1 1 calc R . .
H16 H -0.0502 0.7401 -0.0593 0.053 Uiso 1 1 calc R . .
H18 H -0.2038 0.7517 -0.0236 0.053 Uiso 1 1 calc R . .
C19 C 0.2734(3) 0.73268(9) 0.11209(9) 0.0197(5) Uani 1 1 d . . .
C24 C 0.4486(3) 0.73596(9) 0.11675(10) 0.0216(5) Uani 1 1 d . . .
C23 C 0.5291(3) 0.75071(10) 0.16949(10) 0.0244(5) Uani 1 1 d . . .
H30 H 0.6454 0.7539 0.1728 0.029 Uiso 1 1 calc R . .
C22 C 0.4470(3) 0.76107(9) 0.21762(10) 0.0234(5) Uani 1 1 d . . .
C21 C 0.2776(3) 0.75324(9) 0.21285(10) 0.0224(5) Uani 1 1 d . . .
H26 H 0.2210 0.7576 0.2461 0.027 Uiso 1 1 calc R . .
C20 C 0.1883(3) 0.73934(9) 0.16151(9) 0.0197(5) Uani 1 1 d . . .
C25 C 0.0033(3) 0.73200(10) 0.16139(10) 0.0251(5) Uani 1 1 d . . .
H23 H -0.0229 0.7223 0.2001 0.038 Uiso 1 1 calc R . .
H24 H -0.0340 0.7022 0.1347 0.038 Uiso 1 1 calc R . .
H25 H -0.0522 0.7667 0.1493 0.038 Uiso 1 1 calc R . .
C26 C 0.5397(3) 0.78023(11) 0.27290(11) 0.0360(6) Uani 1 1 d . . .
H28 H 0.4665 0.7796 0.3036 0.054 Uiso 1 1 calc R . .
H27 H 0.5799 0.8181 0.2681 0.054 Uiso 1 1 calc R . .
H29 H 0.6331 0.7554 0.2829 0.054 Uiso 1 1 calc R . .
C27 C 0.5550(3) 0.72368(11) 0.06875(10) 0.0323(6) Uani 1 1 d . . .
H33 H 0.5551 0.7559 0.0432 0.048 Uiso 1 1 calc R . .
H32 H 0.5111 0.6913 0.0469 0.048 Uiso 1 1 calc R . .
H31 H 0.6676 0.7159 0.0851 0.048 Uiso 1 1 calc R . .
B1 B 0.4523(3) 0.99586(11) 0.20190(11) 0.0216(6) 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 F1 1.5610(14) . ?
P1 C19 1.789(2) . ?
P1 C1 1.791(2) . ?
P1 C10 1.797(2) . ?
F4 C31 1.344(3) . ?
F14 C43 1.349(3) . ?
F9 C37 1.354(3) . ?
F15 C44 1.355(3) . ?
F16 C45 1.362(3) . ?
F13 C42 1.344(3) . ?
F12 C41 1.356(3) . ?
F6 C33 1.362(3) . ?
F5 C32 1.356(3) . ?
F2 C29 1.360(3) . ?
F3 C30 1.347(3) . ?
F21 C51 1.359(3) . ?
F18 C48 1.350(3) . ?
F17 C47 1.358(3) . ?
F19 C49 1.352(3) . ?
F20 C50 1.354(3) . ?
F10 C38 1.356(3) . ?
F11 C39 1.358(3) . ?
F7 C35 1.360(3) . ?
F8 C36 1.347(3) . ?
C31 C30 1.376(3) . ?
C31 C32 1.376(4) . ?
C32 C33 1.382(3) . ?
C33 C28 1.386(3) . ?
C28 C29 1.391(3) . ?
C28 B1 1.661(3) . ?
C40 C41 1.390(3) . ?
C40 C45 1.396(3) . ?
C40 B1 1.667(3) . ?
C45 C44 1.379(3) . ?
C44 C43 1.373(4) . ?
C43 C42 1.375(4) . ?
C37 C36 1.368(3) . ?
C37 C38 1.371(3) . ?
C36 C35 1.385(3) . ?
C35 C34 1.385(3) . ?
C34 C39 1.395(3) . ?
C34 B1 1.658(3) . ?
C41 C42 1.389(3) . ?
C30 C29 1.387(3) . ?
C46 C51 1.392(3) . ?
C46 C47 1.396(3) . ?
C46 B1 1.661(3) . ?
C51 C50 1.389(3) . ?
C50 C49 1.371(3) . ?
C49 C48 1.371(3) . ?
C48 C47 1.381(3) . ?
C39 C38 1.381(3) . ?
C17 C13 1.513(4) . ?
C17 H21 0.9800 . ?
C17 H20 0.9800 . ?
C17 H1 0.9800 . ?
C13 C14 1.381(4) . ?
C13 C12 1.381(4) . ?
C12 C11 1.396(3) . ?
C12 H22 0.9500 . ?
C11 C10 1.409(3) . ?
C11 C16 1.513(3) . ?
C10 C15 1.423(3) . ?
C1 C6 1.413(3) . ?
C1 C2 1.418(3) . ?
C6 C5 1.387(3) . ?
C6 C9 1.519(3) . ?
C5 C4 1.391(3) . ?
C5 H5 0.9500 . ?
C4 C3 1.384(3) . ?
C4 C8 1.507(3) . ?
C8 H2 0.9800 . ?
C8 H4 0.9800 . ?
C8 H3 0.9800 . ?
C9 H6 0.9800 . ?
C9 H7 0.9800 . ?
C9 H8 0.9800 . ?
C2 C3 1.390(3) . ?
C2 C7 1.513(3) . ?
C3 H9 0.9500 . ?
C7 H10 0.9800 . ?
C7 H12 0.9800 . ?
C7 H11 0.9800 . ?
C16 H13 0.9800 . ?
C16 H15 0.9800 . ?
C16 H14 0.9800 . ?
C14 C15 1.387(3) . ?
C14 H19 0.9500 . ?
C15 C18 1.513(3) . ?
C18 H17 0.9800 . ?
C18 H16 0.9800 . ?
C18 H18 0.9800 . ?
C19 C20 1.416(3) . ?
C19 C24 1.429(3) . ?
C24 C23 1.387(3) . ?
C24 C27 1.517(3) . ?
C23 C22 1.390(3) . ?
C23 H30 0.9500 . ?
C22 C21 1.392(3) . ?
C22 C26 1.507(3) . ?
C21 C20 1.385(3) . ?
C21 H26 0.9500 . ?
C20 C25 1.523(3) . ?
C25 H23 0.9800 . ?
C25 H24 0.9800 . ?
C25 H25 0.9800 . ?
C26 H28 0.9800 . ?
C26 H27 0.9800 . ?
C26 H29 0.9800 . ?
C27 H33 0.9800 . ?
C27 H32 0.9800 . ?
C27 H31 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 P1 C19 102.84(9) . . ?
F1 P1 C1 105.01(9) . . ?
C19 P1 C1 114.12(10) . . ?
F1 P1 C10 102.41(9) . . ?
C19 P1 C10 117.93(10) . . ?
C1 P1 C10 112.34(10) . . ?
F4 C31 C30 120.4(2) . . ?
F4 C31 C32 121.3(2) . . ?
C30 C31 C32 118.4(2) . . ?
F5 C32 C31 119.5(2) . . ?
F5 C32 C33 120.2(2) . . ?
C31 C32 C33 120.3(2) . . ?
F6 C33 C32 115.1(2) . . ?
F6 C33 C28 120.6(2) . . ?
C32 C33 C28 124.3(2) . . ?
C33 C28 C29 112.8(2) . . ?
C33 C28 B1 128.2(2) . . ?
C29 C28 B1 118.9(2) . . ?
C41 C40 C45 113.1(2) . . ?
C41 C40 B1 128.0(2) . . ?
C45 C40 B1 118.7(2) . . ?
F16 C45 C44 115.8(2) . . ?
F16 C45 C40 119.1(2) . . ?
C44 C45 C40 125.1(2) . . ?
F15 C44 C43 120.2(2) . . ?
F15 C44 C45 120.9(2) . . ?
C43 C44 C45 118.9(2) . . ?
F14 C43 C44 120.5(2) . . ?
F14 C43 C42 120.0(2) . . ?
C44 C43 C42 119.4(2) . . ?
F9 C37 C36 120.6(2) . . ?
F9 C37 C38 120.1(2) . . ?
C36 C37 C38 119.2(2) . . ?
F8 C36 C37 119.6(2) . . ?
F8 C36 C35 120.9(2) . . ?
C37 C36 C35 119.5(2) . . ?
F7 C35 C36 114.4(2) . . ?
F7 C35 C34 121.2(2) . . ?
C36 C35 C34 124.4(2) . . ?
C35 C34 C39 112.9(2) . . ?
C35 C34 B1 127.8(2) . . ?
C39 C34 B1 119.1(2) . . ?
F12 C41 C42 114.6(2) . . ?
F12 C41 C40 121.6(2) . . ?
C42 C41 C40 123.8(2) . . ?
F13 C42 C43 119.6(2) . . ?
F13 C42 C41 120.7(2) . . ?
C43 C42 C41 119.7(2) . . ?
F3 C30 C31 119.9(2) . . ?
F3 C30 C29 120.8(2) . . ?
C31 C30 C29 119.2(2) . . ?
F2 C29 C30 115.7(2) . . ?
F2 C29 C28 119.2(2) . . ?
C30 C29 C28 125.0(2) . . ?
C51 C46 C47 113.1(2) . . ?
C51 C46 B1 127.6(2) . . ?
C47 C46 B1 118.91(19) . . ?
F21 C51 C50 114.6(2) . . ?
F21 C51 C46 121.7(2) . . ?
C50 C51 C46 123.7(2) . . ?
F20 C50 C49 119.4(2) . . ?
F20 C50 C51 120.4(2) . . ?
C49 C50 C51 120.2(2) . . ?
F19 C49 C48 120.9(2) . . ?
F19 C49 C50 120.3(2) . . ?
C48 C49 C50 118.8(2) . . ?
F18 C48 C49 119.7(2) . . ?
F18 C48 C47 120.7(2) . . ?
C49 C48 C47 119.5(2) . . ?
F17 C47 C48 116.2(2) . . ?
F17 C47 C46 119.2(2) . . ?
C48 C47 C46 124.6(2) . . ?
F11 C39 C38 116.1(2) . . ?
F11 C39 C34 119.4(2) . . ?
C38 C39 C34 124.5(2) . . ?
F10 C38 C37 119.9(2) . . ?
F10 C38 C39 120.7(2) . . ?
C37 C38 C39 119.4(2) . . ?
C13 C17 H21 109.5 . . ?
C13 C17 H20 109.5 . . ?
H21 C17 H20 109.5 . . ?
C13 C17 H1 109.5 . . ?
H21 C17 H1 109.5 . . ?
H20 C17 H1 109.5 . . ?
C14 C13 C12 118.3(2) . . ?
