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

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

data_erk6754
_database_code_depnum_ccdc_archive 'CCDC 1500836'
_audit_update_record             
;
2016-08-24 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H29 B F10 I P'
_chemical_formula_weight         784.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.7065(2)
_cell_length_b                   11.5683(8)
_cell_length_c                   16.2976(5)
_cell_angle_alpha                87.146(3)
_cell_angle_beta                 83.941(2)
_cell_angle_gamma                64.082(4)
_cell_volume                     1805.37(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5473
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    8.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1548
_exptl_absorpt_correction_T_max  0.6029
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20891
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.61
_diffrn_reflns_theta_max         66.59
_reflns_number_total             6100
_reflns_number_gt                5917
_reflns_threshold_expression     >2sigma(I)

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

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

 An unidentified disordered solvent molecule was found in the asymmetrical
 unit and could not be satisfactorily refined. The program SQUEEZE was 
 therefore used to remove mathematically the effect of the solvent.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.039 0.500 0.000 265 64 ' '

_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)+(0.0522P)²+1.4957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6100
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.006
_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
I1 I 0.78508(2) -0.21189(2) 0.816258(11) 0.05502(10) Uani 1 1 d . . .
P1 P 0.48569(7) 0.24105(6) 0.72127(4) 0.03628(16) Uani 1 1 d . . .
B1 B 0.7651(3) -0.1491(3) 0.67584(19) 0.0363(6) Uani 1 1 d . . .
C1 C 0.6533(3) 0.0999(3) 0.70899(18) 0.0401(6) Uani 1 1 d . . .
H1A H 0.7190 0.1193 0.6710 0.048 Uiso 1 1 calc R . .
H1B H 0.6922 0.0749 0.7624 0.048 Uiso 1 1 calc R . .
C2 C 0.6313(3) -0.0108(3) 0.67440(18) 0.0388(6) Uani 1 1 d . . .
H2A H 0.6076 0.0100 0.6174 0.047 Uiso 1 1 calc R . .
H2B H 0.5517 -0.0168 0.7066 0.047 Uiso 1 1 calc R . .
C3 C 0.4411(4) 0.2833(3) 0.6155(2) 0.0563(8) Uani 1 1 d . . .
H3A H 0.5080 0.3093 0.5856 0.084 Uiso 1 1 calc R . .
H3B H 0.3484 0.3536 0.6159 0.084 Uiso 1 1 calc R . .
H3C H 0.4432 0.2094 0.5886 0.084 Uiso 1 1 calc R . .
C11 C 0.3747(3) 0.1892(3) 0.79072(17) 0.0385(6) Uani 1 1 d . . .
C12 C 0.2692(3) 0.1624(3) 0.7644(2) 0.0449(7) Uani 1 1 d . . .
C13 C 0.1943(3) 0.1191(3) 0.8230(2) 0.0538(8) Uani 1 1 d . . .
H13 H 0.1228 0.1021 0.8060 0.065 Uiso 1 1 calc R . .
C14 C 0.2207(4) 0.1002(3) 0.9050(2) 0.0570(8) Uani 1 1 d . . .
C15 C 0.3247(4) 0.1270(3) 0.9294(2) 0.0513(7) Uani 1 1 d . . .
H15 H 0.3432 0.1156 0.9851 0.062 Uiso 1 1 calc R . .
C16 C 0.4032(3) 0.1705(3) 0.87411(18) 0.0429(6) Uani 1 1 d . . .
C17 C 0.2308(4) 0.1755(4) 0.6764(2) 0.0616(9) Uani 1 1 d . . .
H17A H 0.1541 0.1528 0.6741 0.092 Uiso 1 1 calc R . .
H17B H 0.3107 0.1184 0.6410 0.092 Uiso 1 1 calc R . .
H17C H 0.2030 0.2635 0.6579 0.092 Uiso 1 1 calc R . .
C18 C 0.1381(5) 0.0518(5) 0.9670(3) 0.0822(13) Uani 1 1 d . . .
H18A H 0.0570 0.0564 0.9428 0.123 Uiso 1 1 calc R . .
H18B H 0.1082 0.1046 1.0161 0.123 Uiso 1 1 calc R . .
H18C H 0.1963 -0.0366 0.9815 0.123 Uiso 1 1 calc R . .
C19 C 0.5164(4) 0.1929(4) 0.9092(2) 0.0545(8) Uani 1 1 d . . .
H19A H 0.5163 0.1729 0.9677 0.082 Uiso 1 1 calc R . .
H19B H 0.4989 0.2821 0.9011 0.082 Uiso 1 1 calc R . .
H19C H 0.6064 0.1379 0.8812 0.082 Uiso 1 1 calc R . .
C21 C 0.4763(3) 0.3914(3) 0.75734(17) 0.0399(6) Uani 1 1 d . . .
C22 C 0.3398(3) 0.4940(3) 0.7706(2) 0.0485(7) Uani 1 1 d . . .
C23 C 0.3277(4) 0.6128(3) 0.7939(2) 0.0555(8) Uani 1 1 d . . .
H23 H 0.2380 0.6809 0.8026 0.067 Uiso 1 1 calc R . .
C24 C 0.4411(4) 0.6353(3) 0.8047(2) 0.0527(8) Uani 1 1 d . . .
C25 C 0.5723(4) 0.5353(3) 0.7902(2) 0.0519(7) Uani 1 1 d . . .
H25 H 0.6505 0.5502 0.7963 0.062 Uiso 1 1 calc R . .
C26 C 0.5937(3) 0.4131(3) 0.76674(18) 0.0443(6) Uani 1 1 d . . .
