# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_kor7s

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 O2 P, B F4'
_chemical_formula_sum            'C28 H24 B F4 O2 P'
_chemical_formula_weight         510.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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                   9.794(5)
_cell_length_b                   11.579(5)
_cell_length_c                   12.366(6)
_cell_angle_alpha                72.176(9)
_cell_angle_beta                 86.868(9)
_cell_angle_gamma                76.456(9)
_cell_volume                     1297.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5467
_cell_measurement_theta_min      2.514
_cell_measurement_theta_max      27.545

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9721
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 8.34
_diffrn_reflns_number            12288
_diffrn_reflns_av_R_equivalents  0.0094
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_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         1.73
_diffrn_reflns_theta_max         28.37
_reflns_number_total             6326
_reflns_number_gt                5327
_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, 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)+(0.0975P)²+0.1175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6326
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
B1 B 0.8789(3) 0.2201(4) 0.2263(3) 0.1027(10) Uani 1 1 d . . .
C1 C 0.58857(16) 0.58065(15) 0.25560(13) 0.0560(3) Uani 1 1 d . . .
C2 C 0.52965(15) 0.51845(15) 0.22277(13) 0.0555(3) Uani 1 1 d . . .
C3 C 0.45509(16) 0.44238(15) 0.18879(13) 0.0553(3) Uani 1 1 d . . .
C4 C 0.3510(2) 0.4966(2) 0.10569(19) 0.0800(5) Uani 1 1 d . . .
H4 H 0.3328 0.5817 0.0680 0.096 Uiso 1 1 calc R . .
C5 C 0.2745(3) 0.4220(3) 0.0797(2) 0.1035(8) Uani 1 1 d . . .
H5 H 0.2038 0.4574 0.0242 0.124 Uiso 1 1 calc R . .
C6 C 0.3010(3) 0.2981(3) 0.1339(3) 0.1027(8) Uani 1 1 d . . .
H6 H 0.2470 0.2496 0.1167 0.123 Uiso 1 1 calc R . .
C7 C 0.4067(3) 0.2437(2) 0.2138(2) 0.0926(7) Uani 1 1 d . . .
H7 H 0.4257 0.1582 0.2495 0.111 Uiso 1 1 calc R . .
C8 C 0.4851(2) 0.31578(18) 0.24148(16) 0.0702(4) Uani 1 1 d . . .
H8 H 0.5576 0.2791 0.2953 0.084 Uiso 1 1 calc R . .
C9 C 0.78421(14) 0.73503(14) 0.21471(11) 0.0497(3) Uani 1 1 d . . .
C10 C 0.81367(19) 0.84750(16) 0.20769(15) 0.0665(4) Uani 1 1 d . . .
H10 H 0.7648 0.8958 0.2514 0.080 Uiso 1 1 calc R . .
C11 C 0.9175(2) 0.8883(2) 0.13445(19) 0.0864(6) Uani 1 1 d . . .
H11 H 0.9401 0.9631 0.1305 0.104 Uiso 1 1 calc R . .
C12 C 0.9861(2) 0.8183(2) 0.06839(17) 0.0869(7) Uani 1 1 d . . .
H12 H 1.0547 0.8464 0.0192 0.104 Uiso 1 1 calc R . .
C13 C 0.95556(19) 0.7083(2) 0.07335(15) 0.0788(6) Uani 1 1 d . . .
H13 H 1.0019 0.6625 0.0267 0.095 Uiso 1 1 calc R . .
C14 C 0.85511(16) 0.66394(19) 0.14805(13) 0.0640(4) Uani 1 1 d . . .
H14 H 0.8357 0.5876 0.1533 0.077 Uiso 1 1 calc R . .
C15 C 0.73165(14) 0.58064(13) 0.44575(11) 0.0484(3) Uani 1 1 d . . .
C16 C 0.71983(18) 0.45784(15) 0.48896(15) 0.0644(4) Uani 1 1 d . . .
H16 H 0.6702 0.4251 0.4481 0.077 Uiso 1 1 calc R . .
C17 C 0.7812(2) 0.38469(19) 0.59180(18) 0.0821(6) Uani 1 1 d . . .
H17 H 0.7731 0.3025 0.6211 0.098 Uiso 1 1 calc R . .
C18 C 0.8547(2) 0.4336(2) 0.65116(16) 0.0818(6) Uani 1 1 d . . .
H18 H 0.8959 0.3834 0.7209 0.098 Uiso 1 1 calc R . .
C19 C 0.86941(19) 0.5546(2) 0.61070(14) 0.0705(5) Uani 1 1 d . . .
H19 H 0.9203 0.5856 0.6521 0.085 Uiso 1 1 calc R . .
C20 C 0.80710(15) 0.62953(15) 0.50717(12) 0.0541(3) Uani 1 1 d . . .
C21 C 0.8942(3) 0.8049(2) 0.5101(2) 0.1042(8) Uani 1 1 d . . .
H21A H 0.8559 0.8100 0.5821 0.156 Uiso 1 1 calc R . .
H21B H 0.8953 0.8871 0.4614 0.156 Uiso 1 1 calc R . .
H21C H 0.9883 0.7546 0.5214 0.156 Uiso 1 1 calc R . .
C22 C 0.51018(15) 0.79513(13) 0.32541(12) 0.0510(3) Uani 1 1 d . . .
C23 C 0.46934(18) 0.80853(17) 0.43078(15) 0.0660(4) Uani 1 1 d . . .
H23 H 0.5264 0.7638 0.4945 0.079 Uiso 1 1 calc R . .
C24 C 0.3436(2) 0.8886(2) 0.4409(2) 0.0846(6) Uani 1 1 d . . .
H24 H 0.3155 0.8977 0.5114 0.102 Uiso 1 1 calc R . .
C25 C 0.2607(2) 0.95448(18) 0.3459(2) 0.0833(6) Uani 1 1 d . . .
H25 H 0.1757 1.0075 0.3533 0.100 Uiso 1 1 calc R . .
C26 C 0.29952(18) 0.94427(16) 0.24080(18) 0.0702(5) Uani 1 1 d . . .
H26 H 0.2419 0.9903 0.1776 0.084 Uiso 1 1 calc R . .
C27 C 0.42526(16) 0.86490(14) 0.22910(14) 0.0566(3) Uani 1 1 d . . .
C28 C 0.3827(3) 0.8877(3) 0.0340(2) 0.1071(8) Uani 1 1 d . . .
H28A H 0.3058 0.8470 0.0515 0.161 Uiso 1 1 calc R . .
H28B H 0.4328 0.8678 -0.0292 0.161 Uiso 1 1 calc R . .
H28C H 0.3471 0.9763 0.0149 0.161 Uiso 1 1 calc R . .
F1A F 0.8354(13) 0.2955(12) 0.2851(13) 0.192(7) Uani 0.444(8) 1 d P . .
F1B F 0.9010(10) 0.3418(5) 0.1870(10) 0.231(4) Uani 0.556(8) 1 d P . .
F2A F 0.8292(7) 0.2165(11) 0.3242(4) 0.136(4) Uani 0.444(8) 1 d P . .
F2B F 0.8391(11) 0.1183(7) 0.3083(8) 0.284(5) Uani 0.556(8) 1 d P . .
F3A F 1.0028(7) 0.1523(7) 0.2156(7) 0.155(3) Uani 0.593(17) 1 d P . .
F3B F 1.0121(7) 0.1821(14) 0.2088(8) 0.173(5) Uani 0.407(17) 1 d P . .
F4A F 0.7993(6) 0.2609(11) 0.1326(3) 0.153(4) Uani 0.593(17) 1 d P . .
F4B F 0.7991(10) 0.1845(19) 0.1635(16) 0.179(6) Uani 0.407(17) 1 d P . .
O1 O 0.80943(14) 0.75002(12) 0.45869(11) 0.0723(3) Uani 1 1 d . . .
O2 O 0.47504(12) 0.84647(12) 0.13019(10) 0.0703(3) Uani 1 1 d . . .
P1 P 0.65569(3) 0.67565(3) 0.31076(3) 0.04385(12) 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
B1 F2A 1.272(6) . ?
B1 F1A 1.286(8) . ?
B1 F3A 1.306(6) . ?
B1 F3B 1.304(7) . ?
B1 F4A 1.329(5) . ?
B1 F4B 1.341(8) . ?
B1 F1B 1.408(7) . ?
B1 F2B 1.418(7) . ?
C1 C2 1.190(2) . ?
C1 P1 1.7189(16) . ?
C2 C3 1.431(2) . ?
C3 C8 1.376(3) . ?
C3 C4 1.382(3) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.353(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.375(2) . ?
C9 C14 1.387(2) . ?
C9 P1 1.7916(14) . ?
C10 C11 1.393(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.358(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.388(2) . ?
C15 C20 1.401(2) . ?
C15 P1 1.7828(15) . ?
C16 C17 1.372(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(2) . ?
C19 H19 0.9300 . ?
C20 O1 1.344(2) . ?
C21 O1 1.432(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.386(2) . ?
C22 C27 1.403(2) . ?
C22 P1 1.7831(16) . ?
C23 C24 1.382(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.366(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(2) . ?
C26 H26 0.9300 . ?
C27 O2 1.351(2) . ?
C28 O2 1.424(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
F1A F2A 0.909(16) . ?
F1A F1B 1.360(14) . ?
F2A F2B 1.194(9) . ?
F4A F4B 0.850(15) . ?

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
F2A B1 F1A 41.6(8) . . ?
F2A B1 F3B 123.3(6) . . ?
F1A B1 F3B 121.9(9) . . ?
F2A B1 F3A 120.7(6) . . ?
F1A B1 F3A 132.4(7) . . ?
F3B B1 F3A 16.0(8) . . ?
F2A B1 F4A 123.0(4) . . ?
F1A B1 F4A 107.4(6) . . ?
F3B B1 F4A 113.7(5) . . ?
F3A B1 F4A 113.7(5) . . ?
F2A B1 F4B 112.8(8) . . ?
F1A B1 F4B 126.4(7) . . ?
F3B B1 F4B 111.1(8) . . ?
F3A B1 F4B 101.1(6) . . ?
F4A B1 F4B 37.1(7) . . ?
F2A B1 F1B 101.6(7) . . ?
F1A B1 F1B 60.4(7) . . ?
F3B B1 F1B 86.5(8) . . ?
F3A B1 F1B 102.4(6) . . ?
F4A B1 F1B 81.9(7) . . ?
F4B B1 F1B 119.0(11) . . ?
F2A B1 F2B 52.4(4) . . ?
F1A B1 F2B 93.8(10) . . ?
F3B B1 F2B 106.1(7) . . ?
F3A B1 F2B 92.2(6) . . ?
F4A B1 F2B 112.1(7) . . ?
F4B B1 F2B 78.4(11) . . ?
F1B B1 F2B 153.9(7) . . ?
C2 C1 P1 173.29(14) . . ?
C1 C2 C3 177.02(15) . . ?
C8 C3 C4 120.43(16) . . ?
C8 C3 C2 119.63(15) . . ?
C4 C3 C2 119.92(16) . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.48(19) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 119.49(19) . . ?
C3 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C14 120.46(15) . . ?
C10 C9 P1 121.18(12) . . ?
C14 C9 P1 118.36(12) . . ?
C9 C10 C11 119.27(19) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 121.07(17) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.05(19) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 119.18(18) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C20 119.83(14) . . ?
C16 C15 P1 120.54(12) . . ?
C20 C15 P1 119.61(11) . . ?
C17 C16 C15 120.09(17) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.56(18) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 121.98(16) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 118.93(17) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
O1 C20 C19 125.49(15) . . ?
O1 C20 C15 114.89(13) . . ?
C19 C20 C15 119.61(15) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.85(14) . . ?
C23 C22 P1 121.59(12) . . ?
C27 C22 P1 117.98(12) . . ?
C24 C23 C22 119.84(17) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.47(19) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 121.82(17) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 119.47(18) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
O2 C27 C26 125.09(15) . . ?
O2 C27 C22 115.37(14) . . ?
C26 C27 C22 119.54(16) . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F2A F1A B1 68.4(7) . . ?
F2A F1A F1B 131.6(10) . . ?
B1 F1A F1B 64.2(6) . . ?
F1A F1B B1 55.3(4) . . ?
F1A F2A F2B 139.5(10) . . ?
F1A F2A B1 70.0(8) . . ?
F2B F2A B1 70.1(5) . . ?
F2A F2B B1 57.5(4) . . ?
F4B F4A B1 72.2(8) . . ?
F4A F4B B1 70.7(8) . . ?
C20 O1 C21 118.81(16) . . ?
C27 O2 C28 119.21(16) . . ?
C1 P1 C15 106.29(8) . . ?
C1 P1 C22 106.25(8) . . ?
C15 P1 C22 111.18(7) . . ?
C1 P1 C9 107.99(7) . . ?
C15 P1 C9 111.87(7) . . ?
C22 P1 C9 112.82(7) . . ?