C14 C13 C17 120.6(3) . . ?
C12 C13 C17 121.0(3) . . ?
C13 C12 C11 122.6(2) . . ?
C13 C12 H22 118.7 . . ?
C11 C12 H22 118.7 . . ?
C12 C11 C10 117.8(2) . . ?
C12 C11 C16 117.8(2) . . ?
C10 C11 C16 124.4(2) . . ?
C11 C10 C15 120.7(2) . . ?
C11 C10 P1 123.14(17) . . ?
C15 C10 P1 116.06(17) . . ?
C6 C1 C2 120.7(2) . . ?
C6 C1 P1 117.25(16) . . ?
C2 C1 P1 122.00(17) . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C9 117.5(2) . . ?
C1 C6 C9 124.5(2) . . ?
C6 C5 C4 122.7(2) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C8 120.7(2) . . ?
C5 C4 C8 121.3(2) . . ?
C4 C8 H2 109.5 . . ?
C4 C8 H4 109.5 . . ?
H2 C8 H4 109.5 . . ?
C4 C8 H3 109.5 . . ?
H2 C8 H3 109.5 . . ?
H4 C8 H3 109.5 . . ?
C6 C9 H6 109.5 . . ?
C6 C9 H7 109.5 . . ?
H6 C9 H7 109.5 . . ?
C6 C9 H8 109.5 . . ?
H6 C9 H8 109.5 . . ?
H7 C9 H8 109.5 . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C7 116.7(2) . . ?
C1 C2 C7 125.4(2) . . ?
C4 C3 C2 122.7(2) . . ?
C4 C3 H9 118.6 . . ?
C2 C3 H9 118.6 . . ?
C2 C7 H10 109.5 . . ?
C2 C7 H12 109.5 . . ?
H10 C7 H12 109.5 . . ?
C2 C7 H11 109.5 . . ?
H10 C7 H11 109.5 . . ?
H12 C7 H11 109.5 . . ?
C11 C16 H13 109.5 . . ?
C11 C16 H15 109.5 . . ?
H13 C16 H15 109.5 . . ?
C11 C16 H14 109.5 . . ?
H13 C16 H14 109.5 . . ?
H15 C16 H14 109.5 . . ?
C13 C14 C15 122.8(2) . . ?
C13 C14 H19 118.6 . . ?
C15 C14 H19 118.6 . . ?
C14 C15 C10 117.8(2) . . ?
C14 C15 C18 117.0(2) . . ?
C10 C15 C18 125.2(2) . . ?
C15 C18 H17 109.5 . . ?
C15 C18 H16 109.5 . . ?
H17 C18 H16 109.5 . . ?
C15 C18 H18 109.5 . . ?
H17 C18 H18 109.5 . . ?
H16 C18 H18 109.5 . . ?
C20 C19 C24 120.1(2) . . ?
C20 C19 P1 116.52(16) . . ?
C24 C19 P1 123.09(16) . . ?
C23 C24 C19 117.8(2) . . ?
C23 C24 C27 116.9(2) . . ?
C19 C24 C27 125.2(2) . . ?
C24 C23 C22 122.9(2) . . ?
C24 C23 H30 118.6 . . ?
C22 C23 H30 118.6 . . ?
C23 C22 C21 117.8(2) . . ?
C23 C22 C26 120.6(2) . . ?
C21 C22 C26 121.6(2) . . ?
C20 C21 C22 122.6(2) . . ?
C20 C21 H26 118.7 . . ?
C22 C21 H26 118.7 . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 C25 117.96(19) . . ?
C19 C20 C25 123.6(2) . . ?
C20 C25 H23 109.5 . . ?
C20 C25 H24 109.5 . . ?
H23 C25 H24 109.5 . . ?
C20 C25 H25 109.5 . . ?
H23 C25 H25 109.5 . . ?
H24 C25 H25 109.5 . . ?
C22 C26 H28 109.5 . . ?
C22 C26 H27 109.5 . . ?
H28 C26 H27 109.5 . . ?
C22 C26 H29 109.5 . . ?
H28 C26 H29 109.5 . . ?
H27 C26 H29 109.5 . . ?
C24 C27 H33 109.5 . . ?
C24 C27 H32 109.5 . . ?
H33 C27 H32 109.5 . . ?
C24 C27 H31 109.5 . . ?
H33 C27 H31 109.5 . . ?
H32 C27 H31 109.5 . . ?
C34 B1 C46 112.61(18) . . ?
C34 B1 C28 102.98(18) . . ?
C46 B1 C28 113.42(18) . . ?
C34 B1 C40 113.32(18) . . ?
C46 B1 C40 101.85(18) . . ?
C28 B1 C40 113.09(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
F4 C31 C32 F5 0.4(4) . . . . ?
C30 C31 C32 F5 -178.2(2) . . . . ?
F4 C31 C32 C33 178.4(2) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
F5 C32 C33 F6 1.3(3) . . . . ?
C31 C32 C33 F6 -176.6(2) . . . . ?
F5 C32 C33 C28 -179.9(2) . . . . ?
C31 C32 C33 C28 2.2(4) . . . . ?
F6 C33 C28 C29 175.51(19) . . . . ?
C32 C33 C28 C29 -3.3(3) . . . . ?
F6 C33 C28 B1 -1.1(4) . . . . ?
C32 C33 C28 B1 -179.8(2) . . . . ?
C41 C40 C45 F16 178.98(19) . . . . ?
B1 C40 C45 F16 3.5(3) . . . . ?
C41 C40 C45 C44 -2.3(3) . . . . ?
B1 C40 C45 C44 -177.8(2) . . . . ?
F16 C45 C44 F15 -0.2(3) . . . . ?
C40 C45 C44 F15 -178.9(2) . . . . ?
F16 C45 C44 C43 179.5(2) . . . . ?
C40 C45 C44 C43 0.8(4) . . . . ?
F15 C44 C43 F14 -0.2(4) . . . . ?
C45 C44 C43 F14 -179.9(2) . . . . ?
F15 C44 C43 C42 -179.9(2) . . . . ?
C45 C44 C43 C42 0.4(4) . . . . ?
F9 C37 C36 F8 1.4(3) . . . . ?
C38 C37 C36 F8 -178.8(2) . . . . ?
F9 C37 C36 C35 -179.5(2) . . . . ?
C38 C37 C36 C35 0.4(3) . . . . ?
F8 C36 C35 F7 0.2(3) . . . . ?
C37 C36 C35 F7 -178.87(19) . . . . ?
F8 C36 C35 C34 179.3(2) . . . . ?
C37 C36 C35 C34 0.2(4) . . . . ?
F7 C35 C34 C39 177.91(19) . . . . ?
C36 C35 C34 C39 -1.1(3) . . . . ?
F7 C35 C34 B1 3.4(3) . . . . ?
C36 C35 C34 B1 -175.6(2) . . . . ?
C45 C40 C41 F12 -177.37(19) . . . . ?
B1 C40 C41 F12 -2.4(3) . . . . ?
C45 C40 C41 C42 2.9(3) . . . . ?
B1 C40 C41 C42 177.9(2) . . . . ?
F14 C43 C42 F13 0.8(3) . . . . ?
C44 C43 C42 F13 -179.5(2) . . . . ?
F14 C43 C42 C41 -179.5(2) . . . . ?
C44 C43 C42 C41 0.2(4) . . . . ?
F12 C41 C42 F13 -2.1(3) . . . . ?
C40 C41 C42 F13 177.7(2) . . . . ?
F12 C41 C42 C43 178.2(2) . . . . ?
C40 C41 C42 C43 -2.0(4) . . . . ?
F4 C31 C30 F3 1.8(4) . . . . ?
C32 C31 C30 F3 -179.6(2) . . . . ?
F4 C31 C30 C29 -178.9(2) . . . . ?
C32 C31 C30 C29 -0.3(4) . . . . ?
F3 C30 C29 F2 -0.5(3) . . . . ?
C31 C30 C29 F2 -179.9(2) . . . . ?
F3 C30 C29 C28 178.2(2) . . . . ?
C31 C30 C29 C28 -1.1(4) . . . . ?
C33 C28 C29 F2 -178.52(19) . . . . ?
B1 C28 C29 F2 -1.6(3) . . . . ?
C33 C28 C29 C30 2.7(3) . . . . ?
B1 C28 C29 C30 179.7(2) . . . . ?
C47 C46 C51 F21 -177.4(2) . . . . ?
B1 C46 C51 F21 -4.5(4) . . . . ?
C47 C46 C51 C50 1.1(3) . . . . ?
B1 C46 C51 C50 174.0(2) . . . . ?
F21 C51 C50 F20 -3.0(3) . . . . ?
C46 C51 C50 F20 178.4(2) . . . . ?
F21 C51 C50 C49 176.4(2) . . . . ?
C46 C51 C50 C49 -2.2(4) . . . . ?
F20 C50 C49 F19 0.3(3) . . . . ?
C51 C50 C49 F19 -179.2(2) . . . . ?
F20 C50 C49 C48 -178.2(2) . . . . ?
C51 C50 C49 C48 2.4(4) . . . . ?
F19 C49 C48 F18 -1.6(3) . . . . ?
C50 C49 C48 F18 176.8(2) . . . . ?
F19 C49 C48 C47 179.9(2) . . . . ?
C50 C49 C48 C47 -1.6(3) . . . . ?
F18 C48 C47 F17 2.6(3) . . . . ?
C49 C48 C47 F17 -179.0(2) . . . . ?
F18 C48 C47 C46 -177.7(2) . . . . ?
C49 C48 C47 C46 0.7(4) . . . . ?
C51 C46 C47 F17 179.28(19) . . . . ?
B1 C46 C47 F17 5.7(3) . . . . ?
C51 C46 C47 C48 -0.4(3) . . . . ?
B1 C46 C47 C48 -174.0(2) . . . . ?
C35 C34 C39 F11 -179.43(19) . . . . ?
B1 C34 C39 F11 -4.4(3) . . . . ?
C35 C34 C39 C38 1.6(3) . . . . ?
B1 C34 C39 C38 176.6(2) . . . . ?
F9 C37 C38 F10 0.5(3) . . . . ?
C36 C37 C38 F10 -179.3(2) . . . . ?
F9 C37 C38 C39 180.0(2) . . . . ?
C36 C37 C38 C39 0.1(3) . . . . ?
F11 C39 C38 F10 -0.7(3) . . . . ?
C34 C39 C38 F10 178.3(2) . . . . ?
F11 C39 C38 C37 179.8(2) . . . . ?
C34 C39 C38 C37 -1.2(4) . . . . ?
C14 C13 C12 C11 -0.6(4) . . . . ?
C17 C13 C12 C11 178.6(2) . . . . ?
C13 C12 C11 C10 0.4(3) . . . . ?
C13 C12 C11 C16 -178.5(2) . . . . ?
C12 C11 C10 C15 -0.8(3) . . . . ?
C16 C11 C10 C15 178.1(2) . . . . ?