C27 C 0.2053(4) 0.4846(4) 0.7636(3) 0.0713(11) Uani 1 1 d . . .
H27A H 0.1277 0.5691 0.7706 0.107 Uiso 1 1 calc R . .
H27B H 0.1941 0.4271 0.8060 0.107 Uiso 1 1 calc R . .
H27C H 0.2075 0.4515 0.7096 0.107 Uiso 1 1 calc R . .
C28 C 0.4205(5) 0.7648(4) 0.8330(3) 0.0740(11) Uani 1 1 d . . .
H28A H 0.4944 0.7845 0.8066 0.111 Uiso 1 1 calc R . .
H28B H 0.4227 0.7635 0.8924 0.111 Uiso 1 1 calc R . .
H28C H 0.3311 0.8299 0.8183 0.111 Uiso 1 1 calc R . .
C29 C 0.7428(3) 0.3123(3) 0.7540(2) 0.0574(8) Uani 1 1 d . . .
H29A H 0.8049 0.3485 0.7666 0.086 Uiso 1 1 calc R . .
H29B H 0.7640 0.2839 0.6971 0.086 Uiso 1 1 calc R . .
H29C H 0.7553 0.2396 0.7902 0.086 Uiso 1 1 calc R . .
C31 C 0.7443(3) -0.2673(3) 0.63778(17) 0.0372(6) Uani 1 1 d . . .
F32 F 0.49897(18) -0.15459(19) 0.63261(16) 0.0688(6) Uani 1 1 d . . .
C32 C 0.6185(3) -0.2632(3) 0.6203(2) 0.0438(6) Uani 1 1 d . . .
F33 F 0.4765(2) -0.3544(2) 0.57738(15) 0.0668(5) Uani 1 1 d . . .
C33 C 0.6027(3) -0.3648(3) 0.5899(2) 0.0461(7) Uani 1 1 d . . .
F34 F 0.7042(2) -0.57815(19) 0.54242(16) 0.0732(6) Uani 1 1 d . . .
C34 C 0.7177(4) -0.4788(3) 0.5732(2) 0.0508(7) Uani 1 1 d . . .
F35 F 0.9609(2) -0.59934(18) 0.57084(18) 0.0788(7) Uani 1 1 d . . .
C35 C 0.8460(3) -0.4890(3) 0.5877(2) 0.0513(7) Uani 1 1 d . . .
F36 F 0.98615(19) -0.40617(17) 0.63418(15) 0.0641(5) Uani 1 1 d . . .
C36 C 0.8564(3) -0.3861(3) 0.6202(2) 0.0452(7) Uani 1 1 d . . .
C41 C 0.9064(3) -0.1416(2) 0.63358(17) 0.0359(6) Uani 1 1 d . . .
F42 F 0.8389(2) -0.16071(17) 0.50291(10) 0.0513(4) Uani 1 1 d . . .
C42 C 0.9335(3) -0.1523(3) 0.54772(18) 0.0409(6) Uani 1 1 d . . .
F43 F 1.0673(2) -0.16150(18) 0.42105(12) 0.0618(5) Uani 1 1 d . . .
C43 C 1.0503(3) -0.1529(3) 0.50426(19) 0.0453(7) Uani 1 1 d . . .
F44 F 1.2629(2) -0.1373(2) 0.50260(15) 0.0700(6) Uani 1 1 d . . .
C44 C 1.1494(3) -0.1399(3) 0.5453(2) 0.0514(8) Uani 1 1 d . . .
F45 F 1.2188(2) -0.1059(2) 0.67013(16) 0.0716(6) Uani 1 1 d . . .
C45 C 1.1274(3) -0.1242(3) 0.6289(2) 0.0503(7) Uani 1 1 d . . .
F46 F 0.9931(2) -0.1004(2) 0.75264(12) 0.0616(5) Uani 1 1 d . . .
C46 C 1.0070(3) -0.1236(3) 0.67125(19) 0.0431(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 B1 2.369(3) . ?
P1 C21 1.821(3) . ?
P1 C1 1.823(3) . ?
P1 C11 1.823(3) . ?
P1 C3 1.824(3) . ?
B1 C2 1.616(4) . ?
B1 C41 1.631(4) . ?
B1 C31 1.638(4) . ?
C1 C2 1.542(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C11 C12 1.407(4) . ?
C11 C16 1.410(4) . ?
C12 C13 1.396(5) . ?
C12 C17 1.515(5) . ?
C13 C14 1.382(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.379(5) . ?
C14 C18 1.518(5) . ?
C15 C16 1.391(4) . ?
C15 H15 0.9400 . ?
C16 C19 1.516(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C21 C26 1.409(4) . ?
C21 C22 1.426(4) . ?
C22 C23 1.392(4) . ?
C22 C27 1.508(5) . ?
C23 C24 1.377(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.380(5) . ?
C24 C28 1.506(4) . ?
C25 C26 1.397(4) . ?
C25 H25 0.9400 . ?
C26 C29 1.509(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 C32 1.387(4) . ?
C31 C36 1.391(4) . ?
F32 C32 1.350(3) . ?
C32 C33 1.379(4) . ?
F33 C33 1.341(4) . ?
C33 C34 1.369(5) . ?
F34 C34 1.346(3) . ?
C34 C35 1.372(5) . ?
F35 C35 1.345(4) . ?
C35 C36 1.378(4) . ?
F36 C36 1.348(3) . ?
C41 C46 1.389(4) . ?
C41 C42 1.399(4) . ?
F42 C42 1.349(3) . ?
C42 C43 1.367(4) . ?
F43 C43 1.352(4) . ?