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
P1 C1 C2 C3 -36(4) . . . . ?
C1 C2 C3 C8 -69(3) . . . . ?
C1 C2 C3 C4 109(3) . . . . ?
C8 C3 C4 C5 2.4(3) . . . . ?
C2 C3 C4 C5 -175.85(19) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 -1.5(4) . . . . ?
C5 C6 C7 C8 1.4(4) . . . . ?
C4 C3 C8 C7 -2.5(3) . . . . ?
C2 C3 C8 C7 175.74(17) . . . . ?
C6 C7 C8 C3 0.6(3) . . . . ?
C14 C9 C10 C11 -1.2(2) . . . . ?
P1 C9 C10 C11 178.00(13) . . . . ?
C9 C10 C11 C12 1.7(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C10 C9 C14 C13 -0.5(2) . . . . ?
P1 C9 C14 C13 -179.76(12) . . . . ?
C12 C13 C14 C9 1.8(3) . . . . ?
C20 C15 C16 C17 0.3(3) . . . . ?
P1 C15 C16 C17 178.59(15) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 O1 178.12(17) . . . . ?
C18 C19 C20 C15 -0.4(3) . . . . ?
C16 C15 C20 O1 -178.68(14) . . . . ?
P1 C15 C20 O1 3.05(18) . . . . ?
C16 C15 C20 C19 0.0(2) . . . . ?
P1 C15 C20 C19 -178.24(12) . . . . ?
C27 C22 C23 C24 1.4(3) . . . . ?
P1 C22 C23 C24 -169.66(15) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 O2 179.84(17) . . . . ?
C25 C26 C27 C22 0.7(3) . . . . ?
C23 C22 C27 O2 179.15(14) . . . . ?
P1 C22 C27 O2 -9.47(18) . . . . ?
C23 C22 C27 C26 -1.6(2) . . . . ?
P1 C22 C27 C26 169.76(12) . . . . ?
F3B B1 F1A F2A -105.9(12) . . . . ?
F3A B1 F1A F2A -90.7(15) . . . . ?
F4A B1 F1A F2A 120.3(9) . . . . ?
F4B B1 F1A F2A 84.1(15) . . . . ?
F1B B1 F1A F2A -170.1(11) . . . . ?
F2B B1 F1A F2A 5.7(10) . . . . ?
F2A B1 F1A F1B 170.1(11) . . . . ?
F3B B1 F1A F1B 64.2(8) . . . . ?
F3A B1 F1A F1B 79.4(10) . . . . ?
F4A B1 F1A F1B -69.6(8) . . . . ?
F4B B1 F1A F1B -105.9(15) . . . . ?
F2B B1 F1A F1B 175.8(7) . . . . ?
F2A F1A F1B B1 12.4(14) . . . . ?
F2A B1 F1B F1A -6.7(7) . . . . ?
F3B B1 F1B F1A -130.0(7) . . . . ?
F3A B1 F1B F1A -132.0(6) . . . . ?
F4A B1 F1B F1A 115.4(6) . . . . ?
F4B B1 F1B F1A 117.7(8) . . . . ?
F2B B1 F1B F1A -9.5(16) . . . . ?
B1 F1A F2A F2B -10.5(18) . . . . ?
F1B F1A F2A F2B -23(3) . . . . ?
F1B F1A F2A B1 -12.0(13) . . . . ?
F3B B1 F2A F1A 102.3(13) . . . . ?
F3A B1 F2A F1A 120.9(11) . . . . ?
F4A B1 F2A F1A -78.9(12) . . . . ?
F4B B1 F2A F1A -119.7(13) . . . . ?
F1B B1 F2A F1A 8.8(10) . . . . ?
F2B B1 F2A F1A -172.8(12) . . . . ?
F1A B1 F2A F2B 172.8(12) . . . . ?
F3B B1 F2A F2B -85.0(11) . . . . ?
F3A B1 F2A F2B -66.4(9) . . . . ?
F4A B1 F2A F2B 93.8(11) . . . . ?
F4B B1 F2A F2B 53.1(12) . . . . ?
F1B B1 F2A F2B -178.4(8) . . . . ?
F1A F2A F2B B1 10.5(18) . . . . ?
F1A B1 F2B F2A -4.8(8) . . . . ?
F3B B1 F2B F2A 119.9(8) . . . . ?
F3A B1 F2B F2A 127.9(7) . . . . ?
F4A B1 F2B F2A -115.4(8) . . . . ?
F4B B1 F2B F2A -131.2(7) . . . . ?
F1B B1 F2B F2A 3.5(17) . . . . ?
F2A B1 F4A F4B -84.8(14) . . . . ?
F1A B1 F4A F4B -127.9(14) . . . . ?
F3B B1 F4A F4B 94.1(13) . . . . ?
F3A B1 F4A F4B 76.7(12) . . . . ?
F1B B1 F4A F4B 176.7(11) . . . . ?
F2B B1 F4A F4B -26.3(12) . . . . ?
F2A B1 F4B F4A 115.0(12) . . . . ?
F1A B1 F4B F4A 69.2(18) . . . . ?
F3B B1 F4B F4A -101.8(10) . . . . ?
F3A B1 F4B F4A -114.8(10) . . . . ?
F1B B1 F4B F4A -3.8(13) . . . . ?
F2B B1 F4B F4A 155.3(10) . . . . ?
C19 C20 O1 C21 6.9(3) . . . . ?
C15 C20 O1 C21 -174.51(17) . . . . ?
C26 C27 O2 C28 -14.7(3) . . . . ?
C22 C27 O2 C28 164.42(19) . . . . ?
C2 C1 P1 C15 90.2(13) . . . . ?
C2 C1 P1 C22 -28.3(13) . . . . ?
C2 C1 P1 C9 -149.6(13) . . . . ?
C16 C15 P1 C1 -4.29(15) . . . . ?
C20 C15 P1 C1 173.97(11) . . . . ?
C16 C15 P1 C22 110.92(14) . . . . ?
C20 C15 P1 C22 -70.82(13) . . . . ?
C16 C15 P1 C9 -121.94(13) . . . . ?
C20 C15 P1 C9 56.32(13) . . . . ?
C23 C22 P1 C1 116.58(14) . . . . ?
C27 C22 P1 C1 -54.65(13) . . . . ?
C23 C22 P1 C15 1.34(15) . . . . ?
C27 C22 P1 C15 -169.88(11) . . . . ?
C23 C22 P1 C9 -125.27(13) . . . . ?
C27 C22 P1 C9 63.51(13) . . . . ?
C10 C9 P1 C1 152.77(13) . . . . ?
C14 C9 P1 C1 -27.99(14) . . . . ?
C10 C9 P1 C15 -90.60(14) . . . . ?
C14 C9 P1 C15 88.63(13) . . . . ?
C10 C9 P1 C22 35.65(14) . . . . ?
C14 C9 P1 C22 -145.12(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.044
_database_code_depnum_ccdc_archive 'CCDC 1000559'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_kor8o

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C34 H26 P, B F4)'
_chemical_formula_sum            'C34 H26 B F4 P'
_chemical_formula_weight         552.33

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           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

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

_cell_length_a                   20.732(3)
_cell_length_b                   19.775(3)
_cell_length_c                   13.7739(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5646.9(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6504
_cell_measurement_theta_min      2.283
_cell_measurement_theta_max      23.735

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9589
_exptl_absorpt_correction_T_max  0.9756
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 8.34
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31645
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         28.34
_reflns_number_total             11499
_reflns_number_gt                8569
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHELL, 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)+(0.0780P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_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   0.01(8)
_refine_ls_number_reflns         11499
_refine_ls_number_parameters     757
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001