C12 C11 C10 P1 -177.60(17) . . . . ?
C16 C11 C10 P1 1.3(3) . . . . ?
F1 P1 C10 C11 -134.49(18) . . . . ?
C19 P1 C10 C11 -22.5(2) . . . . ?
C1 P1 C10 C11 113.35(19) . . . . ?
F1 P1 C10 C15 48.55(18) . . . . ?
C19 P1 C10 C15 160.52(16) . . . . ?
C1 P1 C10 C15 -63.61(19) . . . . ?
F1 P1 C1 C6 41.27(18) . . . . ?
C19 P1 C1 C6 -70.57(19) . . . . ?
C10 P1 C1 C6 151.81(17) . . . . ?
F1 P1 C1 C2 -139.00(18) . . . . ?
C19 P1 C1 C2 109.16(19) . . . . ?
C10 P1 C1 C2 -28.5(2) . . . . ?
C2 C1 C6 C5 2.6(3) . . . . ?
P1 C1 C6 C5 -177.70(16) . . . . ?
C2 C1 C6 C9 -176.9(2) . . . . ?
P1 C1 C6 C9 2.8(3) . . . . ?
C1 C6 C5 C4 0.6(3) . . . . ?
C9 C6 C5 C4 -179.9(2) . . . . ?
C6 C5 C4 C3 -2.6(3) . . . . ?
C6 C5 C4 C8 178.2(2) . . . . ?
C6 C1 C2 C3 -3.5(3) . . . . ?
P1 C1 C2 C3 176.75(17) . . . . ?
C6 C1 C2 C7 174.2(2) . . . . ?
P1 C1 C2 C7 -5.5(3) . . . . ?
C5 C4 C3 C2 1.6(3) . . . . ?
C8 C4 C3 C2 -179.2(2) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C7 C2 C3 C4 -176.5(2) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C17 C13 C14 C15 -178.1(2) . . . . ?
C13 C14 C15 C10 -1.4(4) . . . . ?
C13 C14 C15 C18 178.3(2) . . . . ?
C11 C10 C15 C14 1.3(3) . . . . ?
P1 C10 C15 C14 178.30(17) . . . . ?
C11 C10 C15 C18 -178.4(2) . . . . ?
P1 C10 C15 C18 -1.4(3) . . . . ?
F1 P1 C19 C20 45.10(18) . . . . ?
C1 P1 C19 C20 158.24(17) . . . . ?
C10 P1 C19 C20 -66.6(2) . . . . ?
F1 P1 C19 C24 -128.32(19) . . . . ?
C1 P1 C19 C24 -15.2(2) . . . . ?
C10 P1 C19 C24 119.94(19) . . . . ?
C20 C19 C24 C23 -5.7(3) . . . . ?
P1 C19 C24 C23 167.47(17) . . . . ?
C20 C19 C24 C27 173.2(2) . . . . ?
P1 C19 C24 C27 -13.6(3) . . . . ?
C19 C24 C23 C22 1.5(3) . . . . ?
C27 C24 C23 C22 -177.6(2) . . . . ?
C24 C23 C22 C21 3.5(3) . . . . ?
C24 C23 C22 C26 -176.4(2) . . . . ?
C23 C22 C21 C20 -4.4(3) . . . . ?
C26 C22 C21 C20 175.5(2) . . . . ?
C22 C21 C20 C19 0.2(3) . . . . ?
C22 C21 C20 C25 -179.8(2) . . . . ?
C24 C19 C20 C21 4.9(3) . . . . ?
P1 C19 C20 C21 -168.70(17) . . . . ?
C24 C19 C20 C25 -175.0(2) . . . . ?
P1 C19 C20 C25 11.3(3) . . . . ?
C35 C34 B1 C46 -124.4(2) . . . . ?
C39 C34 B1 C46 61.4(3) . . . . ?
C35 C34 B1 C28 113.1(2) . . . . ?
C39 C34 B1 C28 -61.1(2) . . . . ?
C35 C34 B1 C40 -9.5(3) . . . . ?
C39 C34 B1 C40 176.35(19) . . . . ?
C51 C46 B1 C34 10.0(3) . . . . ?
C47 C46 B1 C34 -177.44(19) . . . . ?
C51 C46 B1 C28 126.5(2) . . . . ?
C47 C46 B1 C28 -61.0(3) . . . . ?
C51 C46 B1 C40 -111.7(2) . . . . ?
C47 C46 B1 C40 60.9(2) . . . . ?
C33 C28 B1 C34 114.9(2) . . . . ?
C29 C28 B1 C34 -61.5(2) . . . . ?
C33 C28 B1 C46 -7.1(3) . . . . ?
C29 C28 B1 C46 176.5(2) . . . . ?
C33 C28 B1 C40 -122.5(2) . . . . ?
C29 C28 B1 C40 61.1(3) . . . . ?
C41 C40 B1 C34 123.1(2) . . . . ?
C45 C40 B1 C34 -62.2(3) . . . . ?
C41 C40 B1 C46 -115.7(2) . . . . ?
C45 C40 B1 C46 59.0(2) . . . . ?
C41 C40 B1 C28 6.4(3) . . . . ?
C45 C40 B1 C28 -178.89(19) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.050
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CBC020_0m
_database_code_depnum_ccdc_archive 'CCDC 1043997'
_audit_update_record             
;
2015-02-27 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H21 B F17 P'
_chemical_formula_weight         854.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0189(8)
_cell_length_b                   11.9251(9)
_cell_length_c                   15.5762(11)
_cell_angle_alpha                68.914(4)
_cell_angle_beta                 69.688(4)
_cell_angle_gamma                73.804(4)
_cell_volume                     1763.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6434
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      25.79

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.199
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26206
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.458
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             7930
_reflns_number_gt                5241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1311P)²+6.9185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7930
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0878
_refine_ls_wR_factor_ref         0.2831
_refine_ls_wR_factor_gt          0.2578
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C18 C 0.8999(7) 0.2739(5) 0.3816(4) 0.0444(15) Uani 1 1 d . . . . .
H18A H 0.8746 0.1961 0.4141 0.053 Uiso 1 1 calc R U . . .
C19 C 1.0230(7) 0.2825(5) 0.3172(4) 0.0409(14) Uani 1 1 d . . . . .
H19A H 1.0818 0.2099 0.3080 0.049 Uiso 1 1 calc R U . . .
C20 C 1.0630(5) 0.3954(5) 0.2654(4) 0.0310(11) Uani 1 1 d . . . . .
C15 C 0.9726(5) 0.4998(4) 0.2840(3) 0.0245(10) Uani 1 1 d . . . . .
C1 C 1.0090(5) 0.6920(4) 0.0982(3) 0.0241(9) Uani 1 1 d . . . . .
C6 C 1.0667(5) 0.7910(4) 0.0284(4) 0.0285(10) Uani 1 1 d . . . . .
C5 C 1.0542(6) 0.8200(5) -0.0633(4) 0.0394(13) Uani 1 1 d . . . . .
H5A H 1.0929 0.8852 -0.1124 0.047 Uiso 1 1 calc R U . . .
C4 C 0.9871(7) 0.7567(6) -0.0850(4) 0.0468(15) Uani 1 1 d . . . . .
H4A H 0.9803 0.7791 -0.1484 0.056 Uiso 1 1 calc R U . . .
C11 C 0.7497(6) 0.9452(5) 0.3540(4) 0.0384(13) Uani 1 1 d . . . . .
H11A H 0.6950 1.0080 0.3812 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7384(5) 0.9391(4) 0.2697(4) 0.0323(11) Uani 1 1 d . . . . .
H10A H 0.6755 0.9970 0.2395 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8198(5) 0.8477(4) 0.2300(3) 0.0255(10) Uani 1 1 d . . . . .
H9A H 0.8143 0.8438 0.1716 0.031 Uiso 1 1 calc R U . . .
C8 C 0.9092(5) 0.7623(4) 0.2759(3) 0.0231(9) Uani 1 1 d . . . . .
C7 C 1.1401(6) 0.8630(5) 0.0490(4) 0.0386(13) Uani 1 1 d . . . . .
H7A H 1.1396 0.8308 0.1165 0.058 Uiso 1 1 calc R U . . .
H7B H 1.2311 0.8561 0.0086 0.058 Uiso 1 1 calc R U . . .
H7C H 1.0975 0.9489 0.0352 0.058 Uiso 1 1 calc R U . . .
C3 C 0.9294(6) 0.6608(5) -0.0156(4) 0.0384(13) Uani 1 1 d . . . . .
H3A H 0.8822 0.6183 -0.0309 0.046 Uiso 1 1 calc R U . . .
C2 C 0.9415(5) 0.6277(5) 0.0761(4) 0.0299(11) Uani 1 1 d . . . . .
H2A H 0.9038 0.5612 0.1241 0.036 Uiso 1 1 calc R U . . .
C21 C 1.1967(6) 0.3999(6) 0.1952(5) 0.0448(14) Uani 1 1 d . . . . .
H21A H 1.2094 0.4850 0.1651 0.067 Uiso 1 1 calc R U . . .
H21B H 1.2641 0.3539 0.2287 0.067 Uiso 1 1 calc R U . . .
H21C H 1.2040 0.3636 0.1459 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8137(6) 0.3767(5) 0.3991(4) 0.0373(12) Uani 1 1 d . . . . .
H17A H 0.7299 0.3697 0.4441 0.045 Uiso 1 1 calc R U . . .
C16 C 0.8491(5) 0.4901(4) 0.3512(3) 0.0272(10) Uani 1 1 d . . . . .
H16A H 0.7903 0.5613 0.3636 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9205(5) 0.7665(4) 0.3620(3) 0.0250(10) Uani 1 1 d . . . . .
C12 C 0.8394(5) 0.8610(5) 0.3980(3) 0.0314(11) Uani 1 1 d . . . . .
H12A H 0.8464 0.8675 0.4550 0.038 Uiso 1 1 calc R U . . .
C14 C 1.0138(6) 0.6758(5) 0.4147(4) 0.0347(12) Uani 1 1 d . . . . .
H14A H 1.0634 0.6155 0.3802 0.052 Uiso 1 1 calc R U . . .
H14B H 1.0748 0.7179 0.4196 0.052 Uiso 1 1 calc R U . . .
H14C H 0.9644 0.6343 0.4791 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5527(6) 0.8216(6) -0.0811(4) 0.0417(14) Uani 1 1 d . . . . .
C26 C 0.6063(6) 0.8712(5) -0.0393(4) 0.0396(13) Uani 1 1 d . . . . .
C27 C 0.6004(5) 0.8201(5) 0.0569(4) 0.0313(11) Uani 1 1 d . . . . .
C22 C 0.5460(5) 0.7172(4) 0.1155(3) 0.0244(10) Uani 1 1 d . . . . .
C34 C 0.4512(5) 0.7534(4) 0.2912(3) 0.0229(9) Uani 1 1 d . . . . .