C43 C44 1.377(5) . ?
F44 C44 1.347(4) . ?
C44 C45 1.365(5) . ?
F45 C45 1.338(4) . ?
C45 C46 1.393(4) . ?
F46 C46 1.346(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 P1 C1 119.86(13) . . ?
C21 P1 C11 110.08(13) . . ?
C1 P1 C11 104.81(13) . . ?
C21 P1 C3 101.22(15) . . ?
C1 P1 C3 103.34(15) . . ?
C11 P1 C3 118.14(15) . . ?
C2 B1 C41 111.4(2) . . ?
C2 B1 C31 114.8(2) . . ?
C41 B1 C31 111.5(2) . . ?
C2 B1 I1 106.41(18) . . ?
C41 B1 I1 111.27(18) . . ?
C31 B1 I1 100.88(17) . . ?
C2 C1 P1 108.70(19) . . ?
C2 C1 H1A 110.0 . . ?
P1 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
P1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 B1 114.1(2) . . ?
C1 C2 H2A 108.7 . . ?
B1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
B1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C11 C16 119.8(3) . . ?
C12 C11 P1 123.5(2) . . ?
C16 C11 P1 116.6(2) . . ?
C13 C12 C11 118.1(3) . . ?
C13 C12 C17 116.9(3) . . ?
C11 C12 C17 125.0(3) . . ?
C14 C13 C12 122.8(3) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C18 120.6(4) . . ?
C13 C14 C18 121.4(4) . . ?
C14 C15 C16 122.0(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 119.1(3) . . ?
C15 C16 C19 116.2(3) . . ?
C11 C16 C19 124.6(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 119.8(3) . . ?
C26 C21 P1 124.2(2) . . ?
C22 C21 P1 115.9(2) . . ?
C23 C22 C21 118.0(3) . . ?
C23 C22 C27 116.4(3) . . ?
C21 C22 C27 125.6(3) . . ?
C24 C23 C22 123.0(3) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C23 C24 C25 118.0(3) . . ?
C23 C24 C28 120.3(3) . . ?
C25 C24 C28 121.6(3) . . ?
C24 C25 C26 122.6(3) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 118.5(3) . . ?
C25 C26 C29 117.0(3) . . ?
C21 C26 C29 124.5(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 112.6(2) . . ?
C32 C31 B1 125.7(2) . . ?
C36 C31 B1 121.7(2) . . ?
F32 C32 C33 114.6(3) . . ?
F32 C32 C31 120.6(2) . . ?
C33 C32 C31 124.8(3) . . ?
F33 C33 C34 119.3(3) . . ?
F33 C33 C32 121.1(3) . . ?
C34 C33 C32 119.5(3) . . ?
F34 C34 C33 120.2(3) . . ?
F34 C34 C35 121.0(3) . . ?
C33 C34 C35 118.8(3) . . ?
F35 C35 C34 120.0(3) . . ?
F35 C35 C36 120.3(3) . . ?
C34 C35 C36 119.7(3) . . ?
F36 C36 C35 115.4(3) . . ?
F36 C36 C31 120.0(3) . . ?
C35 C36 C31 124.5(3) . . ?
C46 C41 C42 113.1(3) . . ?
C46 C41 B1 128.8(2) . . ?
C42 C41 B1 118.1(2) . . ?
F42 C42 C43 116.2(3) . . ?
F42 C42 C41 119.2(3) . . ?
C43 C42 C41 124.6(3) . . ?
F43 C43 C42 120.8(3) . . ?
F43 C43 C44 119.5(3) . . ?
C42 C43 C44 119.7(3) . . ?
F44 C44 C45 121.0(3) . . ?
F44 C44 C43 119.9(3) . . ?
C45 C44 C43 119.0(3) . . ?
F45 C45 C44 120.4(3) . . ?
F45 C45 C46 119.8(3) . . ?
C44 C45 C46 119.8(3) . . ?
F46 C46 C41 121.8(3) . . ?
F46 C46 C45 114.4(3) . . ?
C41 C46 C45 123.7(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
C21 P1 C1 C2 -177.59(18) . . . . ?
C11 P1 C1 C2 58.3(2) . . . . ?
C3 P1 C1 C2 -66.1(2) . . . . ?
P1 C1 C2 B1 -169.4(2) . . . . ?
C41 B1 C2 C1 -51.1(3) . . . . ?
C31 B1 C2 C1 -179.0(2) . . . . ?
I1 B1 C2 C1 70.4(3) . . . . ?
C21 P1 C11 C12 125.0(2) . . . . ?
C1 P1 C11 C12 -104.8(2) . . . . ?
C3 P1 C11 C12 9.5(3) . . . . ?
C21 P1 C11 C16 -58.0(2) . . . . ?
C1 P1 C11 C16 72.2(2) . . . . ?
C3 P1 C11 C16 -173.5(2) . . . . ?
C16 C11 C12 C13 0.9(4) . . . . ?
P1 C11 C12 C13 177.8(2) . . . . ?
C16 C11 C12 C17 -178.5(3) . . . . ?
P1 C11 C12 C17 -1.6(4) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C17 C12 C13 C14 178.6(3) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C12 C13 C14 C18 -179.4(3) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C18 C14 C15 C16 179.4(3) . . . . ?
C14 C15 C16 C11 0.8(5) . . . . ?
C14 C15 C16 C19 -178.5(3) . . . . ?
C12 C11 C16 C15 -0.8(4) . . . . ?
P1 C11 C16 C15 -178.0(2) . . . . ?
C12 C11 C16 C19 178.4(3) . . . . ?
P1 C11 C16 C19 1.2(4) . . . . ?