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
B1 B 0.6228(2) 0.2522(2) 0.3091(3) 0.0624(11) Uani 1 1 d . . .
B2 B 0.2571(2) 0.2681(2) 0.8603(5) 0.0729(13) Uani 1 1 d . . .
C1 C 0.61546(12) 0.34752(13) 0.6311(2) 0.0375(6) Uani 1 1 d . . .
C2 C 0.62230(14) 0.28605(14) 0.5826(2) 0.0494(7) Uani 1 1 d . . .
H2 H 0.6005 0.2785 0.5245 0.059 Uiso 1 1 calc R . .
C3 C 0.66150(17) 0.23650(16) 0.6210(3) 0.0623(9) Uani 1 1 d . . .
H3 H 0.6661 0.1954 0.5888 0.075 Uiso 1 1 calc R . .
C4 C 0.69346(17) 0.24734(19) 0.7058(3) 0.0701(11) Uani 1 1 d . . .
H4 H 0.7209 0.2141 0.7299 0.084 Uiso 1 1 calc R . .
C5 C 0.68572(16) 0.30707(19) 0.7564(3) 0.0652(9) Uani 1 1 d . . .
H5 H 0.7069 0.3136 0.8152 0.078 Uiso 1 1 calc R . .
C6 C 0.64619(14) 0.35707(16) 0.7189(2) 0.0515(7) Uani 1 1 d . . .
H6 H 0.6403 0.3972 0.7530 0.062 Uiso 1 1 calc R . .
C7 C 0.48477(12) 0.37934(12) 0.5805(2) 0.0378(6) Uani 1 1 d . . .
C8 C 0.45443(15) 0.35698(14) 0.4971(3) 0.0486(7) Uani 1 1 d . . .
H8 H 0.4739 0.3635 0.4371 0.058 Uiso 1 1 calc R . .
C9 C 0.39536(15) 0.32505(16) 0.5025(3) 0.0563(9) Uani 1 1 d . . .
H9 H 0.3752 0.3097 0.4463 0.068 Uiso 1 1 calc R . .
C10 C 0.36672(15) 0.31608(15) 0.5906(3) 0.0597(9) Uani 1 1 d . . .
H10 H 0.3268 0.2948 0.5944 0.072 Uiso 1 1 calc R . .
C11 C 0.39654(15) 0.33833(16) 0.6745(3) 0.0531(8) Uani 1 1 d . . .
H11 H 0.3764 0.3324 0.7342 0.064 Uiso 1 1 calc R . .
C12 C 0.45596(14) 0.36925(15) 0.6701(2) 0.0441(7) Uani 1 1 d . . .
H12 H 0.4765 0.3832 0.7266 0.053 Uiso 1 1 calc R . .
C13 C 0.57616(13) 0.49023(13) 0.6364(2) 0.0396(6) Uani 1 1 d . . .
C14 C 0.63886(16) 0.51435(16) 0.6487(3) 0.0562(8) Uani 1 1 d . . .
H14 H 0.6740 0.4893 0.6270 0.067 Uiso 1 1 calc R . .
C15 C 0.6478(2) 0.5760(2) 0.6934(3) 0.0724(11) Uani 1 1 d . . .
H15 H 0.6895 0.5922 0.7033 0.087 Uiso 1 1 calc R . .
C16 C 0.5966(2) 0.61363(19) 0.7234(3) 0.0754(11) Uani 1 1 d . . .
H16 H 0.6035 0.6552 0.7532 0.090 Uiso 1 1 calc R . .
C17 C 0.5347(2) 0.59044(16) 0.7100(3) 0.0657(10) Uani 1 1 d . . .
H17 H 0.4999 0.6166 0.7302 0.079 Uiso 1 1 calc R . .
C18 C 0.52391(16) 0.52795(14) 0.6663(2) 0.0494(7) Uani 1 1 d . . .
H18 H 0.4821 0.5119 0.6574 0.059 Uiso 1 1 calc R . .
C19 C 0.59320(12) 0.41582(13) 0.4533(2) 0.0368(6) Uani 1 1 d . . .
H19 H 0.6117 0.3767 0.4281 0.044 Uiso 1 1 calc R . .
C20 C 0.59036(12) 0.46955(14) 0.39273(19) 0.0356(6) Uani 1 1 d . . .
C21 C 0.55599(13) 0.53429(14) 0.4144(2) 0.0394(6) Uani 1 1 d . . .
C22 C 0.49006(15) 0.53586(16) 0.4239(3) 0.0512(7) Uani 1 1 d . . .
H22 H 0.4661 0.4964 0.4167 0.061 Uiso 1 1 calc R . .
C23 C 0.45927(18) 0.59650(19) 0.4442(3) 0.0676(10) Uani 1 1 d . . .
H23 H 0.4146 0.5981 0.4501 0.081 Uiso 1 1 calc R . .
C24 C 0.4953(2) 0.65409(19) 0.4556(3) 0.0809(12) Uani 1 1 d . . .
H24 H 0.4748 0.6948 0.4695 0.097 Uiso 1 1 calc R . .
C25 C 0.5608(2) 0.65263(19) 0.4468(3) 0.0774(12) Uani 1 1 d . . .
H25 H 0.5847 0.6919 0.4557 0.093 Uiso 1 1 calc R . .
C26 C 0.59124(17) 0.59327(15) 0.4248(3) 0.0550(8) Uani 1 1 d . . .
H26 H 0.6358 0.5925 0.4168 0.066 Uiso 1 1 calc R . .
C27 C 0.62187(13) 0.46537(14) 0.3005(2) 0.0411(6) Uani 1 1 d . . .
C28 C 0.64673(13) 0.46177(15) 0.2230(2) 0.0440(7) Uani 1 1 d . . .
C29 C 0.67707(12) 0.45636(14) 0.1291(2) 0.0411(6) Uani 1 1 d . . .
C30 C 0.68025(17) 0.51173(17) 0.0678(3) 0.0645(9) Uani 1 1 d . . .
H30 H 0.6626 0.5528 0.0873 0.077 Uiso 1 1 calc R . .
C31 C 0.70922(19) 0.5067(2) -0.0217(3) 0.0721(10) Uani 1 1 d . . .
H31 H 0.7117 0.5442 -0.0622 0.086 Uiso 1 1 calc R . .
C32 C 0.73442(16) 0.44601(19) -0.0509(3) 0.0634(9) Uani 1 1 d . . .
H32 H 0.7538 0.4423 -0.1115 0.076 Uiso 1 1 calc R . .
C33 C 0.73128(14) 0.39120(17) 0.0081(3) 0.0537(8) Uani 1 1 d . . .
H33 H 0.7487 0.3503 -0.0125 0.064 Uiso 1 1 calc R . .
C34 C 0.70253(13) 0.39532(15) 0.0985(2) 0.0453(7) Uani 1 1 d . . .
H34 H 0.7003 0.3574 0.1383 0.054 Uiso 1 1 calc R . .
C35 C 0.49915(12) 0.10907(13) 0.1263(2) 0.0387(6) Uani 1 1 d . . .
C36 C 0.46857(14) 0.13122(14) 0.0415(2) 0.0450(7) Uani 1 1 d . . .
H36 H 0.4828 0.1162 -0.0188 0.054 Uiso 1 1 calc R . .
C37 C 0.41776(16) 0.17496(15) 0.0475(3) 0.0529(8) Uani 1 1 d . . .
H37 H 0.3971 0.1896 -0.0086 0.063 Uiso 1 1 calc R . .
C38 C 0.39718(16) 0.19726(16) 0.1368(3) 0.0627(10) Uani 1 1 d . . .
H38 H 0.3625 0.2270 0.1405 0.075 Uiso 1 1 calc R . .
C39 C 0.42689(17) 0.17634(19) 0.2201(3) 0.0686(10) Uani 1 1 d . . .
H39 H 0.4126 0.1920 0.2801 0.082 Uiso 1 1 calc R . .
C40 C 0.47790(16) 0.13210(16) 0.2151(3) 0.0554(8) Uani 1 1 d . . .
H40 H 0.4981 0.1177 0.2718 0.066 Uiso 1 1 calc R . .
C41 C 0.62650(13) 0.10152(14) 0.0443(2) 0.0407(6) Uani 1 1 d . . .
C42 C 0.67109(18) 0.06998(17) -0.0152(3) 0.0742(12) Uani 1 1 d . . .
H42 H 0.6700 0.0234 -0.0240 0.089 Uiso 1 1 calc R . .
C43 C 0.71708(18) 0.1086(2) -0.0612(3) 0.0831(13) Uani 1 1 d . . .
H43 H 0.7481 0.0874 -0.0994 0.100 Uiso 1 1 calc R . .
C44 C 0.71820(17) 0.1771(2) -0.0520(3) 0.0661(10) Uani 1 1 d . . .
H44 H 0.7500 0.2024 -0.0828 0.079 Uiso 1 1 calc R . .
C45 C 0.6720(2) 0.2083(2) 0.0031(4) 0.0939(15) Uani 1 1 d . . .
H45 H 0.6716 0.2552 0.0078 0.113 Uiso 1 1 calc R . .
C46 C 0.6264(2) 0.17107(18) 0.0512(3) 0.0775(12) Uani 1 1 d . . .
H46 H 0.5953 0.1927 0.0887 0.093 Uiso 1 1 calc R . .
C47 C 0.54941(13) -0.02389(12) 0.0598(2) 0.0377(6) Uani 1 1 d . . .
C48 C 0.59794(15) -0.07278(15) 0.0520(3) 0.0533(8) Uani 1 1 d . . .
H48 H 0.6393 -0.0638 0.0746 0.064 Uiso 1 1 calc R . .
C49 C 0.58377(19) -0.13457(17) 0.0103(3) 0.0655(10) Uani 1 1 d . . .
H49 H 0.6160 -0.1670 0.0040 0.079 Uiso 1 1 calc R . .
C50 C 0.52272(18) -0.14851(16) -0.0217(3) 0.0606(9) Uani 1 1 d . . .
H50 H 0.5136 -0.1903 -0.0494 0.073 Uiso 1 1 calc R . .
C51 C 0.47546(17) -0.10130(16) -0.0130(3) 0.0587(9) Uani 1 1 d . . .
H51 H 0.4340 -0.1112 -0.0345 0.070 Uiso 1 1 calc R . .
C52 C 0.48825(15) -0.03853(15) 0.0276(2) 0.0497(8) Uani 1 1 d . . .
H52 H 0.4556 -0.0065 0.0331 0.060 Uiso 1 1 calc R . .
C53 C 0.60592(13) 0.04303(13) 0.2313(2) 0.0393(6) Uani 1 1 d . . .
H53 H 0.6339 0.0770 0.2515 0.047 Uiso 1 1 calc R . .
C54 C 0.59885(12) -0.00901(13) 0.2922(2) 0.0381(6) Uani 1 1 d . . .
C55 C 0.55143(13) -0.06548(14) 0.2836(2) 0.0409(6) Uani 1 1 d . . .
C56 C 0.57364(16) -0.13224(15) 0.2865(3) 0.0536(8) Uani 1 1 d . . .
H56 H 0.6176 -0.1409 0.2912 0.064 Uiso 1 1 calc R . .
C57 C 0.5303(2) -0.18525(18) 0.2825(3) 0.0701(10) Uani 1 1 d . . .
H57 H 0.5454 -0.2295 0.2823 0.084 Uiso 1 1 calc R . .
C58 C 0.4659(2) -0.1731(2) 0.2789(3) 0.0766(12) Uani 1 1 d . . .
H58 H 0.4370 -0.2090 0.2774 0.092 Uiso 1 1 calc R . .
C59 C 0.44346(17) -0.1080(2) 0.2773(3) 0.0756(12) Uani 1 1 d . . .
H59 H 0.3993 -0.0999 0.2748 0.091 Uiso 1 1 calc R . .
C60 C 0.48625(15) -0.05374(17) 0.2794(3) 0.0568(8) Uani 1 1 d . . .
H60 H 0.4707 -0.0096 0.2781 0.068 Uiso 1 1 calc R . .
C61 C 0.63857(13) -0.01380(14) 0.3766(2) 0.0408(6) Uani 1 1 d . . .
C62 C 0.66636(14) -0.02614(15) 0.4518(2) 0.0454(7) Uani 1 1 d . . .
C63 C 0.69565(14) -0.04340(17) 0.5429(2) 0.0499(7) Uani 1 1 d . . .
C64 C 0.72763(15) -0.10432(19) 0.5526(3) 0.0638(9) Uani 1 1 d . . .
H64 H 0.7341 -0.1318 0.4987 0.077 Uiso 1 1 calc R . .
C65 C 0.7500(2) -0.1242(2) 0.6431(4) 0.0826(13) Uani 1 1 d . . .
H65 H 0.7711 -0.1654 0.6501 0.099 Uiso 1 1 calc R . .
C66 C 0.7410(2) -0.0837(3) 0.7213(4) 0.0979(16) Uani 1 1 d . . .
H66 H 0.7560 -0.0976 0.7818 0.117 Uiso 1 1 calc R . .
C67 C 0.7109(3) -0.0238(3) 0.7130(4) 0.1087(17) Uani 1 1 d . . .
H67 H 0.7051 0.0034 0.7674 0.130 Uiso 1 1 calc R . .
C68 C 0.6880(2) -0.0021(2) 0.6212(3) 0.0905(13) Uani 1 1 d . . .
H68 H 0.6680 0.0397 0.6145 0.109 Uiso 1 1 calc R . .
F1 F 0.67004(9) 0.28967(10) 0.35362(17) 0.0709(6) Uani 1 1 d . . .
F2 F 0.61271(19) 0.27737(18) 0.2167(2) 0.1383(12) Uani 1 1 d . . .
F3 F 0.6384(2) 0.18862(13) 0.3061(4) 0.1775(19) Uani 1 1 d . . .
F4 F 0.56530(12) 0.26304(17) 0.3563(3) 0.1205(11) Uani 1 1 d . . .
F5 F 0.30897(14) 0.23500(17) 0.8365(3) 0.1423(14) Uani 1 1 d . . .
F6B F 0.247(2) 0.3213(18) 0.905(4) 0.13(3) Uani 0.10 1 d P . .
F6A F 0.2037(3) 0.2344(4) 0.8659(7) 0.205(4) Uani 0.90 1 d P . .
F7A F 0.2425(8) 0.3098(11) 0.8022(19) 0.298(12) Uani 0.50 1 d P . .
F7B F 0.2737(5) 0.2800(8) 0.9584(8) 0.170(4) Uani 0.50 1 d P . .
F8A F 0.2629(5) 0.3332(5) 0.8715(13) 0.132(5) Uani 0.50 1 d P . .
F8B F 0.2252(11) 0.2330(8) 0.9242(19) 0.160(13) Uani 0.25 1 d P . .
F8C F 0.2453(13) 0.2700(8) 0.7572(13) 0.148(9) Uani 0.25 1 d P . .
P1 P 0.56581(3) 0.41104(3) 0.57516(5) 0.03350(15) Uani 1 1 d . . .
P2 P 0.56836(3) 0.05557(3) 0.11584(5) 0.03556(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
B1 F3 1.299(5) . ?
B1 F1 1.372(4) . ?
B1 F4 1.375(5) . ?
B1 F2 1.382(5) . ?
B2 F7A 1.188(11) . ?
B2 F6B 1.23(3) . ?
B2 F6A 1.294(7) . ?
B2 F5 1.301(5) . ?
B2 F8B 1.301(11) . ?
B2 F8A 1.302(10) . ?
B2 F7B 1.414(11) . ?
B2 F8C 1.441(19) . ?
C1 C6 1.380(4) . ?
C1 C2 1.395(4) . ?
C1 P1 1.798(3) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.382(4) . ?
C7 C12 1.385(4) . ?
C7 P1 1.795(3) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.378(4) . ?
C13 C14 1.395(4) . ?
C13 P1 1.792(3) . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.360(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.352(4) . ?
C19 P1 1.775(3) . ?
C19 H19 0.9300 . ?
C20 C27 1.431(4) . ?
C20 C21 1.495(4) . ?
C21 C22 1.373(4) . ?
C21 C26 1.384(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.187(4) . ?
C28 C29 1.443(4) . ?
C29 C34 1.383(4) . ?
C29 C30 1.385(4) . ?
C30 C31 1.375(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.368(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.356(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.378(4) . ?
C35 C36 1.400(4) . ?
C35 P2 1.788(3) . ?
C36 C37 1.366(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.374(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.367(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.374(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.379(4) . ?
C41 C42 1.384(5) . ?
C41 P2 1.802(3) . ?
C42 C43 1.376(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.361(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.369(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.370(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.374(4) . ?
C47 C48 1.399(4) . ?
C47 P2 1.794(3) . ?
C48 C49 1.381(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.368(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.359(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.387(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.336(4) . ?
C53 P2 1.788(3) . ?
C53 H53 0.9300 . ?
C54 C61 1.428(4) . ?
C54 C55 1.492(4) . ?
C55 C60 1.372(4) . ?
C55 C56 1.399(4) . ?
C56 C57 1.381(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.358(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.369(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.392(5) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.210(4) . ?
C62 C63 1.436(4) . ?
C63 C68 1.362(5) . ?
C63 C64 1.382(5) . ?
C64 C65 1.386(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.355(7) . ?
C65 H65 0.9300 . ?
C66 C67 1.344(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.418(6) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
F6B F8A 0.61(4) . ?
F6B F7B 1.24(7) . ?
F6B F7A 1.43(6) . ?
F6A F8B 0.92(3) . ?
F7A F8C 1.00(3) . ?
F7A F8A 1.14(3) . ?
F7B F8B 1.45(3) . ?
F7B F8A 1.609(17) . ?