C35 C 0.3329(5) 0.8232(4) 0.2733(3) 0.0237(9) Uani 1 1 d . . . . .
C36 C 0.2531(5) 0.9079(4) 0.3196(4) 0.0292(11) Uani 1 1 d . . . . .
C37 C 0.2890(6) 0.9256(5) 0.3890(4) 0.0323(12) Uani 1 1 d . . . . .
C39 C 0.4788(5) 0.7729(4) 0.3645(3) 0.0273(10) Uani 1 1 d . . . . .
C38 C 0.4019(6) 0.8569(5) 0.4122(3) 0.0329(12) Uani 1 1 d . . . . .
C28 C 0.5229(5) 0.5205(4) 0.2745(3) 0.0241(9) Uani 1 1 d . . . . .
C33 C 0.4134(5) 0.4811(4) 0.3439(3) 0.0277(10) Uani 1 1 d . . . . .
C32 C 0.3890(5) 0.3625(5) 0.3735(4) 0.0322(11) Uani 1 1 d . . . . .
C31 C 0.4802(5) 0.2759(4) 0.3346(4) 0.0309(11) Uani 1 1 d . . . . .
C30 C 0.5930(5) 0.3091(4) 0.2669(4) 0.0299(11) Uani 1 1 d . . . . .
C29 C 0.6117(5) 0.4288(5) 0.2382(4) 0.0302(11) Uani 1 1 d . . . . .
C24 C 0.4954(6) 0.7200(6) -0.0266(4) 0.0400(13) Uani 1 1 d . . . . .
C23 C 0.4927(5) 0.6715(5) 0.0690(4) 0.0318(11) Uani 1 1 d . . . . .
P1 P 1.00930(12) 0.64882(11) 0.22001(8) 0.0219(3) Uani 1 1 d . . . . .
F1 F 1.1524(3) 0.6422(3) 0.2196(2) 0.0292(6) Uani 1 1 d . . . . .
F5 F 0.5573(4) 0.8704(4) -0.1745(2) 0.0622(12) Uani 1 1 d . . . . .
F15 F 0.2114(4) 1.0068(3) 0.4360(2) 0.0490(9) Uani 1 1 d . . . . .
F13 F 0.2884(3) 0.8071(3) 0.2087(2) 0.0319(7) Uani 1 1 d . . . . .
F17 F 0.5839(3) 0.7045(3) 0.3961(2) 0.0396(8) Uani 1 1 d . . . . .
F16 F 0.4345(4) 0.8711(3) 0.4834(2) 0.0500(9) Uani 1 1 d . . . . .
F2 F 0.6814(3) 0.6581(2) 0.22746(18) 0.0254(6) Uani 1 1 d . . . . .
F10 F 0.4585(4) 0.1617(3) 0.3619(2) 0.0446(8) Uani 1 1 d . . . . .
F9 F 0.6841(4) 0.2259(3) 0.2287(3) 0.0483(9) Uani 1 1 d . . . . .
F8 F 0.7220(3) 0.4552(3) 0.1675(2) 0.0442(9) Uani 1 1 d . . . . .
F7 F 0.6499(4) 0.8788(3) 0.0937(2) 0.0432(8) Uani 1 1 d . . . . .
F4 F 0.4410(5) 0.6713(4) -0.0661(3) 0.0647(12) Uani 1 1 d . . . . .
F3 F 0.4298(4) 0.5752(3) 0.1173(2) 0.0446(8) Uani 1 1 d . . . . .
F14 F 0.1412(3) 0.9731(3) 0.2969(2) 0.0431(8) Uani 1 1 d . . . . .
F11 F 0.2767(4) 0.3335(3) 0.4387(3) 0.0562(10) Uani 1 1 d . . . . .
F12 F 0.3172(3) 0.5591(3) 0.3866(2) 0.0436(8) Uani 1 1 d . . . . .
F6 F 0.6636(4) 0.9699(3) -0.0907(3) 0.0598(11) Uani 1 1 d . . . . .
B1 B 0.5517(5) 0.6607(4) 0.2277(3) 0.0197(10) 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
C18 C17 1.375(9) . ?
C18 C19 1.384(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.400(8) . ?
C19 H19A 0.9500 . ?
C20 C15 1.412(7) . ?
C20 C21 1.501(8) . ?
C15 C16 1.404(7) . ?
C15 P1 1.778(5) . ?
C1 C2 1.395(7) . ?
C1 C6 1.412(7) . ?
C1 P1 1.778(5) . ?
C6 C5 1.391(7) . ?
C6 C7 1.503(8) . ?
C5 C4 1.377(9) . ?
C5 H5A 0.9500 . ?
C4 C3 1.385(9) . ?
C4 H4A 0.9500 . ?
C11 C12 1.370(8) . ?
C11 C10 1.389(8) . ?
C11 H11A 0.9500 . ?
C10 C9 1.389(7) . ?
C10 H10A 0.9500 . ?
C9 C8 1.387(7) . ?
C9 H9A 0.9500 . ?
C8 C13 1.410(7) . ?
C8 P1 1.776(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 C2 1.383(7) . ?
C3 H3A 0.9500 . ?
C2 H2A 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 C16 1.381(7) . ?
C17 H17A 0.9500 . ?
C16 H16A 0.9500 . ?
C13 C12 1.388(7) . ?
C13 C14 1.492(7) . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C25 F5 1.347(6) . ?
C25 C26 1.365(9) . ?
C25 C24 1.379(9) . ?
C26 F6 1.346(7) . ?
C26 C27 1.384(7) . ?
C27 F7 1.355(6) . ?
C27 C22 1.387(7) . ?
C22 C23 1.388(7) . ?
C22 B1 1.648(6) . ?
C34 C39 1.386(7) . ?
C34 C35 1.396(7) . ?
C34 B1 1.665(7) . ?
C35 F13 1.349(5) . ?
C35 C36 1.380(7) . ?
C36 F14 1.349(6) . ?
C36 C37 1.370(8) . ?
C37 F15 1.348(6) . ?
C37 C38 1.371(8) . ?
C39 F17 1.352(6) . ?
C39 C38 1.377(7) . ?
C38 F16 1.354(6) . ?
C28 C33 1.375(7) . ?
C28 C29 1.392(7) . ?
C28 B1 1.639(6) . ?
C33 F12 1.356(6) . ?
C33 C32 1.393(7) . ?
C32 F11 1.340(6) . ?
C32 C31 1.375(8) . ?
C31 F10 1.337(5) . ?
C31 C30 1.370(7) . ?
C30 F9 1.342(6) . ?
C30 C29 1.386(7) . ?
C29 F8 1.350(6) . ?
C24 F4 1.336(7) . ?
C24 C23 1.382(8) . ?
C23 F3 1.351(6) . ?
P1 F1 1.555(3) . ?
F2 B1 1.420(6) . ?

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
C17 C18 C19 120.8(5) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C18 C19 C20 121.7(5) . . ?
C18 C19 H19A 119.1 . . ?
C20 C19 H19A 119.1 . . ?
C19 C20 C15 116.6(5) . . ?
C19 C20 C21 119.6(5) . . ?
C15 C20 C21 123.8(5) . . ?
C16 C15 C20 121.4(5) . . ?
C16 C15 P1 117.6(4) . . ?
C20 C15 P1 121.0(4) . . ?
C2 C1 C6 121.4(4) . . ?
C2 C1 P1 116.4(4) . . ?
C6 C1 P1 122.1(4) . . ?
C5 C6 C1 116.8(5) . . ?
C5 C6 C7 120.0(5) . . ?
C1 C6 C7 123.2(5) . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C4 C3 120.9(5) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C9 C8 C13 121.5(4) . . ?
C9 C8 P1 116.6(4) . . ?
C13 C8 P1 121.9(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C12 C13 C8 116.9(4) . . ?
C12 C13 C14 119.7(4) . . ?
C8 C13 C14 123.5(4) . . ?
C11 C12 C13 122.3(5) . . ?
C11 C12 H12A 118.8 . . ?
C13 C12 H12A 118.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F5 C25 C26 120.4(6) . . ?
F5 C25 C24 120.6(6) . . ?
C26 C25 C24 119.0(5) . . ?
F6 C26 C25 120.4(5) . . ?
F6 C26 C27 120.0(6) . . ?
C25 C26 C27 119.6(5) . . ?
F7 C27 C26 115.7(5) . . ?
F7 C27 C22 119.9(4) . . ?
C26 C27 C22 124.4(5) . . ?
C27 C22 C23 113.2(4) . . ?
C27 C22 B1 119.9(4) . . ?
C23 C22 B1 126.9(4) . . ?
C39 C34 C35 113.2(4) . . ?
C39 C34 B1 123.6(4) . . ?
C35 C34 B1 123.1(4) . . ?
F13 C35 C36 115.8(4) . . ?
F13 C35 C34 119.8(4) . . ?
C36 C35 C34 124.3(4) . . ?
F14 C36 C37 120.1(4) . . ?
F14 C36 C35 120.7(5) . . ?
C37 C36 C35 119.2(5) . . ?
F15 C37 C36 120.0(5) . . ?
F15 C37 C38 120.7(5) . . ?
C36 C37 C38 119.2(4) . . ?
F17 C39 C38 115.6(4) . . ?
F17 C39 C34 120.3(4) . . ?
C38 C39 C34 124.0(5) . . ?
F16 C38 C37 119.1(5) . . ?
F16 C38 C39 121.0(5) . . ?
C37 C38 C39 119.9(5) . . ?
C33 C28 C29 113.5(4) . . ?
C33 C28 B1 127.2(4) . . ?
C29 C28 B1 119.1(4) . . ?
F12 C33 C28 120.9(4) . . ?
F12 C33 C32 114.8(4) . . ?
C28 C33 C32 124.2(5) . . ?
F11 C32 C31 120.3(5) . . ?
F11 C32 C33 120.1(5) . . ?
C31 C32 C33 119.6(5) . . ?
F10 C31 C30 120.7(5) . . ?
F10 C31 C32 120.5(5) . . ?
C30 C31 C32 118.9(4) . . ?
F9 C30 C31 119.9(5) . . ?
F9 C30 C29 120.5(5) . . ?
C31 C30 C29 119.5(5) . . ?
F8 C29 C30 115.7(4) . . ?
F8 C29 C28 120.0(4) . . ?
C30 C29 C28 124.3(5) . . ?
F4 C24 C25 119.7(5) . . ?
F4 C24 C23 120.9(6) . . ?
C25 C24 C23 119.4(5) . . ?
F3 C23 C24 115.0(5) . . ?
F3 C23 C22 120.6(5) . . ?
C24 C23 C22 124.4(5) . . ?
F1 P1 C8 106.39(19) . . ?
F1 P1 C15 105.9(2) . . ?
C8 P1 C15 113.8(2) . . ?
F1 P1 C1 106.7(2) . . ?
C8 P1 C1 111.3(2) . . ?
C15 P1 C1 112.3(2) . . ?