C1 P1 C21 C26 8.8(3) . . . . ?
C11 P1 C21 C26 130.4(2) . . . . ?
C3 P1 C21 C26 -103.8(3) . . . . ?
C1 P1 C21 C22 -175.8(2) . . . . ?
C11 P1 C21 C22 -54.2(3) . . . . ?
C3 P1 C21 C22 71.6(3) . . . . ?
C26 C21 C22 C23 -1.0(4) . . . . ?
P1 C21 C22 C23 -176.6(2) . . . . ?
C26 C21 C22 C27 -179.4(3) . . . . ?
P1 C21 C22 C27 5.0(5) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C27 C22 C23 C24 178.5(4) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
C22 C23 C24 C28 -177.7(4) . . . . ?
C23 C24 C25 C26 -1.3(5) . . . . ?
C28 C24 C25 C26 177.6(3) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
C24 C25 C26 C29 -179.2(3) . . . . ?
C22 C21 C26 C25 0.9(4) . . . . ?
P1 C21 C26 C25 176.1(2) . . . . ?
C22 C21 C26 C29 -179.7(3) . . . . ?
P1 C21 C26 C29 -4.5(4) . . . . ?
C2 B1 C31 C32 -13.0(4) . . . . ?
C41 B1 C31 C32 -140.9(3) . . . . ?
I1 B1 C31 C32 100.9(3) . . . . ?
C2 B1 C31 C36 167.7(3) . . . . ?
C41 B1 C31 C36 39.8(4) . . . . ?
I1 B1 C31 C36 -78.4(3) . . . . ?
C36 C31 C32 F32 -179.1(3) . . . . ?
B1 C31 C32 F32 1.5(5) . . . . ?
C36 C31 C32 C33 0.9(5) . . . . ?
B1 C31 C32 C33 -178.5(3) . . . . ?
F32 C32 C33 F33 -2.4(5) . . . . ?
C31 C32 C33 F33 177.6(3) . . . . ?
F32 C32 C33 C34 178.4(3) . . . . ?
C31 C32 C33 C34 -1.6(5) . . . . ?
F33 C33 C34 F34 1.7(5) . . . . ?
C32 C33 C34 F34 -179.0(3) . . . . ?
F33 C33 C34 C35 -178.8(3) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
F34 C34 C35 F35 0.3(5) . . . . ?
C33 C34 C35 F35 -179.1(3) . . . . ?
F34 C34 C35 C36 -179.2(3) . . . . ?
C33 C34 C35 C36 1.4(5) . . . . ?
F35 C35 C36 F36 -1.0(5) . . . . ?
C34 C35 C36 F36 178.5(3) . . . . ?
F35 C35 C36 C31 178.3(3) . . . . ?
C34 C35 C36 C31 -2.2(5) . . . . ?
C32 C31 C36 F36 -179.6(3) . . . . ?
B1 C31 C36 F36 -0.2(4) . . . . ?
C32 C31 C36 C35 1.0(5) . . . . ?
B1 C31 C36 C35 -179.6(3) . . . . ?
C2 B1 C41 C46 94.7(3) . . . . ?
C31 B1 C41 C46 -135.7(3) . . . . ?
I1 B1 C41 C46 -23.9(3) . . . . ?
C2 B1 C41 C42 -84.2(3) . . . . ?
C31 B1 C41 C42 45.5(3) . . . . ?
I1 B1 C41 C42 157.2(2) . . . . ?
C46 C41 C42 F42 -175.2(2) . . . . ?
B1 C41 C42 F42 3.8(4) . . . . ?
C46 C41 C42 C43 3.7(4) . . . . ?
B1 C41 C42 C43 -177.2(2) . . . . ?
F42 C42 C43 F43 0.1(4) . . . . ?
C41 C42 C43 F43 -178.9(2) . . . . ?
F42 C42 C43 C44 177.7(2) . . . . ?
C41 C42 C43 C44 -1.3(4) . . . . ?
F43 C43 C44 F44 -0.7(4) . . . . ?
C42 C43 C44 F44 -178.3(3) . . . . ?
F43 C43 C44 C45 176.4(3) . . . . ?
C42 C43 C44 C45 -1.2(4) . . . . ?
F44 C44 C45 F45 -0.1(5) . . . . ?
C43 C44 C45 F45 -177.1(3) . . . . ?
F44 C44 C45 C46 178.1(3) . . . . ?
C43 C44 C45 C46 1.0(4) . . . . ?
C42 C41 C46 F46 174.3(3) . . . . ?
B1 C41 C46 F46 -4.6(5) . . . . ?
C42 C41 C46 C45 -3.9(4) . . . . ?
B1 C41 C46 C45 177.2(3) . . . . ?
F45 C45 C46 F46 1.6(4) . . . . ?
C44 C45 C46 F46 -176.6(3) . . . . ?
F45 C45 C46 C41 179.9(3) . . . . ?
C44 C45 C46 C41 1.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.061
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erk7599
_database_code_depnum_ccdc_archive 'CCDC 1500837'
_audit_update_record             
;
2016-08-24 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H30 B F10 P'
_chemical_formula_weight         658.35

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   13.8025(2)
_cell_length_b                   13.6770(2)
_cell_length_c                   16.4268(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.949(1)
_cell_angle_gamma                90.00
_cell_volume                     3063.25(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6864
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21108
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5311
_reflns_number_gt                4203
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0364P)²+3.1651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'at B from difmap, others geom'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5311
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1414
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.80202(6) 0.55321(6) 0.09410(5) 0.0422(2) Uani 1 1 d . . .