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
F3 B1 F1 111.0(4) . . ?
F3 B1 F4 112.5(4) . . ?
F1 B1 F4 108.9(3) . . ?
F3 B1 F2 110.9(4) . . ?
F1 B1 F2 109.0(3) . . ?
F4 B1 F2 104.4(4) . . ?
F7A B2 F6B 72(3) . . ?
F7A B2 F6A 100.4(11) . . ?
F6B B2 F6A 105.2(15) . . ?
F7A B2 F5 112.9(11) . . ?
F6B B2 F5 134(2) . . ?
F6A B2 F5 117.6(5) . . ?
F7A B2 F8B 134.1(13) . . ?
F6B B2 F8B 92(2) . . ?
F6A B2 F8B 41.4(13) . . ?
F5 B2 F8B 108.8(8) . . ?
F7A B2 F8A 54.4(13) . . ?
F6B B2 F8A 27.7(17) . . ?
F6A B2 F8A 125.5(7) . . ?
F5 B2 F8A 116.8(7) . . ?
F8B B2 F8A 119.6(12) . . ?
F7A B2 F7B 126.2(14) . . ?
F6B B2 F7B 55(3) . . ?
F6A B2 F7B 103.7(7) . . ?
F5 B2 F7B 97.1(6) . . ?
F8B B2 F7B 64.3(13) . . ?
F8A B2 F7B 72.6(8) . . ?
F7A B2 F8C 43.5(14) . . ?
F6B B2 F8C 116(3) . . ?
F6A B2 F8C 85.8(11) . . ?
F5 B2 F8C 84.6(11) . . ?
F8B B2 F8C 126.5(18) . . ?
F8A B2 F8C 96.1(10) . . ?
F7B B2 F8C 168.0(11) . . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 P1 123.0(2) . . ?
C2 C1 P1 117.5(2) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C12 119.8(3) . . ?
C8 C7 P1 120.3(2) . . ?
C12 C7 P1 119.4(2) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 119.3(3) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C18 C13 C14 120.8(3) . . ?
C18 C13 P1 121.3(2) . . ?
C14 C13 P1 117.9(2) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 118.9(3) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 P1 127.7(2) . . ?
C20 C19 H19 116.2 . . ?
P1 C19 H19 116.2 . . ?
C19 C20 C27 118.9(2) . . ?
C19 C20 C21 124.8(2) . . ?
C27 C20 C21 116.4(2) . . ?
C22 C21 C26 119.8(3) . . ?
C22 C21 C20 120.8(3) . . ?
C26 C21 C20 119.4(3) . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 C20 178.6(3) . . ?
C27 C28 C29 179.2(3) . . ?
C34 C29 C30 119.1(3) . . ?
C34 C29 C28 120.3(3) . . ?
C30 C29 C28 120.6(3) . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 119.4(3) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
C40 C35 C36 119.5(3) . . ?
C40 C35 P2 121.6(2) . . ?
C36 C35 P2 118.7(2) . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 119.8(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C35 120.1(3) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C46 C41 C42 119.4(3) . . ?
C46 C41 P2 117.7(2) . . ?
C42 C41 P2 122.9(2) . . ?
C43 C42 C41 119.1(3) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C42 121.4(4) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 119.3(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 120.6(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.1(4) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C52 C47 C48 119.6(3) . . ?
C52 C47 P2 121.7(2) . . ?
C48 C47 P2 118.7(2) . . ?
C49 C48 C47 119.3(3) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 120.0(3) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.8(3) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C47 C52 C51 119.7(3) . . ?
C47 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 P2 128.1(2) . . ?
C54 C53 H53 115.9 . . ?
P2 C53 H53 115.9 . . ?
C53 C54 C61 119.9(2) . . ?
C53 C54 C55 126.8(2) . . ?
C61 C54 C55 113.3(2) . . ?
C60 C55 C56 119.0(3) . . ?
C60 C55 C54 121.7(3) . . ?
C56 C55 C54 119.1(3) . . ?
C57 C56 C55 120.1(3) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C58 C57 C56 120.4(4) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 120.1(3) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C60 120.5(3) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C55 C60 C59 119.9(3) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C62 C61 C54 170.0(3) . . ?
C61 C62 C63 176.2(3) . . ?
C68 C63 C64 120.2(3) . . ?
C68 C63 C62 120.0(3) . . ?
C64 C63 C62 119.7(3) . . ?
C63 C64 C65 119.6(4) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 120.1(4) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 121.1(4) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C66 C67 C68 119.9(5) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C63 C68 C67 119.1(4) . . ?
C63 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
F8A F6B F7B 117(6) . . ?
F8A F6B B2 82(3) . . ?
F7B F6B B2 70(2) . . ?
F8A F6B F7A 50(5) . . ?
F7B F6B F7A 121(2) . . ?
B2 F6B F7A 52.3(18) . . ?
F8B F6A B2 69.7(10) . . ?
F8C F7A F8A 144.4(19) . . ?
F8C F7A B2 81.8(15) . . ?
F8A F7A B2 67.9(11) . . ?
F8C F7A F6B 137(2) . . ?
F8A F7A F6B 24.3(13) . . ?
B2 F7A F6B 55(2) . . ?
F6B F7B B2 55.1(19) . . ?
F6B F7B F8B 85(2) . . ?
B2 F7B F8B 54.1(8) . . ?
F6B F7B F8A 19.8(10) . . ?
B2 F7B F8A 50.5(6) . . ?
F8B F7B F8A 94.6(10) . . ?
F6B F8A F7A 106(6) . . ?
F6B F8A B2 70(3) . . ?
F7A F8A B2 57.7(7) . . ?
F6B F8A F7B 43(6) . . ?
F7A F8A F7B 114.1(11) . . ?
B2 F8A F7B 56.9(7) . . ?
F6A F8B B2 68.8(10) . . ?
F6A F8B F7B 127.0(12) . . ?
B2 F8B F7B 61.6(9) . . ?
F7A F8C B2 54.7(12) . . ?
C19 P1 C13 111.14(13) . . ?
C19 P1 C7 110.91(13) . . ?
C13 P1 C7 113.47(12) . . ?
C19 P1 C1 105.04(13) . . ?
C13 P1 C1 109.88(13) . . ?
C7 P1 C1 105.93(12) . . ?
C53 P2 C35 111.07(13) . . ?
C53 P2 C47 110.90(13) . . ?
C35 P2 C47 112.16(12) . . ?
C53 P2 C41 105.34(13) . . ?
C35 P2 C41 106.41(13) . . ?
C47 P2 C41 110.65(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.3(4) . . . . ?
P1 C1 C2 C3 178.0(2) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C2 C1 C6 C5 2.8(4) . . . . ?
P1 C1 C6 C5 -177.6(2) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C12 C7 C8 C9 0.4(4) . . . . ?
P1 C7 C8 C9 172.1(2) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C11 C12 C7 1.6(5) . . . . ?
C8 C7 C12 C11 -1.5(4) . . . . ?
P1 C7 C12 C11 -173.2(2) . . . . ?
C18 C13 C14 C15 1.6(5) . . . . ?
P1 C13 C14 C15 178.4(3) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C14 C13 C18 C17 -0.7(5) . . . . ?
P1 C13 C18 C17 -177.4(3) . . . . ?
C16 C17 C18 C13 -0.4(5) . . . . ?
P1 C19 C20 C27 172.9(2) . . . . ?
P1 C19 C20 C21 -7.4(4) . . . . ?
C19 C20 C21 C22 -65.7(4) . . . . ?
C27 C20 C21 C22 113.9(3) . . . . ?
C19 C20 C21 C26 114.4(3) . . . . ?
C27 C20 C21 C26 -65.9(4) . . . . ?
C26 C21 C22 C23 -0.3(5) . . . . ?
C20 C21 C22 C23 179.9(3) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
C24 C25 C26 C21 -2.0(6) . . . . ?
C22 C21 C26 C25 1.6(5) . . . . ?
C20 C21 C26 C25 -178.5(3) . . . . ?
C19 C20 C27 C28 106(13) . . . . ?
C21 C20 C27 C28 -74(13) . . . . ?
C20 C27 C28 C29 -94(24) . . . . ?
C27 C28 C29 C34 -5(22) . . . . ?
C27 C28 C29 C30 174(100) . . . . ?
C34 C29 C30 C31 -1.1(5) . . . . ?
C28 C29 C30 C31 179.9(3) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?
C30 C31 C32 C33 -0.4(6) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C32 C33 C34 C29 -0.4(5) . . . . ?
C30 C29 C34 C33 0.9(4) . . . . ?
C28 C29 C34 C33 179.9(3) . . . . ?
C40 C35 C36 C37 -0.5(4) . . . . ?
P2 C35 C36 C37 -176.5(2) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C36 C37 C38 C39 0.1(5) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C38 C39 C40 C35 0.2(5) . . . . ?
C36 C35 C40 C39 0.2(5) . . . . ?
P2 C35 C40 C39 176.1(3) . . . . ?
C46 C41 C42 C43 4.3(6) . . . . ?
P2 C41 C42 C43 -174.8(3) . . . . ?
C41 C42 C43 C44 -2.3(7) . . . . ?
C42 C43 C44 C45 -1.0(7) . . . . ?
C43 C44 C45 C46 2.3(8) . . . . ?
C44 C45 C46 C41 -0.2(8) . . . . ?
C42 C41 C46 C45 -3.0(7) . . . . ?
P2 C41 C46 C45 176.1(4) . . . . ?
C52 C47 C48 C49 1.2(5) . . . . ?
P2 C47 C48 C49 179.0(3) . . . . ?