F2 B1 C28 107.8(4) . . ?
F2 B1 C22 107.0(4) . . ?
C28 B1 C22 111.9(4) . . ?
F2 B1 C34 106.9(4) . . ?
C28 B1 C34 112.7(4) . . ?
C22 B1 C34 110.2(4) . . ?

_refine_diff_density_max         1.415
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.125

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

data_dw019a
_database_code_depnum_ccdc_archive 'CCDC 1043998'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H15 B F21 P'
_chemical_formula_weight         960.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   25.3349(9)
_cell_length_b                   11.1331(4)
_cell_length_c                   18.0310(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 132.6750(10)
_cell_angle_gamma                90.00
_cell_volume                     3739.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      26.43

_exptl_crystal_description       triangular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7090
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31119
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.65
_reflns_number_total             8369
_reflns_number_gt                6060
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0296P)²+0.0353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(8)
_refine_ls_number_reflns         8369
_refine_ls_number_parameters     586
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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 0.27188(3) -0.06713(6) 0.75416(5) 0.02701(16) Uani 1 1 d . . .
F1 F 0.21250(7) -0.01421(13) 0.74872(12) 0.0355(4) Uani 1 1 d . . .
F4 F 0.57210(10) 0.05789(14) 1.39594(13) 0.0545(5) Uani 1 1 d . . .
F19 F 0.57754(8) 0.54105(16) 0.93647(12) 0.0467(5) Uani 1 1 d . . .
F14 F 0.14689(7) 0.40543(15) 0.74392(12) 0.0451(4) Uani 1 1 d . . .
F16 F 0.38164(7) 0.25361(12) 0.96817(11) 0.0348(4) Uani 1 1 d . . .
F13 F 0.19610(7) 0.61555(15) 0.85067(12) 0.0440(4) Uani 1 1 d . . .
F12 F 0.33143(7) 0.64298(12) 1.01569(11) 0.0311(4) Uani 1 1 d . . .
F6 F 0.36779(8) 0.24770(14) 1.10834(12) 0.0393(4) Uani 1 1 d . . .
F5 F 0.42702(10) 0.07244(15) 1.24117(13) 0.0516(5) Uani 1 1 d . . .
F3 F 0.65789(8) 0.22703(14) 1.41218(11) 0.0451(5) Uani 1 1 d . . .
F2 F 0.59985(7) 0.40549(13) 1.27844(10) 0.0324(4) Uani 1 1 d . . .
F17 F 0.54810(7) 0.28053(14) 1.10916(11) 0.0326(4) Uani 1 1 d . . .
F18 F 0.60699(8) 0.33066(15) 1.03576(12) 0.0438(4) Uani 1 1 d . . .
F20 F 0.48915(9) 0.70517(15) 0.91814(12) 0.0448(4) Uani 1 1 d . . .
F21 F 0.43434(8) 0.66216(13) 0.99938(12) 0.0339(4) Uani 1 1 d . . .
F7 F 0.56539(7) 0.65854(14) 1.20891(11) 0.0356(4) Uani 1 1 d . . .
F8 F 0.58402(8) 0.82553(15) 1.32860(13) 0.0469(5) Uani 1 1 d . . .
F9 F 0.50266(8) 0.83008(13) 1.37669(12) 0.0392(4) Uani 1 1 d . . .
F10 F 0.40187(7) 0.65649(13) 1.30287(11) 0.0338(4) Uani 1 1 d . . .
F11 F 0.38064(7) 0.48697(13) 1.18062(10) 0.0321(4) Uani 1 1 d . . .
F15 F 0.24221(8) 0.22551(14) 0.80629(12) 0.0449(4) Uani 1 1 d . . .
C4 C 0.47660(15) -0.0175(3) 1.0804(2) 0.0392(8) Uani 1 1 d . . .
H1 H 0.5190 -0.0063 1.1492 0.047 Uiso 1 1 calc R . .
C5 C 0.41785(16) -0.0734(3) 1.0561(2) 0.0436(8) Uani 1 1 d . . .
H7 H 0.4199 -0.1013 1.1078 0.052 Uiso 1 1 calc R . .
C6 C 0.35602(15) -0.0884(3) 0.9559(2) 0.0369(7) Uani 1 1 d . . .
H8 H 0.3153 -0.1265 0.9385 0.044 Uiso 1 1 calc R . .
C1 C 0.35345(13) -0.0479(2) 0.88061(19) 0.0276(6) Uani 1 1 d . . .
C13 C 0.26649(12) 0.0116(2) 0.66428(19) 0.0277(6) Uani 1 1 d . . .
C14 C 0.27822(14) 0.1362(3) 0.6744(2) 0.0355(7) Uani 1 1 d . . .
H12 H 0.2948 0.1764 0.7335 0.043 Uiso 1 1 calc R . .
C15 C 0.26542(15) 0.1997(3) 0.5981(2) 0.0407(8) Uani 1 1 d . . .
H11 H 0.2726 0.2841 0.6039 0.049 Uiso 1 1 calc R . .
C16 C 0.24208(14) 0.1404(3) 0.5128(2) 0.0424(8) Uani 1 1 d . . .
H2 H 0.2319 0.1851 0.4594 0.051 Uiso 1 1 calc R . .
C10 C 0.20361(19) -0.4519(3) 0.6512(3) 0.0496(9) Uani 1 1 d . . .
H3 H 0.1887 -0.5318 0.6268 0.059 Uiso 1 1 calc R . .
C9 C 0.27486(18) -0.4216(3) 0.7128(3) 0.0506(9) Uani 1 1 d . . .
H4 H 0.3090 -0.4809 0.7315 0.061 Uiso 1 1 calc R . .
C8 C 0.29725(15) -0.3043(3) 0.7478(2) 0.0396(7) Uani 1 1 d . . .
H15 H 0.3464 -0.2828 0.7902 0.048 Uiso 1 1 calc R . .
C7 C 0.24652(13) -0.2200(2) 0.71953(19) 0.0267(6) Uani 1 1 d . . .
C3 C 0.47431(13) 0.0219(2) 1.0060(2) 0.0346(7) Uani 1 1 d . . .
H6 H 0.5153 0.0594 1.0239 0.042 Uiso 1 1 calc R . .
C2 C 0.41288(13) 0.0074(2) 0.9054(2) 0.0306(6) Uani 1 1 d . . .
H5 H 0.4113 0.0347 0.8540 0.037 Uiso 1 1 calc R . .
C17 C 0.23345(14) 0.0174(3) 0.5041(2) 0.0432(8) Uani 1 1 d . . .
H10 H 0.2196 -0.0226 0.4467 0.052 Uiso 1 1 calc R . .
C18 C 0.24504(14) -0.0473(3) 0.5795(2) 0.0366(7) Uani 1 1 d . . .
H9 H 0.2384 -0.1319 0.5734 0.044 Uiso 1 1 calc R . .
C12 C 0.17485(14) -0.2517(3) 0.6589(2) 0.0395(8) Uani 1 1 d . . .
H14 H 0.1405 -0.1934 0.6411 0.047 Uiso 1 1 calc R . .
C11 C 0.15373(17) -0.3679(3) 0.6248(2) 0.0512(9) Uani 1 1 d . . .
H13 H 0.1047 -0.3899 0.5830 0.061 Uiso 1 1 calc R . .
C22 C 0.54321(16) 0.1463(2) 1.3271(2) 0.0355(7) Uani 1 1 d . . .
C23 C 0.47016(15) 0.1545(2) 1.2493(2) 0.0345(7) Uani 1 1 d . . .
C24 C 0.44075(14) 0.2464(2) 1.18016(19) 0.0282(6) Uani 1 1 d . . .
C19 C 0.48102(13) 0.3349(2) 1.1825(2) 0.0251(6) Uani 1 1 d . . .
C37 C 0.48960(12) 0.4711(2) 1.06256(18) 0.0214(6) Uani 1 1 d . . .
C42 C 0.47635(13) 0.5753(2) 1.00970(19) 0.0269(6) Uani 1 1 d . . .
C41 C 0.50414(13) 0.5999(2) 0.96692(19) 0.0294(6) Uani 1 1 d . . .
C40 C 0.54883(13) 0.5180(3) 0.9763(2) 0.0325(7) Uani 1 1 d . . .
C34 C 0.21726(13) 0.4195(3) 0.8277(2) 0.0325(7) Uani 1 1 d . . .
C35 C 0.26531(14) 0.3299(2) 0.8586(2) 0.0290(6) Uani 1 1 d . . .
C36 C 0.33683(13) 0.3459(2) 0.9437(2) 0.0258(6) Uani 1 1 d . . .
C31 C 0.36478(12) 0.4464(2) 1.00553(19) 0.0215(6) Uani 1 1 d . . .
C32 C 0.31354(13) 0.5352(2) 0.96800(19) 0.0241(6) Uani 1 1 d . . .
C33 C 0.24190(13) 0.5239(2) 0.8819(2) 0.0286(6) Uani 1 1 d . . .
C21 C 0.58554(14) 0.2319(3) 1.3351(2) 0.0328(7) Uani 1 1 d . . .
C20 C 0.55441(13) 0.3220(2) 1.26467(19) 0.0273(6) Uani 1 1 d . . .
C38 C 0.53279(12) 0.3896(2) 1.06571(19) 0.0249(6) Uani 1 1 d . . .
C39 C 0.56342(12) 0.4129(3) 1.02647(19) 0.0280(6) Uani 1 1 d . . .
C25 C 0.46944(12) 0.5648(2) 1.18364(18) 0.0214(5) Uani 1 1 d . . .
C26 C 0.52140(13) 0.6536(2) 1.22727(19) 0.0256(6) Uani 1 1 d . . .
C27 C 0.53286(13) 0.7416(2) 1.2902(2) 0.0292(6) Uani 1 1 d . . .
C28 C 0.49216(14) 0.7450(2) 1.3152(2) 0.0283(6) Uani 1 1 d . . .
C29 C 0.44147(13) 0.6568(2) 1.27763(19) 0.0258(6) Uani 1 1 d . . .
C30 C 0.43191(12) 0.5702(2) 1.21503(18) 0.0232(6) Uani 1 1 d . . .
B1 B 0.45141(15) 0.4531(3) 1.1083(2) 0.0241(6) 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 F1 1.5555(16) . ?
P1 C13 1.764(3) . ?
P1 C1 1.769(3) . ?
P1 C7 1.777(3) . ?
F4 C22 1.346(3) . ?
F19 C40 1.349(3) . ?
F14 C34 1.354(3) . ?
F16 C36 1.364(3) . ?
F13 C33 1.349(3) . ?
F12 C32 1.362(3) . ?
F6 C24 1.360(3) . ?
F5 C23 1.355(3) . ?
F3 C21 1.357(3) . ?
F2 C20 1.365(3) . ?
F17 C38 1.352(3) . ?
F18 C39 1.354(3) . ?
F20 C41 1.356(3) . ?