C1 C 0.8711(2) 0.4658(2) 0.04384(18) 0.0462(7) Uani 1 1 d . . .
H1A H 0.8280 0.4379 -0.0034 0.055 Uiso 1 1 calc R . .
H1B H 0.9243 0.5003 0.0227 0.055 Uiso 1 1 calc R . .
C2 C 0.9155(2) 0.3819(2) 0.10027(18) 0.0484(7) Uani 1 1 d . . .
H2A H 0.8681 0.3589 0.1346 0.058 Uiso 1 1 calc R . .
H2B H 0.9745 0.4044 0.1365 0.058 Uiso 1 1 calc R . .
C3 C 0.8962(3) 0.6189(3) 0.1603(2) 0.0614(9) Uani 1 1 d . . .
H3A H 0.9376 0.5730 0.1947 0.092 Uiso 1 1 calc R . .
H3B H 0.8661 0.6635 0.1949 0.092 Uiso 1 1 calc R . .
H3C H 0.9356 0.6557 0.1269 0.092 Uiso 1 1 calc R . .
C11 C 0.7375(2) 0.6496(2) 0.03075(18) 0.0450(7) Uani 1 1 d . . .
C12 C 0.7486(2) 0.6667(2) -0.05212(18) 0.0479(7) Uani 1 1 d . . .
C13 C 0.7050(2) 0.7494(2) -0.0917(2) 0.0561(8) Uani 1 1 d . . .
H13 H 0.7140 0.7615 -0.1463 0.067 Uiso 1 1 calc R . .
C14 C 0.6491(3) 0.8141(2) -0.0544(2) 0.0623(9) Uani 1 1 d . . .
C15 C 0.6367(3) 0.7948(2) 0.0257(2) 0.0628(9) Uani 1 1 d . . .
H15 H 0.5973 0.8373 0.0515 0.075 Uiso 1 1 calc R . .
C16 C 0.6798(2) 0.7154(2) 0.0700(2) 0.0533(8) Uani 1 1 d . . .
C17 C 0.8036(3) 0.6015(3) -0.10345(18) 0.0587(9) Uani 1 1 d . . .
H17A H 0.8722 0.5988 -0.0790 0.088 Uiso 1 1 calc R . .
H17B H 0.7980 0.6276 -0.1589 0.088 Uiso 1 1 calc R . .
H17C H 0.7759 0.5362 -0.1055 0.088 Uiso 1 1 calc R . .
C18 C 0.6021(3) 0.9021(3) -0.1002(3) 0.0903(13) Uani 1 1 d . . .
H18A H 0.6390 0.9200 -0.1436 0.135 Uiso 1 1 calc R . .
H18B H 0.6019 0.9564 -0.0623 0.135 Uiso 1 1 calc R . .
H18C H 0.5352 0.8864 -0.1242 0.135 Uiso 1 1 calc R . .
C19 C 0.6600(3) 0.7046(3) 0.1577(2) 0.0762(12) Uani 1 1 d . . .
H19A H 0.6319 0.7647 0.1749 0.114 Uiso 1 1 calc R . .
H19B H 0.7210 0.6909 0.1938 0.114 Uiso 1 1 calc R . .
H19C H 0.6144 0.6512 0.1605 0.114 Uiso 1 1 calc R . .
C21 C 0.7148(2) 0.4826(2) 0.14295(17) 0.0406(6) Uani 1 1 d . . .
C22 C 0.7234(2) 0.4690(2) 0.22908(17) 0.0473(7) Uani 1 1 d . . .
C23 C 0.6482(2) 0.4206(2) 0.25992(19) 0.0546(8) Uani 1 1 d . . .
H23 H 0.6532 0.4127 0.3173 0.066 Uiso 1 1 calc R . .
C24 C 0.5672(2) 0.3840(2) 0.2104(2) 0.0532(8) Uani 1 1 d . . .
C25 C 0.5638(2) 0.3922(2) 0.12585(19) 0.0507(7) Uani 1 1 d . . .
H25 H 0.5109 0.3636 0.0909 0.061 Uiso 1 1 calc R . .
C26 C 0.6353(2) 0.4411(2) 0.09068(17) 0.0430(7) Uani 1 1 d . . .
C27 C 0.8097(3) 0.5024(3) 0.29136(18) 0.0636(9) Uani 1 1 d . . .
H27A H 0.8123 0.5732 0.2921 0.095 Uiso 1 1 calc R . .
H27B H 0.8700 0.4767 0.2762 0.095 Uiso 1 1 calc R . .
H27C H 0.8021 0.4785 0.3456 0.095 Uiso 1 1 calc R . .
C28 C 0.4849(3) 0.3366(3) 0.2456(2) 0.0712(10) Uani 1 1 d . . .
H28A H 0.4243 0.3715 0.2270 0.107 Uiso 1 1 calc R . .
H28B H 0.4989 0.3386 0.3053 0.107 Uiso 1 1 calc R . .
H28C H 0.4782 0.2692 0.2274 0.107 Uiso 1 1 calc R . .
C29 C 0.6222(2) 0.4425(2) -0.00289(17) 0.0508(7) Uani 1 1 d . . .
H29A H 0.6709 0.4004 -0.0216 0.076 Uiso 1 1 calc R . .
H29B H 0.6304 0.5088 -0.0217 0.076 Uiso 1 1 calc R . .
H29C H 0.5571 0.4193 -0.0251 0.076 Uiso 1 1 calc R . .
B1 B 0.9431(3) 0.2936(3) 0.0403(2) 0.0444(8) Uani 1 1 d . . .
H01 H 0.986(2) 0.326(2) -0.0081(17) 0.049(8) Uiso 1 1 d . . .