C47 C48 C49 C50 -1.0(6) . . . . ?
C48 C49 C50 C51 0.2(6) . . . . ?
C49 C50 C51 C52 0.4(6) . . . . ?
C48 C47 C52 C51 -0.6(5) . . . . ?
P2 C47 C52 C51 -178.3(3) . . . . ?
C50 C51 C52 C47 -0.2(5) . . . . ?
P2 C53 C54 C61 172.9(2) . . . . ?
P2 C53 C54 C55 -8.1(4) . . . . ?
C53 C54 C55 C60 -57.8(4) . . . . ?
C61 C54 C55 C60 121.2(3) . . . . ?
C53 C54 C55 C56 126.7(3) . . . . ?
C61 C54 C55 C56 -54.3(4) . . . . ?
C60 C55 C56 C57 1.8(5) . . . . ?
C54 C55 C56 C57 177.5(3) . . . . ?
C55 C56 C57 C58 -2.1(6) . . . . ?
C56 C57 C58 C59 1.2(6) . . . . ?
C57 C58 C59 C60 0.0(6) . . . . ?
C56 C55 C60 C59 -0.6(5) . . . . ?
C54 C55 C60 C59 -176.1(3) . . . . ?
C58 C59 C60 C55 -0.3(6) . . . . ?
C53 C54 C61 C62 173.7(17) . . . . ?
C55 C54 C61 C62 -5.4(19) . . . . ?
C54 C61 C62 C63 -18(7) . . . . ?
C61 C62 C63 C68 -92(5) . . . . ?
C61 C62 C63 C64 84(5) . . . . ?
C68 C63 C64 C65 2.2(5) . . . . ?
C62 C63 C64 C65 -173.2(3) . . . . ?
C63 C64 C65 C66 -0.7(6) . . . . ?
C64 C65 C66 C67 -0.4(7) . . . . ?
C65 C66 C67 C68 0.0(8) . . . . ?
C64 C63 C68 C67 -2.5(6) . . . . ?
C62 C63 C68 C67 172.8(4) . . . . ?
C66 C67 C68 C63 1.5(8) . . . . ?
F7A B2 F6B F8A -45(6) . . . . ?
F6A B2 F6B F8A -141(6) . . . . ?
F5 B2 F6B F8A 61(9) . . . . ?
F8B B2 F6B F8A 179(7) . . . . ?
F7B B2 F6B F8A 123(7) . . . . ?
F8C B2 F6B F8A -48(7) . . . . ?
F7A B2 F6B F7B -167.4(19) . . . . ?
F6A B2 F6B F7B 96.3(17) . . . . ?
F5 B2 F6B F7B -62(3) . . . . ?
F8B B2 F6B F7B 56.5(17) . . . . ?
F8A B2 F6B F7B -123(7) . . . . ?
F8C B2 F6B F7B -171.0(14) . . . . ?
F6A B2 F6B F7A -96.3(14) . . . . ?
F5 B2 F6B F7A 105(3) . . . . ?
F8B B2 F6B F7A -136.1(16) . . . . ?
F8A B2 F6B F7A 45(6) . . . . ?
F7B B2 F6B F7A 167.4(19) . . . . ?
F8C B2 F6B F7A -4(2) . . . . ?
F7A B2 F6A F8B -149.6(18) . . . . ?
F6B B2 F6A F8B -75(4) . . . . ?
F5 B2 F6A F8B 87.6(13) . . . . ?
F8A B2 F6A F8B -96.2(17) . . . . ?
F7B B2 F6A F8B -18.1(13) . . . . ?
F8C B2 F6A F8B 169.3(15) . . . . ?
F6B B2 F7A F8C -175(3) . . . . ?
F6A B2 F7A F8C -73(2) . . . . ?
F5 B2 F7A F8C 54(2) . . . . ?
F8B B2 F7A F8C -100(3) . . . . ?
F8A B2 F7A F8C 161(2) . . . . ?
F7B B2 F7A F8C 171.9(18) . . . . ?
F6B B2 F7A F8A 23.7(18) . . . . ?
F6A B2 F7A F8A 126.5(11) . . . . ?
F5 B2 F7A F8A -107.4(12) . . . . ?
F8B B2 F7A F8A 99(2) . . . . ?
F7B B2 F7A F8A 10.9(17) . . . . ?
F8C B2 F7A F8A -161(2) . . . . ?
F6A B2 F7A F6B 102.8(19) . . . . ?
F5 B2 F7A F6B -131.2(19) . . . . ?
F8B B2 F7A F6B 75(3) . . . . ?
F8A B2 F7A F6B -23.7(18) . . . . ?
F7B B2 F7A F6B -13(2) . . . . ?
F8C B2 F7A F6B 175(3) . . . . ?
F8A F6B F7A F8C 122(6) . . . . ?
F7B F6B F7A F8C 21(6) . . . . ?
B2 F6B F7A F8C 7(4) . . . . ?
F7B F6B F7A F8A -101(7) . . . . ?
B2 F6B F7A F8A -115(6) . . . . ?
F8A F6B F7A B2 115(6) . . . . ?
F7B F6B F7A B2 14(2) . . . . ?
F8A F6B F7B B2 -70(6) . . . . ?
F7A F6B F7B B2 -12(2) . . . . ?
F8A F6B F7B F8B -118(6) . . . . ?
B2 F6B F7B F8B -48.8(12) . . . . ?
F7A F6B F7B F8B -60(3) . . . . ?
B2 F6B F7B F8A 70(6) . . . . ?
F7A F6B F7B F8A 58(4) . . . . ?
F7A B2 F7B F6B 15(2) . . . . ?
F6A B2 F7B F6B -99.1(17) . . . . ?
F5 B2 F7B F6B 140.2(17) . . . . ?
F8B B2 F7B F6B -112.3(19) . . . . ?
F8A B2 F7B F6B 24.2(16) . . . . ?
F8C B2 F7B F6B 43(6) . . . . ?
F7A B2 F7B F8B 127.2(14) . . . . ?
F6B B2 F7B F8B 112.3(19) . . . . ?
F6A B2 F7B F8B 13.2(10) . . . . ?
F5 B2 F7B F8B -107.5(8) . . . . ?
F8A B2 F7B F8B 136.5(10) . . . . ?
F8C B2 F7B F8B 155(6) . . . . ?
F7A B2 F7B F8A -9.3(14) . . . . ?
F6B B2 F7B F8A -24.2(16) . . . . ?
F6A B2 F7B F8A -123.3(7) . . . . ?
F5 B2 F7B F8A 116.0(7) . . . . ?
F8B B2 F7B F8A -136.5(10) . . . . ?
F8C B2 F7B F8A 19(6) . . . . ?
F7B F6B F8A F7A 109(6) . . . . ?
B2 F6B F8A F7A 46(4) . . . . ?
F7B F6B F8A B2 63(3) . . . . ?
F7A F6B F8A B2 -46(4) . . . . ?
B2 F6B F8A F7B -63(3) . . . . ?
F7A F6B F8A F7B -109(6) . . . . ?
F8C F7A F8A F6B -87(7) . . . . ?
B2 F7A F8A F6B -54(5) . . . . ?
F8C F7A F8A B2 -34(4) . . . . ?
F6B F7A F8A B2 54(5) . . . . ?
F8C F7A F8A F7B -42(5) . . . . ?
B2 F7A F8A F7B -8.5(13) . . . . ?
F6B F7A F8A F7B 45(5) . . . . ?
F7A B2 F8A F6B 124(7) . . . . ?
F6A B2 F8A F6B 48(8) . . . . ?
F5 B2 F8A F6B -135(7) . . . . ?
F8B B2 F8A F6B -1(8) . . . . ?
F7B B2 F8A F6B -46(7) . . . . ?
F8C B2 F8A F6B 138(7) . . . . ?
F6B B2 F8A F7A -124(7) . . . . ?
F6A B2 F8A F7A -76.2(17) . . . . ?
F5 B2 F8A F7A 100.0(13) . . . . ?
F8B B2 F8A F7A -125(2) . . . . ?
F7B B2 F8A F7A -170.8(14) . . . . ?
F8C B2 F8A F7A 13.0(17) . . . . ?
F7A B2 F8A F7B 170.8(14) . . . . ?
F6B B2 F8A F7B 46(7) . . . . ?
F6A B2 F8A F7B 94.6(10) . . . . ?
F5 B2 F8A F7B -89.2(9) . . . . ?
F8B B2 F8A F7B 45.5(15) . . . . ?
F8C B2 F8A F7B -176.2(12) . . . . ?
B2 F7B F8A F6B 96(7) . . . . ?
F8B F7B F8A F6B 62(7) . . . . ?
F6B F7B F8A F7A -87(6) . . . . ?
B2 F7B F8A F7A 8.5(13) . . . . ?
F8B F7B F8A F7A -25.5(18) . . . . ?
F6B F7B F8A B2 -96(7) . . . . ?
F8B F7B F8A B2 -34.0(8) . . . . ?
B2 F6A F8B F7B 21.6(15) . . . . ?
F7A B2 F8B F6A 44(3) . . . . ?
F6B B2 F8B F6A 111(3) . . . . ?
F5 B2 F8B F6A -110.7(11) . . . . ?
F8A B2 F8B F6A 111.4(15) . . . . ?
F7B B2 F8B F6A 160.4(14) . . . . ?
F8C B2 F8B F6A -13.4(18) . . . . ?
F7A B2 F8B F7B -116(2) . . . . ?
F6B B2 F8B F7B -49(3) . . . . ?
F6A B2 F8B F7B -160.4(14) . . . . ?
F5 B2 F8B F7B 88.9(8) . . . . ?
F8A B2 F8B F7B -49.0(13) . . . . ?
F8C B2 F8B F7B -173.8(13) . . . . ?
F6B F7B F8B F6A 27(2) . . . . ?
B2 F7B F8B F6A -23.0(16) . . . . ?
F8A F7B F8B F6A 9(2) . . . . ?
F6B F7B F8B B2 49.6(13) . . . . ?
F8A F7B F8B B2 32.2(7) . . . . ?
F8A F7A F8C B2 31(4) . . . . ?
F6B F7A F8C B2 -6(3) . . . . ?
F6B B2 F8C F7A 5(3) . . . . ?
F6A B2 F8C F7A 109.8(19) . . . . ?
F5 B2 F8C F7A -131.9(19) . . . . ?
F8B B2 F8C F7A 118.6(18) . . . . ?
F8A B2 F8C F7A -15(2) . . . . ?
F7B B2 F8C F7A -33(7) . . . . ?
C20 C19 P1 C13 -34.0(3) . . . . ?
C20 C19 P1 C7 93.2(3) . . . . ?
C20 C19 P1 C1 -152.8(2) . . . . ?
C18 C13 P1 C19 113.5(3) . . . . ?
C14 C13 P1 C19 -63.3(3) . . . . ?
C18 C13 P1 C7 -12.3(3) . . . . ?
C14 C13 P1 C7 170.9(2) . . . . ?
C18 C13 P1 C1 -130.7(2) . . . . ?
C14 C13 P1 C1 52.5(3) . . . . ?
C8 C7 P1 C19 5.6(3) . . . . ?
C12 C7 P1 C19 177.2(2) . . . . ?
C8 C7 P1 C13 131.5(2) . . . . ?
C12 C7 P1 C13 -56.8(3) . . . . ?
C8 C7 P1 C1 -107.9(2) . . . . ?
C12 C7 P1 C1 63.8(2) . . . . ?
C6 C1 P1 C19 131.1(2) . . . . ?
C2 C1 P1 C19 -49.2(2) . . . . ?
C6 C1 P1 C13 11.5(3) . . . . ?
C2 C1 P1 C13 -168.8(2) . . . . ?
C6 C1 P1 C7 -111.4(3) . . . . ?
C2 C1 P1 C7 68.2(2) . . . . ?
C54 C53 P2 C35 97.4(3) . . . . ?
C54 C53 P2 C47 -28.0(3) . . . . ?
C54 C53 P2 C41 -147.7(3) . . . . ?
C40 C35 P2 C53 -3.9(3) . . . . ?
C36 C35 P2 C53 172.1(2) . . . . ?
C40 C35 P2 C47 120.8(3) . . . . ?
C36 C35 P2 C47 -63.2(2) . . . . ?
C40 C35 P2 C41 -118.1(3) . . . . ?
C36 C35 P2 C41 57.9(2) . . . . ?
C52 C47 P2 C53 126.4(3) . . . . ?
C48 C47 P2 C53 -51.3(3) . . . . ?
C52 C47 P2 C35 1.6(3) . . . . ?
C48 C47 P2 C35 -176.1(2) . . . . ?
C52 C47 P2 C41 -117.1(3) . . . . ?
C48 C47 P2 C41 65.2(3) . . . . ?
C46 C41 P2 C53 -87.0(3) . . . . ?
C42 C41 P2 C53 92.1(3) . . . . ?
C46 C41 P2 C35 31.0(3) . . . . ?
C42 C41 P2 C35 -149.9(3) . . . . ?
C46 C41 P2 C47 153.1(3) . . . . ?
C42 C41 P2 C47 -27.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.044
_database_code_depnum_ccdc_archive 'CCDC 1000560'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_kor1o