F21 C42 1.354(3) . ?
F7 C26 1.362(3) . ?
F8 C27 1.347(3) . ?
F9 C28 1.341(3) . ?
F10 C29 1.354(3) . ?
F11 C30 1.356(3) . ?
F15 C35 1.354(3) . ?
C4 C3 1.374(4) . ?
C4 C5 1.382(4) . ?
C4 H1 0.9500 . ?
C5 C6 1.382(4) . ?
C5 H7 0.9500 . ?
C6 C1 1.389(4) . ?
C6 H8 0.9500 . ?
C1 C2 1.390(4) . ?
C13 C18 1.391(4) . ?
C13 C14 1.405(4) . ?
C14 C15 1.376(4) . ?
C14 H12 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H11 0.9500 . ?
C16 C17 1.378(4) . ?
C16 H2 0.9500 . ?
C10 C11 1.372(4) . ?
C10 C9 1.374(4) . ?
C10 H3 0.9500 . ?
C9 C8 1.393(4) . ?
C9 H4 0.9500 . ?
C8 C7 1.380(4) . ?
C8 H15 0.9500 . ?
C7 C12 1.388(4) . ?
C3 C2 1.383(4) . ?
C3 H6 0.9500 . ?
C2 H5 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H10 0.9500 . ?
C18 H9 0.9500 . ?
C12 C11 1.376(4) . ?
C12 H14 0.9500 . ?
C11 H13 0.9500 . ?
C22 C21 1.368(4) . ?
C22 C23 1.372(4) . ?
C23 C24 1.377(4) . ?
C24 C19 1.398(4) . ?
C19 C20 1.392(3) . ?
C19 B1 1.650(4) . ?
C37 C42 1.390(4) . ?
C37 C38 1.393(3) . ?
C37 B1 1.654(4) . ?
C42 C41 1.379(4) . ?
C41 C40 1.372(4) . ?
C40 C39 1.368(4) . ?
C34 C35 1.366(4) . ?
C34 C33 1.368(4) . ?
C35 C36 1.379(3) . ?
C36 C31 1.388(4) . ?
C31 C32 1.389(3) . ?
C31 B1 1.656(4) . ?
C32 C33 1.378(3) . ?
C21 C20 1.371(4) . ?
C38 C39 1.384(4) . ?
C25 C26 1.387(3) . ?
C25 C30 1.399(3) . ?
C25 B1 1.662(4) . ?
C26 C27 1.374(4) . ?
C27 C28 1.377(4) . ?
C28 C29 1.376(4) . ?
C29 C30 1.375(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 P1 C13 106.53(11) . . ?
F1 P1 C1 105.68(11) . . ?
C13 P1 C1 114.79(13) . . ?
F1 P1 C7 103.70(10) . . ?
C13 P1 C7 111.64(13) . . ?
C1 P1 C7 113.41(12) . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H1 119.7 . . ?
C5 C4 H1 119.7 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H7 120.3 . . ?
C6 C5 H7 120.3 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H8 120.0 . . ?
C1 C6 H8 120.0 . . ?
C6 C1 C2 120.4(2) . . ?
C6 C1 P1 117.4(2) . . ?
C2 C1 P1 122.2(2) . . ?
C18 C13 C14 119.9(3) . . ?
C18 C13 P1 120.3(2) . . ?
C14 C13 P1 119.6(2) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H12 120.3 . . ?
C13 C14 H12 120.3 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H11 120.0 . . ?
C16 C15 H11 120.0 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H2 119.5 . . ?
C15 C16 H2 119.5 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H3 119.7 . . ?
C9 C10 H3 119.7 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H4 119.8 . . ?
C8 C9 H4 119.8 . . ?
C7 C8 C9 118.6(3) . . ?
C7 C8 H15 120.7 . . ?
C9 C8 H15 120.7 . . ?
C8 C7 C12 120.8(3) . . ?
C8 C7 P1 119.8(2) . . ?
C12 C7 P1 119.2(2) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H6 119.7 . . ?
C2 C3 H6 119.7 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H5 120.5 . . ?
C1 C2 H5 120.5 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H10 120.2 . . ?
C18 C17 H10 120.2 . . ?
C17 C18 C13 119.9(3) . . ?
C17 C18 H9 120.0 . . ?
C13 C18 H9 120.0 . . ?
C11 C12 C7 119.7(3) . . ?
C11 C12 H14 120.2 . . ?
C7 C12 H14 120.2 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H13 120.1 . . ?
C12 C11 H13 120.1 . . ?
F4 C22 C21 121.0(3) . . ?
F4 C22 C23 120.4(3) . . ?
C21 C22 C23 118.6(3) . . ?
F5 C23 C22 119.7(3) . . ?
F5 C23 C24 120.1(2) . . ?
C22 C23 C24 120.2(3) . . ?
F6 C24 C23 115.0(2) . . ?
F6 C24 C19 121.0(2) . . ?
C23 C24 C19 124.1(2) . . ?
C20 C19 C24 112.3(2) . . ?
C20 C19 B1 119.4(2) . . ?
C24 C19 B1 128.0(2) . . ?
C42 C37 C38 112.9(2) . . ?
C42 C37 B1 119.5(2) . . ?
C38 C37 B1 127.5(2) . . ?
F21 C42 C41 115.7(2) . . ?
F21 C42 C37 119.5(2) . . ?
C41 C42 C37 124.9(2) . . ?
F20 C41 C40 120.0(2) . . ?
F20 C41 C42 120.7(2) . . ?
C40 C41 C42 119.3(2) . . ?
F19 C40 C39 120.9(2) . . ?
F19 C40 C41 120.4(3) . . ?
C39 C40 C41 118.8(2) . . ?
F14 C34 C35 120.4(2) . . ?
F14 C34 C33 120.9(2) . . ?
C35 C34 C33 118.7(2) . . ?
F15 C35 C34 119.8(2) . . ?
F15 C35 C36 120.5(2) . . ?
C34 C35 C36 119.7(2) . . ?
F16 C36 C35 116.1(2) . . ?
F16 C36 C31 119.2(2) . . ?
C35 C36 C31 124.7(2) . . ?
C36 C31 C32 112.5(2) . . ?
C36 C31 B1 120.2(2) . . ?
C32 C31 B1 127.3(2) . . ?
F12 C32 C33 114.3(2) . . ?
F12 C32 C31 121.2(2) . . ?
C33 C32 C31 124.5(2) . . ?
F13 C33 C34 119.9(2) . . ?
F13 C33 C32 120.3(2) . . ?
C34 C33 C32 119.8(2) . . ?
F3 C21 C22 119.9(3) . . ?
F3 C21 C20 120.5(3) . . ?
C22 C21 C20 119.6(2) . . ?
F2 C20 C21 116.4(2) . . ?
F2 C20 C19 118.4(2) . . ?
C21 C20 C19 125.2(2) . . ?
F17 C38 C39 115.1(2) . . ?
F17 C38 C37 121.2(2) . . ?
C39 C38 C37 123.7(3) . . ?
F18 C39 C40 119.5(2) . . ?
F18 C39 C38 120.2(3) . . ?
C40 C39 C38 120.3(2) . . ?
C26 C25 C30 112.6(2) . . ?
C26 C25 B1 128.8(2) . . ?
C30 C25 B1 118.6(2) . . ?
F7 C26 C27 115.0(2) . . ?
F7 C26 C25 120.6(2) . . ?
C27 C26 C25 124.4(2) . . ?
F8 C27 C26 120.7(2) . . ?
F8 C27 C28 119.1(2) . . ?
C26 C27 C28 120.3(2) . . ?
F9 C28 C29 120.4(2) . . ?
F9 C28 C27 121.1(2) . . ?
C29 C28 C27 118.4(2) . . ?
F10 C29 C30 121.1(2) . . ?
F10 C29 C28 119.6(2) . . ?
C30 C29 C28 119.4(2) . . ?
F11 C30 C29 115.8(2) . . ?
F11 C30 C25 119.2(2) . . ?
C29 C30 C25 124.9(2) . . ?
C19 B1 C37 113.8(2) . . ?
C19 B1 C31 113.6(2) . . ?
C37 B1 C31 103.1(2) . . ?
C19 B1 C25 102.2(2) . . ?
C37 B1 C25 112.8(2) . . ?
C31 B1 C25 111.7(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
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C5 C6 C1 C2 0.3(4) . . . . ?
C5 C6 C1 P1 -178.6(2) . . . . ?
F1 P1 C1 C6 51.1(2) . . . . ?
C13 P1 C1 C6 168.2(2) . . . . ?
C7 P1 C1 C6 -61.8(3) . . . . ?
F1 P1 C1 C2 -127.8(2) . . . . ?
C13 P1 C1 C2 -10.7(3) . . . . ?
C7 P1 C1 C2 119.3(2) . . . . ?
F1 P1 C13 C18 -113.1(2) . . . . ?
C1 P1 C13 C18 130.3(2) . . . . ?
C7 P1 C13 C18 -0.5(2) . . . . ?
F1 P1 C13 C14 61.6(2) . . . . ?
C1 P1 C13 C14 -54.9(2) . . . . ?
C7 P1 C13 C14 174.2(2) . . . . ?
C18 C13 C14 C15 2.7(4) . . . . ?
P1 C13 C14 C15 -172.1(2) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C14 C15 C16 C17 -2.0(4) . . . . ?
C11 C10 C9 C8 -1.1(5) . . . . ?
C10 C9 C8 C7 0.1(5) . . . . ?
C9 C8 C7 C12 1.1(4) . . . . ?
C9 C8 C7 P1 -174.9(2) . . . . ?
F1 P1 C7 C8 -158.1(2) . . . . ?
C13 P1 C7 C8 87.6(3) . . . . ?
C1 P1 C7 C8 -44.0(3) . . . . ?
F1 P1 C7 C12 25.9(2) . . . . ?
C13 P1 C7 C12 -88.4(2) . . . . ?
C1 P1 C7 C12 140.0(2) . . . . ?
C5 C4 C3 C2 0.6(4) . . . . ?
C4 C3 C2 C1 -0.1(4) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
P1 C1 C2 C3 178.5(2) . . . . ?
C15 C16 C17 C18 3.0(4) . . . . ?
C16 C17 C18 C13 -1.1(4) . . . . ?
C14 C13 C18 C17 -1.7(4) . . . . ?
P1 C13 C18 C17 173.0(2) . . . . ?
C8 C7 C12 C11 -1.4(4) . . . . ?
P1 C7 C12 C11 174.6(2) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C7 C12 C11 C10 0.4(5) . . . . ?
F4 C22 C23 F5 -0.7(4) . . . . ?
C21 C22 C23 F5 -178.4(2) . . . . ?
F4 C22 C23 C24 178.8(2) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
F5 C23 C24 F6 1.5(4) . . . . ?
C22 C23 C24 F6 -177.9(2) . . . . ?
F5 C23 C24 C19 -179.9(3) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
F6 C24 C19 C20 176.6(2) . . . . ?