C31 C 1.0092(2) 0.2041(2) 0.08371(18) 0.0473(7) Uani 1 1 d . . .
F32 F 0.98278(15) 0.23336(16) 0.22015(11) 0.0700(6) Uani 1 1 d . . .
C32 C 1.0249(2) 0.1796(2) 0.16648(19) 0.0522(8) Uani 1 1 d . . .
F33 F 1.09542(18) 0.08438(17) 0.28129(12) 0.0847(7) Uani 1 1 d . . .
C33 C 1.0833(3) 0.1031(3) 0.1994(2) 0.0604(9) Uani 1 1 d . . .
F34 F 1.18982(18) -0.02666(17) 0.18139(16) 0.0921(7) Uani 1 1 d . . .
C34 C 1.1302(3) 0.0457(2) 0.1494(2) 0.0631(9) Uani 1 1 d . . .
F35 F 1.16246(19) 0.01025(17) 0.01590(15) 0.0953(8) Uani 1 1 d . . .
C35 C 1.1163(3) 0.0652(3) 0.0667(2) 0.0626(9) Uani 1 1 d . . .
F36 F 1.04806(17) 0.15706(16) -0.04603(11) 0.0778(6) Uani 1 1 d . . .
C36 C 1.0574(2) 0.1420(2) 0.0361(2) 0.0553(8) Uani 1 1 d . . .
C41 C 0.8403(2) 0.2503(2) -0.01016(18) 0.0455(7) Uani 1 1 d . . .
F42 F 0.86967(15) 0.30378(16) -0.14159(11) 0.0705(6) Uani 1 1 d . . .
C42 C 0.8112(2) 0.2580(2) -0.09438(18) 0.0513(8) Uani 1 1 d . . .
F43 F 0.70214(16) 0.23079(18) -0.21849(11) 0.0815(7) Uani 1 1 d . . .
C43 C 0.7237(3) 0.2229(3) -0.13592(19) 0.0588(9) Uani 1 1 d . . .
F44 F 0.57268(16) 0.14342(17) -0.13216(15) 0.0859(7) Uani 1 1 d . . .
C44 C 0.6589(3) 0.1782(3) -0.0930(2) 0.0606(9) Uani 1 1 d . . .
F45 F 0.61891(16) 0.12578(19) 0.03364(15) 0.0917(8) Uani 1 1 d . . .
C45 C 0.6823(3) 0.1688(3) -0.0093(2) 0.0604(9) Uani 1 1 d . . .
F46 F 0.79081(15) 0.19063(17) 0.11230(12) 0.0746(6) Uani 1 1 d . . .
C46 C 0.7710(2) 0.2037(2) 0.02945(19) 0.0539(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C3 1.800(3) . ?
P1 C1 1.807(3) . ?
P1 C21 1.824(3) . ?
P1 C11 1.824(3) . ?
C1 C2 1.541(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 B1 1.640(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C11 C12 1.413(4) . ?
C11 C16 1.422(4) . ?
C12 C13 1.394(4) . ?
C12 C17 1.510(4) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.379(5) . ?
C14 C18 1.512(5) . ?
C15 C16 1.388(5) . ?
C15 H15 0.9400 . ?
C16 C19 1.514(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C21 C26 1.404(4) . ?
C21 C22 1.414(4) . ?
C22 C23 1.391(4) . ?
C22 C27 1.514(4) . ?
C23 C24 1.371(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.387(4) . ?
C24 C28 1.500(4) . ?
C25 C26 1.390(4) . ?
C25 H25 0.9400 . ?
C26 C29 1.520(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
B1 C31 1.624(5) . ?
B1 C41 1.638(5) . ?
B1 H01 1.16(3) . ?
C31 C32 1.384(4) . ?
C31 C36 1.392(4) . ?
F32 C32 1.347(3) . ?
C32 C33 1.378(5) . ?
F33 C33 1.354(4) . ?
C33 C34 1.370(5) . ?
F34 C34 1.341(4) . ?
C34 C35 1.368(5) . ?
F35 C35 1.353(4) . ?
C35 C36 1.375(5) . ?
F36 C36 1.351(4) . ?
C41 C42 1.383(4) . ?
C41 C46 1.393(4) . ?
F42 C42 1.357(4) . ?
C42 C43 1.378(5) . ?
F43 C43 1.347(4) . ?
C43 C44 1.366(5) . ?
F44 C44 1.349(4) . ?
C44 C45 1.368(5) . ?
F45 C45 1.342(4) . ?
C45 C46 1.375(5) . ?
F46 C46 1.358(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 P1 C1 102.89(16) . . ?
C3 P1 C21 117.57(14) . . ?
C1 P1 C21 106.39(13) . . ?
C3 P1 C11 103.07(16) . . ?
C1 P1 C11 117.59(13) . . ?
C21 P1 C11 109.71(13) . . ?
C2 C1 P1 113.98(19) . . ?
C2 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 B1 107.1(2) . . ?
C1 C2 H2A 110.3 . . ?
B1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
B1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C11 C16 119.0(3) . . ?
C12 C11 P1 123.5(2) . . ?
C16 C11 P1 117.2(2) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 C17 115.9(3) . . ?
C11 C12 C17 125.4(3) . . ?
C14 C13 C12 123.0(3) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C15 C14 C13 117.5(3) . . ?
C15 C14 C18 121.4(3) . . ?
C13 C14 C18 121.1(3) . . ?
C14 C15 C16 122.9(3) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C11 118.8(3) . . ?
C15 C16 C19 116.7(3) . . ?
C11 C16 C19 124.5(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 119.7(3) . . ?