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16'
_chemical_formula_sum            'C24 H16'
_chemical_formula_weight         304.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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                   17.56(3)
_cell_length_b                   17.03(3)
_cell_length_c                   5.895(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1762(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1029
_cell_measurement_theta_min      2.390
_cell_measurement_theta_max      27.953

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9884
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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_reflns_number            9843
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         28.39
_reflns_number_total             3880
_reflns_number_gt                1607
_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, 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)+(0.1023P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_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   10(10)
_refine_ls_number_reflns         3880
_refine_ls_number_parameters     217
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.2241
_refine_ls_wR_factor_gt          0.1723
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3869(2) 0.1222(2) 0.2409(8) 0.0918(12) Uani 1 1 d . . .
C2 C 0.3738(2) 0.0496(2) 0.3728(8) 0.0835(11) Uani 1 1 d . . .
C3 C 0.4108(2) 0.0362(3) 0.5755(9) 0.1037(14) Uani 1 1 d . . .
H3 H 0.4438 0.0743 0.6315 0.124 Uiso 1 1 calc R . .
C4 C 0.4005(3) -0.0314(3) 0.6964(10) 0.1156(15) Uani 1 1 d . . .
H4 H 0.4269 -0.0394 0.8312 0.139 Uiso 1 1 calc R . .
C5 C 0.3522(3) -0.0860(3) 0.6199(12) 0.1180(17) Uani 1 1 d . . .
H5 H 0.3451 -0.1316 0.7036 0.142 Uiso 1 1 calc R . .
C6 C 0.3136(3) -0.0763(3) 0.4235(11) 0.1117(15) Uani 1 1 d . . .
H6 H 0.2802 -0.1150 0.3733 0.134 Uiso 1 1 calc R . .
C7 C 0.3237(2) -0.0098(3) 0.2998(9) 0.1029(13) Uani 1 1 d . . .
H7 H 0.2971 -0.0034 0.1646 0.124 Uiso 1 1 calc R . .
C8 C 0.4489(2) 0.1739(2) 0.3165(8) 0.0935(11) Uani 1 1 d . . .
C9 C 0.5004(2) 0.2140(2) 0.3793(9) 0.0954(12) Uani 1 1 d . . .
C10 C 0.56062(19) 0.2611(2) 0.4522(8) 0.0855(11) Uani 1 1 d . . .
C11 C 0.5962(3) 0.2470(2) 0.6605(9) 0.1128(15) Uani 1 1 d . . .
H11 H 0.5770 0.2091 0.7587 0.135 Uiso 1 1 calc R . .
C12 C 0.6596(3) 0.2895(3) 0.7183(10) 0.1216(16) Uani 1 1 d . . .
H12 H 0.6845 0.2790 0.8542 0.146 Uiso 1 1 calc R . .
C13 C 0.6860(3) 0.3459(3) 0.5817(12) 0.1186(16) Uani 1 1 d . . .
H13 H 0.7285 0.3750 0.6240 0.142 Uiso 1 1 calc R . .
C14 C 0.6521(3) 0.3603(3) 0.3887(12) 0.142(2) Uani 1 1 d . . .
H14 H 0.6710 0.3998 0.2956 0.171 Uiso 1 1 calc R . .
C15 C 0.5904(3) 0.3193(3) 0.3209(10) 0.1298(17) Uani 1 1 d . . .
H15 H 0.5678 0.3310 0.1822 0.156 Uiso 1 1 calc R . .
C16 C 0.3470(2) 0.1453(3) 0.0596(8) 0.1036(14) Uani 1 1 d . . .
H16 H 0.3081 0.1119 0.0141 0.124 Uiso 1 1 calc R . .
C17 C 0.3564(2) 0.2139(3) -0.0718(10) 0.1018(13) Uani 1 1 d . . .
C18 C 0.3668(3) 0.2697(3) -0.1807(8) 0.1042(14) Uani 1 1 d . . .
C19 C 0.3757(2) 0.3399(3) -0.3115(8) 0.0925(12) Uani 1 1 d . . .
C20 C 0.4229(2) 0.3991(3) -0.2451(9) 0.1115(14) Uani 1 1 d . . .
H20 H 0.4503 0.3937 -0.1110 0.134 Uiso 1 1 calc R . .
C21 C 0.4311(3) 0.4654(3) -0.3689(14) 0.1410(19) Uani 1 1 d . . .
H21 H 0.4640 0.5045 -0.3186 0.169 Uiso 1 1 calc R . .
C22 C 0.3924(3) 0.4757(3) -0.5634(12) 0.1273(18) Uani 1 1 d . . .
H22 H 0.3974 0.5219 -0.6463 0.153 Uiso 1 1 calc R . .
C23 C 0.3453(3) 0.4166(4) -0.6368(10) 0.1334(19) Uani 1 1 d . . .
H23 H 0.3185 0.4224 -0.7719 0.160 Uiso 1 1 calc R . .
C24 C 0.3374(3) 0.3492(3) -0.5134(9) 0.1187(15) Uani 1 1 d . . .
H24 H 0.3058 0.3093 -0.5662 0.142 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
C1 C16 1.337(6) . ?
C1 C8 1.470(6) . ?
C1 C2 1.477(6) . ?
C2 C3 1.379(6) . ?
C2 C7 1.408(5) . ?
C3 C4 1.366(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.336(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.352(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.359(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.192(5) . ?
C9 C10 1.395(5) . ?
C10 C15 1.362(6) . ?
C10 C11 1.398(7) . ?
C11 C12 1.370(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.337(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.307(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.348(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.411(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.161(6) . ?
C18 C19 1.431(7) . ?
C19 C20 1.361(6) . ?
C19 C24 1.377(6) . ?
C20 C21 1.352(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.344(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

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
C16 C1 C8 116.9(4) . . ?
C16 C1 C2 125.9(4) . . ?
C8 C1 C2 117.2(4) . . ?
C3 C2 C7 116.1(4) . . ?
C3 C2 C1 121.4(4) . . ?
C7 C2 C1 122.5(4) . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 119.7(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 121.1(5) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 C1 178.1(4) . . ?
C8 C9 C10 179.8(6) . . ?
C15 C10 C9 122.3(5) . . ?
C15 C10 C11 116.9(4) . . ?
C9 C10 C11 120.7(5) . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.8(6) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C10 121.1(5) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C1 C16 C17 128.5(4) . . ?
C1 C16 H16 115.8 . . ?
C17 C16 H16 115.8 . . ?
C18 C17 C16 177.5(5) . . ?
C17 C18 C19 176.9(5) . . ?
C20 C19 C24 117.5(5) . . ?
C20 C19 C18 122.0(5) . . ?
C24 C19 C18 120.6(5) . . ?
C21 C20 C19 121.8(5) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 121.1(6) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 118.5(6) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?

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
C16 C1 C2 C3 -170.8(4) . . . . ?
C8 C1 C2 C3 8.7(5) . . . . ?
C16 C1 C2 C7 9.7(6) . . . . ?
C8 C1 C2 C7 -170.8(3) . . . . ?
C7 C2 C3 C4 1.0(6) . . . . ?
C1 C2 C3 C4 -178.5(4) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C2 -0.1(7) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
C1 C2 C7 C6 179.1(4) . . . . ?
C16 C1 C8 C9 -143(15) . . . . ?
C2 C1 C8 C9 37(15) . . . . ?
C1 C8 C9 C10 125(100) . . . . ?
C8 C9 C10 C15 3(100) . . . . ?
C8 C9 C10 C11 -173(100) . . . . ?
C15 C10 C11 C12 -2.2(6) . . . . ?
C9 C10 C11 C12 174.1(4) . . . . ?
C10 C11 C12 C13 2.3(8) . . . . ?
C11 C12 C13 C14 -1.1(9) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C13 C14 C15 C10 0.2(9) . . . . ?
C9 C10 C15 C14 -175.3(5) . . . . ?
C11 C10 C15 C14 1.0(7) . . . . ?
C8 C1 C16 C17 0.0(6) . . . . ?
C2 C1 C16 C17 179.4(4) . . . . ?
C1 C16 C17 C18 52(11) . . . . ?
C16 C17 C18 C19 -168(9) . . . . ?
C17 C18 C19 C20 107(9) . . . . ?
C17 C18 C19 C24 -74(9) . . . . ?
C24 C19 C20 C21 1.4(7) . . . . ?
C18 C19 C20 C21 -179.9(5) . . . . ?
C19 C20 C21 C22 0.2(9) . . . . ?
C20 C21 C22 C23 -1.3(9) . . . . ?
C21 C22 C23 C24 0.7(8) . . . . ?
C22 C23 C24 C19 0.9(7) . . . . ?
C20 C19 C24 C23 -1.9(6) . . . . ?
C18 C19 C24 C23 179.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.095
_refine_diff_density_rms         0.027
_database_code_depnum_ccdc_archive 'CCDC 1000561'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_kor2o

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H22'
_chemical_formula_sum            'C27 H22'
_chemical_formula_weight         346.45

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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                   18.887(6)
_cell_length_b                   14.683(4)
_cell_length_c                   7.344(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2036.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    981
_cell_measurement_theta_min      2.774
_cell_measurement_theta_max      27.540