C23 C24 C19 C20 -1.9(4) . . . . ?
F6 C24 C19 B1 2.7(4) . . . . ?
C23 C24 C19 B1 -175.8(3) . . . . ?
C38 C37 C42 F21 179.2(2) . . . . ?
B1 C37 C42 F21 2.2(3) . . . . ?
C38 C37 C42 C41 -2.1(4) . . . . ?
B1 C37 C42 C41 -179.0(2) . . . . ?
F21 C42 C41 F20 -0.1(3) . . . . ?
C37 C42 C41 F20 -178.9(2) . . . . ?
F21 C42 C41 C40 178.2(2) . . . . ?
C37 C42 C41 C40 -0.5(4) . . . . ?
F20 C41 C40 F19 -0.6(4) . . . . ?
C42 C41 C40 F19 -179.0(2) . . . . ?
F20 C41 C40 C39 179.6(2) . . . . ?
C42 C41 C40 C39 1.2(4) . . . . ?
F14 C34 C35 F15 -1.3(4) . . . . ?
C33 C34 C35 F15 179.9(2) . . . . ?
F14 C34 C35 C36 179.6(2) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
F15 C35 C36 F16 2.5(4) . . . . ?
C34 C35 C36 F16 -178.4(2) . . . . ?
F15 C35 C36 C31 -175.9(2) . . . . ?
C34 C35 C36 C31 3.2(4) . . . . ?
F16 C36 C31 C32 176.7(2) . . . . ?
C35 C36 C31 C32 -5.0(4) . . . . ?
F16 C36 C31 B1 -0.6(4) . . . . ?
C35 C36 C31 B1 177.7(2) . . . . ?
C36 C31 C32 F12 -176.9(2) . . . . ?
B1 C31 C32 F12 0.2(4) . . . . ?
C36 C31 C32 C33 3.2(4) . . . . ?
B1 C31 C32 C33 -179.8(3) . . . . ?
F14 C34 C33 F13 -1.5(4) . . . . ?
C35 C34 C33 F13 177.3(3) . . . . ?
F14 C34 C33 C32 178.7(2) . . . . ?
C35 C34 C33 C32 -2.4(4) . . . . ?
F12 C32 C33 F13 0.7(4) . . . . ?
C31 C32 C33 F13 -179.4(2) . . . . ?
F12 C32 C33 C34 -179.6(2) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
F4 C22 C21 F3 1.3(4) . . . . ?
C23 C22 C21 F3 179.0(2) . . . . ?
F4 C22 C21 C20 -179.0(2) . . . . ?
C23 C22 C21 C20 -1.2(4) . . . . ?
F3 C21 C20 F2 -1.4(4) . . . . ?
C22 C21 C20 F2 178.8(2) . . . . ?
F3 C21 C20 C19 179.6(2) . . . . ?
C22 C21 C20 C19 -0.2(4) . . . . ?
C24 C19 C20 F2 -177.3(2) . . . . ?
B1 C19 C20 F2 -2.8(3) . . . . ?
C24 C19 C20 C21 1.7(4) . . . . ?
B1 C19 C20 C21 176.2(3) . . . . ?
C42 C37 C38 F17 -176.4(2) . . . . ?
B1 C37 C38 F17 0.3(4) . . . . ?
C42 C37 C38 C39 4.2(3) . . . . ?
B1 C37 C38 C39 -179.1(2) . . . . ?
F19 C40 C39 F18 -0.3(4) . . . . ?
C41 C40 C39 F18 179.5(2) . . . . ?
F19 C40 C39 C38 -179.0(2) . . . . ?
C41 C40 C39 C38 0.8(4) . . . . ?
F17 C38 C39 F18 -1.9(3) . . . . ?
C37 C38 C39 F18 177.6(2) . . . . ?
F17 C38 C39 C40 176.8(2) . . . . ?
C37 C38 C39 C40 -3.7(4) . . . . ?
C30 C25 C26 F7 177.0(2) . . . . ?
B1 C25 C26 F7 1.3(4) . . . . ?
C30 C25 C26 C27 -3.3(4) . . . . ?
B1 C25 C26 C27 -179.0(2) . . . . ?
F7 C26 C27 F8 0.5(3) . . . . ?
C25 C26 C27 F8 -179.2(2) . . . . ?
F7 C26 C27 C28 -179.3(2) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
F8 C27 C28 F9 0.0(4) . . . . ?
C26 C27 C28 F9 179.8(2) . . . . ?
F8 C27 C28 C29 -178.2(2) . . . . ?
C26 C27 C28 C29 1.6(4) . . . . ?
F9 C28 C29 F10 0.3(4) . . . . ?
C27 C28 C29 F10 178.5(2) . . . . ?
F9 C28 C29 C30 -179.7(2) . . . . ?
C27 C28 C29 C30 -1.5(4) . . . . ?
F10 C29 C30 F11 0.5(3) . . . . ?
C28 C29 C30 F11 -179.5(2) . . . . ?
F10 C29 C30 C25 178.8(2) . . . . ?
C28 C29 C30 C25 -1.2(4) . . . . ?
C26 C25 C30 F11 -178.3(2) . . . . ?
B1 C25 C30 F11 -2.1(3) . . . . ?
C26 C25 C30 C29 3.4(4) . . . . ?
B1 C25 C30 C29 179.6(2) . . . . ?
C20 C19 B1 C37 54.3(3) . . . . ?
C24 C19 B1 C37 -132.1(3) . . . . ?
C20 C19 B1 C31 172.0(2) . . . . ?
C24 C19 B1 C31 -14.5(4) . . . . ?
C20 C19 B1 C25 -67.6(3) . . . . ?
C24 C19 B1 C25 106.0(3) . . . . ?
C42 C37 B1 C19 -171.8(2) . . . . ?
C38 C37 B1 C19 11.7(4) . . . . ?
C42 C37 B1 C31 64.7(3) . . . . ?
C38 C37 B1 C31 -111.8(3) . . . . ?
C42 C37 B1 C25 -56.0(3) . . . . ?
C38 C37 B1 C25 127.6(3) . . . . ?
C36 C31 B1 C19 -51.9(3) . . . . ?
C32 C31 B1 C19 131.2(3) . . . . ?
C36 C31 B1 C37 71.7(3) . . . . ?
C32 C31 B1 C37 -105.1(3) . . . . ?
C36 C31 B1 C25 -166.9(2) . . . . ?
C32 C31 B1 C25 16.3(4) . . . . ?
C26 C25 B1 C19 108.4(3) . . . . ?
C30 C25 B1 C19 -67.0(3) . . . . ?
C26 C25 B1 C37 -14.1(4) . . . . ?
C30 C25 B1 C37 170.4(2) . . . . ?
C26 C25 B1 C31 -129.8(3) . . . . ?
C30 C25 B1 C31 54.8(3) . . . . ?


_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.048
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cbc001_0m
_database_code_depnum_ccdc_archive 'CCDC 1043999'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H27 B F17 P'
_chemical_formula_weight         752.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.1422(6)
_cell_length_b                   12.0791(7)
_cell_length_c                   12.5740(7)
_cell_angle_alpha                80.041(3)
_cell_angle_beta                 84.639(3)
_cell_angle_gamma                68.173(3)
_cell_volume                     1546.53(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5325
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      24.91

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24356
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         27.49
_reflns_number_total             7077
_reflns_number_gt                4322
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0576P)²+0.1445P] 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         7077
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.89382(5) 0.72399(5) 0.72466(5) 0.02545(16) Uani 1 1 d . . .
F4 F 0.24800(15) 0.69174(15) -0.01577(12) 0.0538(4) Uani 1 1 d . . .
F16 F 0.87052(15) 1.02219(14) 0.16298(13) 0.0552(4) Uani 1 1 d . . .
F10 F 0.39584(15) 0.81477(15) 0.73294(12) 0.0532(4) Uani 1 1 d . . .
F8 F 0.43108(14) 0.93169(13) 0.35936(11) 0.0490(4) Uani 1 1 d . . .
F9 F 0.34750(17) 0.98957(14) 0.55555(13) 0.0619(5) Uani 1 1 d . . .
F21 F 0.68803(12) 0.57491(11) 0.31568(10) 0.0354(3) Uani 1 1 d . . .
F18 F 0.81702(13) 0.69698(13) 0.39939(11) 0.0436(4) Uani 1 1 d . . .
F17 F 0.94611(14) 0.84595(15) 0.33751(12) 0.0522(4) Uani 1 1 d . . .
F15 F 0.65948(15) 1.04878(13) 0.05497(12) 0.0470(4) Uani 1 1 d . . .
F14 F 0.52917(12) 0.90244(11) 0.11343(10) 0.0356(3) Uani 1 1 d . . .
F6 F 0.66155(13) 0.62515(13) 0.09538(11) 0.0412(4) Uani 1 1 d . . .
F2 F 0.29357(12) 0.76965(13) 0.32693(11) 0.0405(4) Uani 1 1 d . . .
F3 F 0.14441(14) 0.76694(15) 0.17501(14) 0.0565(5) Uani 1 1 d . . .
F5 F 0.50915(14) 0.61832(14) -0.05274(11) 0.0480(4) Uani 1 1 d . . .
F12 F 0.61586(13) 0.52089(12) 0.51505(11) 0.0419(4) Uani 1 1 d . . .
F11 F 0.52481(15) 0.58032(15) 0.70753(12) 0.0525(4) Uani 1 1 d . . .
C30 C 1.0271(3) 0.4839(2) 0.8103(2) 0.0418(7) Uani 1 1 d . . .
H30A H 1.0287 0.4011 0.8261 0.063 Uiso 1 1 calc R . .
H30B H 1.0327 0.5117 0.8778 0.063 Uiso 1 1 calc R . .
H30C H 1.1007 0.4864 0.7620 0.063 Uiso 1 1 calc R . .
F20 F 0.78150(13) 0.78651(12) 0.63588(11) 0.0421(4) Uani 1 1 d . . .
C4 C 0.3256(2) 0.6930(2) 0.0601(2) 0.0352(6) Uani 1 1 d . . .
C5 C 0.4566(2) 0.6560(2) 0.04197(19) 0.0327(6) Uani 1 1 d . . .
C6 C 0.5330(2) 0.6588(2) 0.12042(19) 0.0307(6) Uani 1 1 d . . .
C1 C 0.4873(2) 0.69700(19) 0.22028(18) 0.0276(5) Uani 1 1 d . . .
B1 B 0.5927(3) 0.6939(2) 0.3047(2) 0.0289(6) Uani 1 1 d . . .
C13 C 0.6675(2) 0.7892(2) 0.25856(18) 0.0278(5) Uani 1 1 d . . .
C14 C 0.6336(2) 0.8820(2) 0.17214(18) 0.0275(5) Uani 1 1 d . . .
C15 C 0.6994(2) 0.9599(2) 0.13987(19) 0.0333(6) Uani 1 1 d . . .