C26 C21 P1 116.9(2) . . ?
C22 C21 P1 123.5(2) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 C27 116.7(3) . . ?
C21 C22 C27 124.8(3) . . ?
C24 C23 C22 122.9(3) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C23 C24 C25 117.5(3) . . ?
C23 C24 C28 121.7(3) . . ?
C25 C24 C28 120.7(3) . . ?
C24 C25 C26 122.6(3) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 118.6(3) . . ?
C25 C26 C29 116.5(3) . . ?
C21 C26 C29 124.8(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 B1 C41 109.4(3) . . ?
C31 B1 C2 117.3(3) . . ?
C41 B1 C2 107.9(2) . . ?
C31 B1 H01 106.0(14) . . ?
C41 B1 H01 106.9(14) . . ?
C2 B1 H01 108.9(14) . . ?
C32 C31 C36 112.9(3) . . ?
C32 C31 B1 127.3(3) . . ?
C36 C31 B1 119.9(3) . . ?
F32 C32 C33 116.3(3) . . ?
F32 C32 C31 119.5(3) . . ?
C33 C32 C31 124.2(3) . . ?
F33 C33 C34 119.3(3) . . ?
F33 C33 C32 120.5(3) . . ?
C34 C33 C32 120.1(3) . . ?
F34 C34 C35 121.1(3) . . ?
F34 C34 C33 120.4(3) . . ?
C35 C34 C33 118.5(3) . . ?
F35 C35 C34 119.8(3) . . ?
F35 C35 C36 120.5(3) . . ?
C34 C35 C36 119.7(3) . . ?
F36 C36 C35 116.1(3) . . ?
F36 C36 C31 119.2(3) . . ?
C35 C36 C31 124.7(3) . . ?
C42 C41 C46 112.8(3) . . ?
C42 C41 B1 125.0(3) . . ?
C46 C41 B1 122.2(3) . . ?
F42 C42 C43 115.6(3) . . ?
F42 C42 C41 120.0(3) . . ?
C43 C42 C41 124.4(3) . . ?
F43 C43 C44 119.8(3) . . ?
F43 C43 C42 120.6(3) . . ?
C44 C43 C42 119.6(3) . . ?
F44 C44 C43 120.7(3) . . ?
F44 C44 C45 119.9(3) . . ?
C43 C44 C45 119.4(3) . . ?
F45 C45 C44 119.9(3) . . ?
F45 C45 C46 121.0(3) . . ?
C44 C45 C46 119.1(3) . . ?
F46 C46 C45 116.4(3) . . ?
F46 C46 C41 118.9(3) . . ?
C45 C46 C41 124.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 P1 C1 C2 72.7(3) . . . . ?
C21 P1 C1 C2 -51.5(3) . . . . ?
C11 P1 C1 C2 -174.8(2) . . . . ?
P1 C1 C2 B1 161.9(2) . . . . ?
C3 P1 C11 C12 104.1(3) . . . . ?
C1 P1 C11 C12 -8.2(3) . . . . ?
C21 P1 C11 C12 -129.9(3) . . . . ?
C3 P1 C11 C16 -70.4(3) . . . . ?
C1 P1 C11 C16 177.3(2) . . . . ?
C21 P1 C11 C16 55.6(3) . . . . ?
C16 C11 C12 C13 1.9(4) . . . . ?
P1 C11 C12 C13 -172.5(2) . . . . ?
C16 C11 C12 C17 -177.1(3) . . . . ?
P1 C11 C12 C17 8.4(4) . . . . ?
C11 C12 C13 C14 -1.7(5) . . . . ?
C17 C12 C13 C14 177.4(3) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C12 C13 C14 C18 -179.2(3) . . . . ?
C13 C14 C15 C16 1.7(6) . . . . ?
C18 C14 C15 C16 -179.1(4) . . . . ?
C14 C15 C16 C11 -1.5(5) . . . . ?
C14 C15 C16 C19 179.4(4) . . . . ?
C12 C11 C16 C15 -0.4(5) . . . . ?
P1 C11 C16 C15 174.4(3) . . . . ?
C12 C11 C16 C19 178.6(3) . . . . ?
P1 C11 C16 C19 -6.7(5) . . . . ?
C3 P1 C21 C26 172.8(2) . . . . ?
C1 P1 C21 C26 -72.6(2) . . . . ?
C11 P1 C21 C26 55.6(2) . . . . ?
C3 P1 C21 C22 -6.6(3) . . . . ?
C1 P1 C21 C22 108.0(3) . . . . ?
C11 P1 C21 C22 -123.9(3) . . . . ?
C26 C21 C22 C23 -4.7(4) . . . . ?
P1 C21 C22 C23 174.7(2) . . . . ?
C26 C21 C22 C27 174.6(3) . . . . ?
P1 C21 C22 C27 -6.0(4) . . . . ?
C21 C22 C23 C24 1.3(5) . . . . ?
C27 C22 C23 C24 -178.1(3) . . . . ?
C22 C23 C24 C25 3.1(5) . . . . ?
C22 C23 C24 C28 -176.9(3) . . . . ?
C23 C24 C25 C26 -4.3(5) . . . . ?
C28 C24 C25 C26 175.7(3) . . . . ?
C24 C25 C26 C21 0.9(5) . . . . ?
C24 C25 C26 C29 179.1(3) . . . . ?
C22 C21 C26 C25 3.7(4) . . . . ?
P1 C21 C26 C25 -175.8(2) . . . . ?
C22 C21 C26 C29 -174.3(3) . . . . ?
P1 C21 C26 C29 6.2(4) . . . . ?
C1 C2 B1 C31 169.1(3) . . . . ?