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9930
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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_reflns_number            15340
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         28.31
_reflns_number_total             4859
_reflns_number_gt                1965
_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, 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)+(0.0911P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_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   5(10)
_refine_ls_number_reflns         4859
_refine_ls_number_parameters     247
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2507
_refine_ls_R_factor_gt           0.1146
_refine_ls_wR_factor_ref         0.2584
_refine_ls_wR_factor_gt          0.2053
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8636(5) 0.7656(4) 0.1058(13) 0.121(3) Uani 1 1 d . . .
H1A H 0.8983 0.7969 0.0338 0.181 Uiso 1 1 calc R . .
H1B H 0.8627 0.7911 0.2262 0.181 Uiso 1 1 calc R . .
H1C H 0.8178 0.7724 0.0505 0.181 Uiso 1 1 calc R . .
C2 C 0.8827(4) 0.6634(4) 0.1168(9) 0.0725(16) Uani 1 1 d . . .
C3 C 0.9464(3) 0.6398(4) 0.1962(9) 0.0752(18) Uani 1 1 d . . .
H3 H 0.9761 0.6849 0.2417 0.090 Uiso 1 1 calc R . .
C4 C 0.9664(3) 0.5481(4) 0.2085(8) 0.0666(16) Uani 1 1 d . . .
H4 H 1.0100 0.5327 0.2584 0.080 Uiso 1 1 calc R . .
C5 C 0.9213(3) 0.4804(4) 0.1463(7) 0.0507(13) Uani 1 1 d . . .
C6 C 0.8578(3) 0.5065(4) 0.0682(7) 0.0625(16) Uani 1 1 d . . .
H6 H 0.8265 0.4621 0.0272 0.075 Uiso 1 1 calc R . .
C7 C 0.8402(3) 0.5970(4) 0.0502(8) 0.0724(17) Uani 1 1 d . . .
H7 H 0.7983 0.6128 -0.0086 0.087 Uiso 1 1 calc R . .
C8 C 0.9402(3) 0.3828(3) 0.1517(7) 0.0566(14) Uani 1 1 d . . .
C9 C 0.8872(3) 0.3153(4) 0.1334(8) 0.0544(14) Uani 1 1 d . . .
C10 C 0.8463(3) 0.2538(4) 0.1244(9) 0.0627(15) Uani 1 1 d . . .
C11 C 0.8005(3) 0.1749(3) 0.1176(8) 0.0527(13) Uani 1 1 d . . .
C12 C 0.8284(3) 0.0924(4) 0.1844(7) 0.0578(15) Uani 1 1 d . . .
H12 H 0.8735 0.0913 0.2349 0.069 Uiso 1 1 calc R . .
C13 C 0.7893(3) 0.0136(4) 0.1753(8) 0.0624(15) Uani 1 1 d . . .
H13 H 0.8083 -0.0406 0.2193 0.075 Uiso 1 1 calc R . .
C14 C 0.7215(3) 0.0141(4) 0.1009(8) 0.0624(15) Uani 1 1 d . . .
C15 C 0.6793(3) -0.0724(4) 0.0853(9) 0.087(2) Uani 1 1 d . . .
H15A H 0.6305 -0.0600 0.1120 0.130 Uiso 1 1 calc R . .
H15B H 0.6972 -0.1165 0.1701 0.130 Uiso 1 1 calc R . .
H15C H 0.6833 -0.0959 -0.0362 0.130 Uiso 1 1 calc R . .
C16 C 0.6943(3) 0.0952(5) 0.0388(8) 0.0660(16) Uani 1 1 d . . .
H16 H 0.6493 0.0967 -0.0125 0.079 Uiso 1 1 calc R . .
C17 C 0.7338(3) 0.1751(4) 0.0522(8) 0.0610(15) Uani 1 1 d . . .
H17 H 0.7137 0.2298 0.0152 0.073 Uiso 1 1 calc R . .
C18 C 1.0083(3) 0.3556(4) 0.1771(8) 0.0693(17) Uani 1 1 d . . .
H18 H 1.0421 0.3997 0.2036 0.083 Uiso 1 1 calc R . .
C19 C 1.0307(3) 0.2629(4) 0.1653(9) 0.0701(17) Uani 1 1 d . . .
C20 C 1.0496(3) 0.1862(4) 0.1480(10) 0.0684(17) Uani 1 1 d . . .
C21 C 1.0688(3) 0.0921(4) 0.1368(8) 0.0641(15) Uani 1 1 d . . .
C22 C 1.1335(3) 0.0608(4) 0.2054(8) 0.0671(17) Uani 1 1 d . . .
H22 H 1.1657 0.1020 0.2543 0.081 Uiso 1 1 calc R . .
C23 C 1.1499(3) -0.0305(4) 0.2010(8) 0.0651(16) Uani 1 1 d . . .
H23 H 1.1930 -0.0500 0.2480 0.078 Uiso 1 1 calc R . .
C24 C 1.1042(3) -0.0933(4) 0.1292(8) 0.0654(15) Uani 1 1 d . . .
C25 C 1.0393(3) -0.0634(4) 0.0600(8) 0.0724(18) Uani 1 1 d . . .
H25 H 1.0072 -0.1052 0.0126 0.087 Uiso 1 1 calc R . .
C26 C 1.0231(3) 0.0280(5) 0.0622(8) 0.0698(17) Uani 1 1 d . . .
H26 H 0.9805 0.0474 0.0123 0.084 Uiso 1 1 calc R . .
C27 C 1.1224(4) -0.1940(3) 0.1288(11) 0.098(2) Uani 1 1 d . . .
H27A H 1.1707 -0.2020 0.0913 0.147 Uiso 1 1 calc R . .
H27B H 1.0917 -0.2255 0.0457 0.147 Uiso 1 1 calc R . .
H27C H 1.1162 -0.2183 0.2491 0.147 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
C1 C2 1.546(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.355(8) . ?
C2 C3 1.380(8) . ?
C3 C4 1.401(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(7) . ?
C5 C8 1.477(7) . ?
C6 C7 1.376(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C18 1.360(7) . ?
C8 C9 1.415(7) . ?
C9 C10 1.191(7) . ?
C10 C11 1.446(8) . ?
C11 C17 1.347(7) . ?
C11 C12 1.409(7) . ?
C12 C13 1.374(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(7) . ?
C13 H13 0.9300 . ?
C14 C16 1.375(7) . ?
C14 C15 1.504(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.394(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.428(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.188(7) . ?
C20 C21 1.431(8) . ?
C21 C26 1.389(8) . ?
C21 C22 1.400(7) . ?
C22 C23 1.376(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(8) . ?
C24 C27 1.518(7) . ?
C25 C26 1.378(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 119.2(5) . . ?
C7 C2 C1 122.8(7) . . ?
C3 C2 C1 118.0(7) . . ?
C2 C3 C4 120.3(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 118.0(5) . . ?
C6 C5 C8 119.3(5) . . ?
C4 C5 C8 122.6(5) . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C2 C7 C6 121.1(6) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C18 C8 C9 118.5(5) . . ?
C18 C8 C5 121.1(5) . . ?
C9 C8 C5 120.3(5) . . ?
C10 C9 C8 174.7(6) . . ?
C9 C10 C11 176.0(6) . . ?
C17 C11 C12 118.4(5) . . ?
C17 C11 C10 124.7(5) . . ?
C12 C11 C10 116.9(5) . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.5(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C16 C14 C13 118.6(5) . . ?
C16 C14 C15 120.5(6) . . ?
C13 C14 C15 120.9(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 C17 120.3(5) . . ?
C14 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C11 C17 C16 121.6(5) . . ?
C11 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C8 C18 C19 123.4(6) . . ?
C8 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
C20 C19 C18 177.3(7) . . ?
C19 C20 C21 175.9(6) . . ?
C26 C21 C22 117.5(5) . . ?
C26 C21 C20 121.3(5) . . ?
C22 C21 C20 121.2(6) . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 118.8(5) . . ?
C23 C24 C27 121.0(6) . . ?
C25 C24 C27 120.2(6) . . ?
C26 C25 C24 119.8(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 121.8(6) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 -0.3(10) . . . . ?
C1 C2 C3 C4 -179.6(6) . . . . ?
C2 C3 C4 C5 -2.2(9) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
C3 C4 C5 C8 178.5(5) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C8 C5 C6 C7 -175.9(5) . . . . ?
C3 C2 C7 C6 3.1(10) . . . . ?
C1 C2 C7 C6 -177.7(6) . . . . ?
C5 C6 C7 C2 -3.4(9) . . . . ?
C6 C5 C8 C18 160.9(6) . . . . ?
C4 C5 C8 C18 -15.7(8) . . . . ?
C6 C5 C8 C9 -20.2(7) . . . . ?
C4 C5 C8 C9 163.2(5) . . . . ?
C18 C8 C9 C10 19(7) . . . . ?
C5 C8 C9 C10 -160(7) . . . . ?
C8 C9 C10 C11 -8(16) . . . . ?
C9 C10 C11 C17 -174(10) . . . . ?
C9 C10 C11 C12 6(10) . . . . ?
C17 C11 C12 C13 2.8(7) . . . . ?
C10 C11 C12 C13 -177.1(5) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
C12 C13 C14 C16 -0.7(8) . . . . ?
C12 C13 C14 C15 178.1(5) . . . . ?
C13 C14 C16 C17 -0.6(8) . . . . ?
C15 C14 C16 C17 -179.5(5) . . . . ?
C12 C11 C17 C16 -4.2(8) . . . . ?
C10 C11 C17 C16 175.7(6) . . . . ?
C14 C16 C17 C11 3.2(9) . . . . ?
C9 C8 C18 C19 7.6(9) . . . . ?
C5 C8 C18 C19 -173.5(5) . . . . ?
C8 C18 C19 C20 88(14) . . . . ?
C18 C19 C20 C21 -143(12) . . . . ?
C19 C20 C21 C26 69(10) . . . . ?
C19 C20 C21 C22 -109(10) . . . . ?
C26 C21 C22 C23 -1.1(9) . . . . ?
C20 C21 C22 C23 177.1(6) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
C22 C23 C24 C25 -0.4(9) . . . . ?
C22 C23 C24 C27 -178.8(6) . . . . ?
C23 C24 C25 C26 1.2(9) . . . . ?
C27 C24 C25 C26 179.5(6) . . . . ?
C24 C25 C26 C21 -2.0(9) . . . . ?
C22 C21 C26 C25 2.0(9) . . . . ?
C20 C21 C26 C25 -176.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.050
_database_code_depnum_ccdc_archive 'CCDC 1000562'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_kor6s

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 P, B F4'
_chemical_formula_sum            'C34 H26 B F4 P'
_chemical_formula_weight         552.33

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                   10.743(6)
_cell_length_b                   10.216(5)
_cell_length_c                   26.175(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.556(10)
_cell_angle_gamma                90.00
_cell_volume                     2864(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1857
_cell_measurement_theta_min      2.271
_cell_measurement_theta_max      24.342