C16 C 0.8064(2) 0.9461(2) 0.1942(2) 0.0361(6) Uani 1 1 d . . .
C10 C 0.4381(2) 0.7857(2) 0.6339(2) 0.0368(6) Uani 1 1 d . . .
C11 C 0.5038(2) 0.6681(2) 0.62079(19) 0.0338(6) Uani 1 1 d . . .
C12 C 0.5503(2) 0.6390(2) 0.51890(19) 0.0289(5) Uani 1 1 d . . .
C7 C 0.5310(2) 0.7238(2) 0.42599(18) 0.0280(5) Uani 1 1 d . . .
C8 C 0.4601(2) 0.8408(2) 0.44487(19) 0.0341(6) Uani 1 1 d . . .
C9 C 0.4147(2) 0.8733(2) 0.5446(2) 0.0384(6) Uani 1 1 d . . .
C18 C 0.7755(2) 0.7818(2) 0.31091(18) 0.0307(6) Uani 1 1 d . . .
C17 C 0.8444(2) 0.8572(2) 0.2810(2) 0.0349(6) Uani 1 1 d . . .
C3 C 0.2733(2) 0.7312(2) 0.1568(2) 0.0336(6) Uani 1 1 d . . .
C2 C 0.3542(2) 0.7315(2) 0.23408(19) 0.0301(5) Uani 1 1 d . . .
C24 C 1.1474(2) 0.7145(3) 0.7310(2) 0.0455(7) Uani 1 1 d . . .
H24A H 1.2234 0.7249 0.6913 0.068 Uiso 1 1 calc R . .
H24B H 1.1707 0.6311 0.7675 0.068 Uiso 1 1 calc R . .
H24C H 1.1172 0.7696 0.7848 0.068 Uiso 1 1 calc R . .
C23 C 1.0388(2) 0.7428(2) 0.65139(19) 0.0324(6) Uani 1 1 d . . .
C19 C 0.8297(2) 0.8125(2) 0.83764(19) 0.0343(6) Uani 1 1 d . . .
C22 C 0.8410(3) 0.9370(2) 0.8096(2) 0.0522(8) Uani 1 1 d . . .
H22A H 0.8066 0.9821 0.8703 0.078 Uiso 1 1 calc R . .
H22B H 0.7916 0.9811 0.7451 0.078 Uiso 1 1 calc R . .
H22C H 0.9321 0.9272 0.7955 0.078 Uiso 1 1 calc R . .
C21 C 0.6839(2) 0.8347(2) 0.8564(2) 0.0470(7) Uani 1 1 d . . .
H21A H 0.6496 0.8814 0.9161 0.070 Uiso 1 1 calc R . .
H21B H 0.6720 0.7571 0.8743 0.070 Uiso 1 1 calc R . .
H21C H 0.6377 0.8796 0.7906 0.070 Uiso 1 1 calc R . .
C20 C 0.9036(3) 0.7449(2) 0.9415(2) 0.0476(7) Uani 1 1 d . . .
H20A H 0.8685 0.7926 1.0004 0.071 Uiso 1 1 calc R . .
H20B H 0.9955 0.7325 0.9289 0.071 Uiso 1 1 calc R . .
H20C H 0.8936 0.6666 0.9610 0.071 Uiso 1 1 calc R . .
C27 C 0.9012(2) 0.5660(2) 0.75581(19) 0.0336(6) Uani 1 1 d . . .
C29 C 0.8890(3) 0.5209(2) 0.6505(2) 0.0483(7) Uani 1 1 d . . .
H29A H 0.8928 0.4374 0.6674 0.073 Uiso 1 1 calc R . .
H29B H 0.9602 0.5248 0.5998 0.073 Uiso 1 1 calc R . .
H29C H 0.8063 0.5721 0.6177 0.073 Uiso 1 1 calc R . .
C25 C 1.0034(3) 0.8722(2) 0.5904(2) 0.0557(8) Uani 1 1 d . . .
H25A H 1.0806 0.8817 0.5522 0.084 Uiso 1 1 calc R . .
H25B H 0.9702 0.9298 0.6420 0.084 Uiso 1 1 calc R . .
H25C H 0.9370 0.8876 0.5381 0.084 Uiso 1 1 calc R . .
C26 C 1.0880(2) 0.6574(2) 0.56537(19) 0.0369(6) Uani 1 1 d . . .
H26A H 1.1649 0.6678 0.5274 0.055 Uiso 1 1 calc R . .
H26B H 1.0201 0.6767 0.5135 0.055 Uiso 1 1 calc R . .
H26C H 1.1101 0.5737 0.6007 0.055 Uiso 1 1 calc R . .
C28 C 0.7871(3) 0.5561(3) 0.8310(2) 0.0556(8) Uani 1 1 d . . .
H28A H 0.7934 0.4718 0.8461 0.083 Uiso 1 1 calc R . .
H28B H 0.7054 0.6058 0.7958 0.083 Uiso 1 1 calc R . .
H28C H 0.7898 0.5845 0.8988 0.083 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 F20 1.6277(15) . ?
P1 C27 1.853(2) . ?
P1 C23 1.852(2) . ?
P1 C19 1.855(2) . ?
F4 C4 1.351(3) . ?
F16 C16 1.349(3) . ?
F10 C10 1.347(3) . ?
F8 C8 1.364(3) . ?
F9 C9 1.348(3) . ?
F21 B1 1.427(3) . ?
F18 C18 1.361(3) . ?
F17 C17 1.346(3) . ?
F15 C15 1.352(3) . ?
F14 C14 1.358(2) . ?
F6 C6 1.358(3) . ?
F2 C2 1.356(3) . ?
F3 C3 1.347(3) . ?
F5 C5 1.352(3) . ?
F12 C12 1.347(2) . ?
F11 C11 1.353(3) . ?
C30 C27 1.527(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C4 C5 1.368(3) . ?
C4 C3 1.376(3) . ?
C5 C6 1.374(3) . ?
C6 C1 1.398(3) . ?
C1 C2 1.386(3) . ?
C1 B1 1.642(4) . ?
B1 C7 1.654(3) . ?
B1 C13 1.658(4) . ?
C13 C14 1.386(3) . ?
C13 C18 1.392(3) . ?
C14 C15 1.383(3) . ?
C15 C16 1.371(3) . ?
C16 C17 1.366(4) . ?
C10 C11 1.367(3) . ?
C10 C9 1.373(4) . ?
C11 C12 1.389(3) . ?
C12 C7 1.389(3) . ?
C7 C8 1.388(3) . ?
C8 C9 1.374(3) . ?
C18 C17 1.381(4) . ?
C3 C2 1.386(3) . ?
C24 C23 1.544(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 C25 1.540(3) . ?
C23 C26 1.545(3) . ?
C19 C22 1.533(4) . ?
C19 C20 1.543(3) . ?
C19 C21 1.547(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 C28 1.541(3) . ?
C27 C29 1.551(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F20 P1 C27 103.52(10) . . ?
F20 P1 C23 103.40(10) . . ?
C27 P1 C23 114.60(11) . . ?
F20 P1 C19 103.31(9) . . ?
C27 P1 C19 114.33(11) . . ?
C23 P1 C19 115.45(11) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F4 C4 C5 120.6(2) . . ?
F4 C4 C3 120.2(2) . . ?
C5 C4 C3 119.2(2) . . ?
F5 C5 C4 119.8(2) . . ?
F5 C5 C6 120.9(2) . . ?
C4 C5 C6 119.2(2) . . ?
F6 C6 C5 116.1(2) . . ?
F6 C6 C1 119.0(2) . . ?
C5 C6 C1 124.9(2) . . ?
C2 C1 C6 112.9(2) . . ?
C2 C1 B1 128.7(2) . . ?
C6 C1 B1 118.4(2) . . ?
F21 B1 C1 106.38(18) . . ?
F21 B1 C7 108.72(19) . . ?
C1 B1 C7 114.40(19) . . ?
F21 B1 C13 107.57(18) . . ?
C1 B1 C13 112.56(19) . . ?
C7 B1 C13 106.98(18) . . ?
C14 C13 C18 113.0(2) . . ?
C14 C13 B1 127.6(2) . . ?
C18 C13 B1 119.4(2) . . ?
F14 C14 C15 115.4(2) . . ?
F14 C14 C13 120.4(2) . . ?
C15 C14 C13 124.2(2) . . ?
F15 C15 C16 119.9(2) . . ?
F15 C15 C14 120.5(2) . . ?
C16 C15 C14 119.6(2) . . ?
F16 C16 C17 121.0(2) . . ?
F16 C16 C15 119.7(2) . . ?
C17 C16 C15 119.3(2) . . ?
F10 C10 C11 120.2(2) . . ?
F10 C10 C9 120.7(2) . . ?
C11 C10 C9 119.1(2) . . ?
F11 C11 C10 119.8(2) . . ?
F11 C11 C12 120.2(2) . . ?
C10 C11 C12 120.0(2) . . ?
F12 C12 C7 121.2(2) . . ?
F12 C12 C11 115.3(2) . . ?
C7 C12 C11 123.5(2) . . ?
C12 C7 C8 113.3(2) . . ?
C12 C7 B1 124.8(2) . . ?
C8 C7 B1 121.7(2) . . ?
F8 C8 C9 116.2(2) . . ?
F8 C8 C7 118.9(2) . . ?
C9 C8 C7 124.9(2) . . ?
F9 C9 C8 120.9(2) . . ?
F9 C9 C10 119.9(2) . . ?
C8 C9 C10 119.2(2) . . ?
F18 C18 C17 116.1(2) . . ?
F18 C18 C13 119.3(2) . . ?
C17 C18 C13 124.6(2) . . ?
F17 C17 C16 119.8(2) . . ?
F17 C17 C18 121.0(2) . . ?
C16 C17 C18 119.2(2) . . ?
F3 C3 C4 119.3(2) . . ?
F3 C3 C2 121.1(2) . . ?
C4 C3 C2 119.6(2) . . ?
F2 C2 C1 120.8(2) . . ?
F2 C2 C3 115.1(2) . . ?
C1 C2 C3 124.1(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C23 C25 110.5(2) . . ?
C24 C23 C26 109.2(2) . . ?
C25 C23 C26 106.7(2) . . ?
C24 C23 P1 110.32(17) . . ?
C25 C23 P1 109.89(18) . . ?
C26 C23 P1 110.15(17) . . ?
C22 C19 C20 109.4(2) . . ?
C22 C19 C21 106.7(2) . . ?
C20 C19 C21 110.2(2) . . ?
C22 C19 P1 110.86(18) . . ?
C20 C19 P1 110.44(16) . . ?
C21 C19 P1 109.17(17) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 C27 C28 108.5(2) . . ?
C30 C27 C29 110.1(2) . . ?
C28 C27 C29 106.2(2) . . ?
C30 C27 P1 110.98(18) . . ?
C28 C27 P1 111.21(17) . . ?
C29 C27 P1 109.80(18) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.056