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9608
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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_reflns_number            12224
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4982
_reflns_number_gt                2647
_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, 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)+(0.1132P)²+4.2075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4982
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1801
_refine_ls_R_factor_gt           0.1084
_refine_ls_wR_factor_ref         0.2979
_refine_ls_wR_factor_gt          0.2633
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
B1 B 0.8718(10) 0.0269(12) 0.3230(4) 0.074(3) Uani 1 1 d . . .
C1 C 0.7627(6) 0.1617(7) 0.6374(2) 0.0571(17) Uani 1 1 d . . .
H1 H 0.8332 0.1294 0.6562 0.068 Uiso 1 1 calc R . .
C2 C 0.6583(5) 0.0886(6) 0.6358(2) 0.0469(15) Uani 1 1 d . . .
C3 C 0.6443(6) -0.0288(6) 0.6681(2) 0.0522(16) Uani 1 1 d . . .
C4 C 0.5250(7) -0.0688(7) 0.6782(2) 0.0649(19) Uani 1 1 d . . .
H4 H 0.4558 -0.0231 0.6641 0.078 Uiso 1 1 calc R . .
C5 C 0.2968(9) 0.2048(8) 0.4442(3) 0.084(2) Uani 1 1 d . . .
H5 H 0.3140 0.2159 0.4102 0.100 Uiso 1 1 calc R . .
C6 C 0.3933(7) 0.1836(8) 0.4810(3) 0.074(2) Uani 1 1 d . . .
H6 H 0.4750 0.1784 0.4718 0.088 Uiso 1 1 calc R . .
C7 C 0.3683(6) 0.1698(6) 0.5319(2) 0.0555(16) Uani 1 1 d . . .
C8 C 0.2470(7) 0.1771(8) 0.5447(3) 0.079(2) Uani 1 1 d . . .
H8 H 0.2289 0.1673 0.5786 0.095 Uiso 1 1 calc R . .
C9 C 0.1529(8) 0.1989(10) 0.5073(4) 0.101(3) Uani 1 1 d . . .
H9 H 0.0710 0.2063 0.5161 0.122 Uiso 1 1 calc R . .
C10 C 0.5532(6) 0.1214(6) 0.6012(3) 0.0532(16) Uani 1 1 d . . .
C12 C 0.8022(5) 0.2973(6) 0.5399(2) 0.0500(16) Uani 1 1 d . . .
C13 C 0.7812(7) 0.1823(8) 0.5140(3) 0.067(2) Uani 1 1 d . . .
H13 H 0.7541 0.1085 0.5308 0.081 Uiso 1 1 calc R . .
C14 C 0.8009(7) 0.1778(8) 0.4627(3) 0.076(2) Uani 1 1 d . . .
H14 H 0.7872 0.0994 0.4450 0.091 Uiso 1 1 calc R . .
C15 C 0.8396(6) 0.2837(9) 0.4370(3) 0.069(2) Uani 1 1 d . . .
H15 H 0.8521 0.2780 0.4024 0.082 Uiso 1 1 calc R . .
C16 C 0.8598(6) 0.3988(8) 0.4628(3) 0.0652(19) Uani 1 1 d . . .
H16 H 0.8865 0.4719 0.4455 0.078 Uiso 1 1 calc R . .
C17 C 0.9084(6) 0.3948(7) 0.6384(2) 0.0580(18) Uani 1 1 d . . .
C18 C 0.9022(7) 0.5228(8) 0.6555(3) 0.070(2) Uani 1 1 d . . .
H18 H 0.8280 0.5695 0.6504 0.084 Uiso 1 1 calc R . .
C20 C 0.5744(6) 0.4739(7) 0.5734(2) 0.0639(19) Uani 1 1 d . . .
H20 H 0.6039 0.4723 0.5409 0.077 Uiso 1 1 calc R . .
C21 C 0.4662(7) 0.5419(9) 0.5813(3) 0.083(2) Uani 1 1 d . . .
H21 H 0.4235 0.5860 0.5542 0.099 Uiso 1 1 calc R . .
C22 C 0.4220(7) 0.5444(9) 0.6289(3) 0.081(2) Uani 1 1 d . . .
H22 H 0.3497 0.5909 0.6341 0.097 Uiso 1 1 calc R . .
C23 C 0.4828(7) 0.4798(8) 0.6682(3) 0.075(2) Uani 1 1 d . . .
H23 H 0.4512 0.4800 0.7002 0.090 Uiso 1 1 calc R . .
C24 C 0.7461(7) -0.0982(7) 0.6890(2) 0.0622(19) Uani 1 1 d . . .
H24 H 0.8264 -0.0718 0.6828 0.075 Uiso 1 1 calc R . .
C25 C 0.6105(10) -0.2458(8) 0.7285(3) 0.083(3) Uani 1 1 d . . .
H25 H 0.5989 -0.3201 0.7481 0.100 Uiso 1 1 calc R . .
C26 C 0.7292(9) -0.2069(8) 0.7193(3) 0.074(2) Uani 1 1 d . . .
H26 H 0.7980 -0.2536 0.7333 0.089 Uiso 1 1 calc R . .
C27 C 0.5085(9) -0.1744(8) 0.7088(3) 0.081(2) Uani 1 1 d . . .
H27 H 0.4286 -0.1985 0.7163 0.097 Uiso 1 1 calc R . .
C28 C 0.1784(10) 0.2099(9) 0.4566(4) 0.097(3) Uani 1 1 d . . .
H28 H 0.1137 0.2208 0.4312 0.117 Uiso 1 1 calc R . .
C29 C 0.6400(6) 0.4074(6) 0.6140(2) 0.0510(16) Uani 1 1 d . . .
C30 C 0.8410(6) 0.4077(7) 0.5139(2) 0.0570(17) Uani 1 1 d . . .
H30 H 0.8540 0.4868 0.5311 0.068 Uiso 1 1 calc R . .
C31 C 0.4680(7) 0.1430(7) 0.5703(3) 0.0594(18) Uani 1 1 d . . .
C32 C 0.5910(6) 0.4138(7) 0.6610(2) 0.0641(19) Uani 1 1 d . . .
H32 H 0.6329 0.3719 0.6889 0.077 Uiso 1 1 calc R . .
C33 C 1.0217(7) 0.3271(8) 0.6457(3) 0.067(2) Uani 1 1 d . . .
H33 H 1.0286 0.2418 0.6338 0.081 Uiso 1 1 calc R . .
C34 C 1.0054(8) 0.5801(9) 0.6798(3) 0.079(2) Uani 1 1 d . . .
H34 H 1.0011 0.6661 0.6911 0.095 Uiso 1 1 calc R . .
C35 C 1.1144(8) 0.5128(10) 0.6876(3) 0.080(2) Uani 1 1 d . . .
H35 H 1.1836 0.5525 0.7047 0.096 Uiso 1 1 calc R . .
C36 C 1.1223(7) 0.3884(10) 0.6707(3) 0.083(2) Uani 1 1 d . . .
H36 H 1.1975 0.3435 0.6761 0.100 Uiso 1 1 calc R . .
F1 F 0.7842(11) -0.0502(16) 0.3390(8) 0.153(7) Uani 0.66(2) 1 d P A 1
F2 F 0.9391(18) -0.0370(17) 0.2908(4) 0.149(7) Uani 0.66(2) 1 d P A 1
F3 F 0.9470(18) 0.034(3) 0.3666(6) 0.188(11) Uani 0.66(2) 1 d P A 1
F4 F 0.8277(19) 0.1419(11) 0.3096(10) 0.174(11) Uani 0.66(2) 1 d P A 1
F1B F 0.829(4) -0.064(2) 0.2866(12) 0.168(15) Uani 0.34(2) 1 d P A 2
F2B F 0.971(2) -0.004(4) 0.354(2) 0.18(2) Uani 0.34(2) 1 d P A 2
F3B F 0.925(4) 0.099(4) 0.2940(15) 0.217(17) Uani 0.34(2) 1 d P A 2
F4B F 0.781(4) 0.077(10) 0.3372(19) 0.33(4) Uani 0.34(2) 1 d P A 2
P1 P 0.77646(15) 0.31410(17) 0.60648(6) 0.0512(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F4B 1.19(3) . ?
B1 F3B 1.23(3) . ?
B1 F4 1.304(17) . ?
B1 F1 1.321(15) . ?
B1 F2B 1.33(4) . ?
B1 F2 1.325(15) . ?
B1 F3 1.347(18) . ?
B1 F1B 1.38(2) . ?
C1 C2 1.346(8) . ?
C1 P1 1.766(7) . ?
C1 H1 0.9300 . ?
C2 C10 1.429(9) . ?
C2 C3 1.482(9) . ?
C3 C24 1.381(9) . ?
C3 C4 1.391(9) . ?
C4 C27 1.363(10) . ?
C4 H4 0.9300 . ?
C5 C28 1.338(12) . ?
C5 C6 1.376(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(9) . ?
C7 C31 1.436(10) . ?
C8 C9 1.369(11) . ?
C8 H8 0.9300 . ?
C9 C28 1.380(12) . ?
C9 H9 0.9300 . ?
C10 C31 1.194(9) . ?
C12 C13 1.365(9) . ?
C12 C30 1.399(9) . ?
C12 P1 1.794(6) . ?
C13 C14 1.378(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.356(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(10) . ?
C15 H15 0.9300 . ?
C16 C30 1.371(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(10) . ?
C17 C33 1.401(9) . ?
C17 P1 1.789(7) . ?
C18 C34 1.366(10) . ?
C18 H18 0.9300 . ?
C20 C21 1.384(9) . ?
C20 C29 1.404(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.347(10) . ?
C22 H22 0.9300 . ?
C23 C32 1.369(9) . ?
C23 H23 0.9300 . ?
C24 C26 1.384(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(11) . ?
C25 C27 1.382(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C32 1.378(8) . ?
C29 P1 1.773(6) . ?
C30 H30 0.9300 . ?
C32 H32 0.9300 . ?
C33 C36 1.369(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.359(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.351(12) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
F4B B1 F3B 112(5) . . ?
F4B B1 F4 54(4) . . ?
F3B B1 F4 58.1(19) . . ?
F4B B1 F1 62(5) . . ?
F3B B1 F1 159(3) . . ?
F4 B1 F1 111.6(14) . . ?
F4B B1 F2B 123(3) . . ?
F3B B1 F2B 98(3) . . ?
F4 B1 F2B 130(2) . . ?
F1 B1 F2B 103(2) . . ?
F4B B1 F2 156(2) . . ?
F3B B1 F2 66.5(19) . . ?
F4 B1 F2 118.6(16) . . ?
F1 B1 F2 110.3(14) . . ?
F2B B1 F2 80(2) . . ?
F4B B1 F3 100(2) . . ?
F3B B1 F3 102(3) . . ?
F4 B1 F3 111.2(17) . . ?
F1 B1 F3 99.0(15) . . ?
F2B B1 F3 24.9(19) . . ?
F2 B1 F3 104.1(12) . . ?
F4B B1 F1B 106(3) . . ?
F3B B1 F1B 97(3) . . ?
F4 B1 F1B 109.3(17) . . ?
F1 B1 F1B 67.2(17) . . ?
F2B B1 F1B 118(2) . . ?
F2 B1 F1B 52.9(15) . . ?
F3 B1 F1B 139.5(18) . . ?
C2 C1 P1 125.1(5) . . ?
C2 C1 H1 117.5 . . ?
P1 C1 H1 117.5 . . ?
C1 C2 C10 120.3(6) . . ?
C1 C2 C3 123.6(6) . . ?
C10 C2 C3 116.1(5) . . ?
C24 C3 C4 119.1(6) . . ?
C24 C3 C2 121.9(6) . . ?
C4 C3 C2 119.0(6) . . ?
C27 C4 C3 120.6(8) . . ?
C27 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C28 C5 C6 120.9(8) . . ?
C28 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 119.7(7) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 119.3(7) . . ?
C8 C7 C31 120.6(6) . . ?
C6 C7 C31 120.0(6) . . ?
C9 C8 C7 119.7(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C28 120.6(8) . . ?
C8 C9 H9 119.7 . . ?
C28 C9 H9 119.7 . . ?
C31 C10 C2 175.9(7) . . ?
C13 C12 C30 119.7(6) . . ?
C13 C12 P1 122.1(5) . . ?
C30 C12 P1 118.1(5) . . ?
C12 C13 C14 118.7(7) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 122.2(7) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 119.1(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C30 120.6(7) . . ?
C15 C16 H16 119.7 . . ?
C30 C16 H16 119.7 . . ?
C18 C17 C33 119.1(7) . . ?
C18 C17 P1 122.0(6) . . ?
C33 C17 P1 118.9(6) . . ?
C34 C18 C17 119.8(8) . . ?
C34 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C21 C20 C29 120.4(6) . . ?
C21 C20 H20 119.8 . . ?
C29 C20 H20 119.8 . . ?
C22 C21 C20 120.2(7) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.3(7) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C32 120.2(7) . . ?
C22 C23 H23 119.9 . . ?
C32 C23 H23 119.9 . . ?
C3 C24 C26 120.2(7) . . ?
C3 C24 H24 119.9 . . ?
C26 C24 H24 119.9 . . ?
C26 C25 C27 120.0(8) . . ?
C26 C25 H25 120.0 . . ?
C27 C25 H25 120.0 . . ?
C25 C26 C24 119.9(8) . . ?
C25 C26 H26 120.1 . . ?
C24 C26 H26 120.1 . . ?
C4 C27 C25 120.1(8) . . ?
C4 C27 H27 120.0 . . ?
C25 C27 H27 120.0 . . ?
C5 C28 C9 119.8(8) . . ?
C5 C28 H28 120.1 . . ?
C9 C28 H28 120.1 . . ?
C32 C29 C20 116.8(6) . . ?
C32 C29 P1 120.2(5) . . ?
C20 C29 P1 123.0(5) . . ?
C16 C30 C12 119.6(6) . . ?
C16 C30 H30 120.2 . . ?
C12 C30 H30 120.2 . . ?
C10 C31 C7 178.2(7) . . ?
C23 C32 C29 122.2(7) . . ?
C23 C32 H32 118.9 . . ?
C29 C32 H32 118.9 . . ?
C36 C33 C17 118.9(8) . . ?
C36 C33 H33 120.5 . . ?
C17 C33 H33 120.5 . . ?
C35 C34 C18 120.8(8) . . ?
C35 C34 H34 119.6 . . ?
C18 C34 H34 119.6 . . ?
C36 C35 C34 120.2(8) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C33 121.3(9) . . ?
C35 C36 H36 119.4 . . ?
C33 C36 H36 119.4 . . ?
C1 P1 C29 108.9(3) . . ?
C1 P1 C17 106.5(3) . . ?
C29 P1 C17 109.4(3) . . ?
C1 P1 C12 112.6(3) . . ?
C29 P1 C12 110.6(3) . . ?
C17 P1 C12 108.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C10 10.2(9) . . . . ?
P1 C1 C2 C3 -170.7(5) . . . . ?
C1 C2 C3 C24 -22.4(9) . . . . ?
C10 C2 C3 C24 156.7(6) . . . . ?
C1 C2 C3 C4 156.5(6) . . . . ?
C10 C2 C3 C4 -24.3(8) . . . . ?
C24 C3 C4 C27 0.6(10) . . . . ?
C2 C3 C4 C27 -178.4(6) . . . . ?
C28 C5 C6 C7 -1.4(13) . . . . ?
C5 C6 C7 C8 0.3(11) . . . . ?
C5 C6 C7 C31 177.8(7) . . . . ?
C6 C7 C8 C9 -0.6(12) . . . . ?
C31 C7 C8 C9 -178.0(8) . . . . ?
C7 C8 C9 C28 1.8(14) . . . . ?
C1 C2 C10 C31 97(10) . . . . ?
C3 C2 C10 C31 -82(10) . . . . ?
C30 C12 C13 C14 1.0(10) . . . . ?
P1 C12 C13 C14 178.8(6) . . . . ?
C12 C13 C14 C15 -0.4(12) . . . . ?
C13 C14 C15 C16 0.0(12) . . . . ?
C14 C15 C16 C30 -0.2(11) . . . . ?
C33 C17 C18 C34 -1.0(10) . . . . ?
P1 C17 C18 C34 179.8(5) . . . . ?
C29 C20 C21 C22 -0.2(12) . . . . ?
C20 C21 C22 C23 -0.6(14) . . . . ?
C21 C22 C23 C32 1.6(13) . . . . ?
C4 C3 C24 C26 0.6(10) . . . . ?
C2 C3 C24 C26 179.6(6) . . . . ?
C27 C25 C26 C24 -1.7(11) . . . . ?
C3 C24 C26 C25 -0.1(10) . . . . ?
C3 C4 C27 C25 -2.3(11) . . . . ?
C26 C25 C27 C4 2.9(12) . . . . ?
C6 C5 C28 C9 2.6(15) . . . . ?
C8 C9 C28 C5 -2.8(15) . . . . ?
C21 C20 C29 C32 0.0(11) . . . . ?
C21 C20 C29 P1 178.0(6) . . . . ?
C15 C16 C30 C12 0.8(10) . . . . ?
C13 C12 C30 C16 -1.2(10) . . . . ?
P1 C12 C30 C16 -179.0(5) . . . . ?
C2 C10 C31 C7 -55(30) . . . . ?
C8 C7 C31 C10 -173(24) . . . . ?
C6 C7 C31 C10 10(25) . . . . ?
C22 C23 C32 C29 -1.9(12) . . . . ?
C20 C29 C32 C23 1.0(11) . . . . ?
P1 C29 C32 C23 -177.0(6) . . . . ?
C18 C17 C33 C36 1.5(10) . . . . ?
P1 C17 C33 C36 -179.3(5) . . . . ?
C17 C18 C34 C35 -0.2(11) . . . . ?
C18 C34 C35 C36 1.0(12) . . . . ?
C34 C35 C36 C33 -0.4(12) . . . . ?
C17 C33 C36 C35 -0.8(11) . . . . ?
C2 C1 P1 C29 41.6(6) . . . . ?
C2 C1 P1 C17 159.4(5) . . . . ?
C2 C1 P1 C12 -81.5(6) . . . . ?
C32 C29 P1 C1 44.7(6) . . . . ?
C20 C29 P1 C1 -133.1(6) . . . . ?
C32 C29 P1 C17 -71.3(6) . . . . ?
C20 C29 P1 C17 110.8(6) . . . . ?
C32 C29 P1 C12 169.0(5) . . . . ?
C20 C29 P1 C12 -8.9(7) . . . . ?
C18 C17 P1 C1 -130.3(6) . . . . ?
C33 C17 P1 C1 50.5(6) . . . . ?
C18 C17 P1 C29 -12.8(6) . . . . ?
C33 C17 P1 C29 168.0(5) . . . . ?
C18 C17 P1 C12 108.1(6) . . . . ?
C33 C17 P1 C12 -71.1(6) . . . . ?
C13 C12 P1 C1 15.6(7) . . . . ?
C30 C12 P1 C1 -166.6(5) . . . . ?
C13 C12 P1 C29 -106.4(6) . . . . ?
C30 C12 P1 C29 71.3(6) . . . . ?
C13 C12 P1 C17 133.5(6) . . . . ?
C30 C12 P1 C17 -48.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 1000563'