C1 C2 B1 C41 -66.9(3) . . . . ?
C41 B1 C31 C32 -105.4(4) . . . . ?
C2 B1 C31 C32 17.8(5) . . . . ?
C41 B1 C31 C36 74.5(3) . . . . ?
C2 B1 C31 C36 -162.3(3) . . . . ?
C36 C31 C32 F32 -179.9(3) . . . . ?
B1 C31 C32 F32 -0.1(5) . . . . ?
C36 C31 C32 C33 1.1(5) . . . . ?
B1 C31 C32 C33 -179.1(3) . . . . ?
F32 C32 C33 F33 0.5(5) . . . . ?
C31 C32 C33 F33 179.5(3) . . . . ?
F32 C32 C33 C34 -178.9(3) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
F33 C33 C34 F34 -1.8(5) . . . . ?
C32 C33 C34 F34 177.6(3) . . . . ?
F33 C33 C34 C35 179.4(3) . . . . ?
C32 C33 C34 C35 -1.2(5) . . . . ?
F34 C34 C35 F35 0.6(5) . . . . ?
C33 C34 C35 F35 179.4(3) . . . . ?
F34 C34 C35 C36 -177.8(3) . . . . ?
C33 C34 C35 C36 1.0(6) . . . . ?
F35 C35 C36 F36 1.0(5) . . . . ?
C34 C35 C36 F36 179.4(3) . . . . ?
F35 C35 C36 C31 -178.2(3) . . . . ?
C34 C35 C36 C31 0.2(6) . . . . ?
C32 C31 C36 F36 179.6(3) . . . . ?
B1 C31 C36 F36 -0.2(5) . . . . ?
C32 C31 C36 C35 -1.2(5) . . . . ?
B1 C31 C36 C35 178.9(3) . . . . ?
C31 B1 C41 C42 -117.9(3) . . . . ?
C2 B1 C41 C42 113.5(3) . . . . ?
C31 B1 C41 C46 64.2(4) . . . . ?
C2 B1 C41 C46 -64.4(4) . . . . ?
C46 C41 C42 F42 178.4(3) . . . . ?
B1 C41 C42 F42 0.3(4) . . . . ?
C46 C41 C42 C43 -0.6(5) . . . . ?
B1 C41 C42 C43 -178.7(3) . . . . ?
F42 C42 C43 F43 3.0(4) . . . . ?
C41 C42 C43 F43 -178.0(3) . . . . ?
F42 C42 C43 C44 -178.1(3) . . . . ?
C41 C42 C43 C44 0.9(5) . . . . ?
F43 C43 C44 F44 -1.2(5) . . . . ?
C42 C43 C44 F44 179.9(3) . . . . ?
F43 C43 C44 C45 178.7(3) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
F44 C44 C45 F45 -0.6(5) . . . . ?
C43 C44 C45 F45 179.5(3) . . . . ?
F44 C44 C45 C46 179.2(3) . . . . ?
C43 C44 C45 C46 -0.7(5) . . . . ?
F45 C45 C46 F46 1.1(5) . . . . ?
C44 C45 C46 F46 -178.8(3) . . . . ?
F45 C45 C46 C41 -179.2(3) . . . . ?
C44 C45 C46 C41 1.0(5) . . . . ?
C42 C41 C46 F46 179.4(3) . . . . ?
B1 C41 C46 F46 -2.4(5) . . . . ?
C42 C41 C46 C45 -0.3(5) . . . . ?
B1 C41 C46 C45 177.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.044
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erk7635
_database_code_depnum_ccdc_archive 'CCDC 1500838'
_audit_update_record             
;
2016-08-24 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H30 B F10 P'
_chemical_formula_weight         658.35

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.7033(2)
_cell_length_b                   14.0272(3)
_cell_length_c                   18.5652(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.9430(10)
_cell_angle_gamma                90.00
_cell_volume                     3043.73(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6891
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9827
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25020
_diffrn_reflns_av_R_equivalents  0.122
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6095
_reflns_number_gt                3318
_reflns_threshold_expression     >2sigma(I)

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

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

 The hydrogen at P1 atom was refined freely.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0086P)²+5.7573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6095
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_gt           0.0953
_refine_ls_wR_factor_ref         0.1697
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.93826(10) 0.67190(10) 0.02620(7) 0.0401(3) Uani 1 1 d . . .
H01 H 0.996(3) 0.590(3) 0.051(2) 0.047(12) Uiso 1 1 d . . .
B1 B 1.1973(5) 0.8600(4) 0.1096(3) 0.0424(14) Uani 1 1 d . . .
C1 C 1.0477(4) 0.7618(4) 0.0304(2) 0.0449(12) Uani 1 1 d . . .
H1A H 1.1082 0.7439 -0.0016 0.054 Uiso 1 1 calc R . .
H1B H 1.0150 0.8225 0.0133 0.054 Uiso 1 1 calc R . .
C2 C 1.0994(4) 0.7745(4) 0.1071(2) 0.0449(12) Uani 1 1 d . . .
H2A H 1.1345 0.7145 0.1238 0.054 Uiso 1 1 calc R . .
H2B H 1.0388 0.7908 0.1394 0.054 Uiso 1 1 calc R . .
C3 C 1.1327(5) 0.9613(4) 0.0889(3) 0.0609(15) Uani 1 1 d . . .
H3A H 1.0734 0.9732 0.1224 0.091 Uiso 1 1 calc R . .
H3B H 1.0987 0.9576 0.0402 0.091 Uiso 1 1 calc R . .
H3C H 1.1880 1.0129 0.0918 0.091 Uiso 1 1 calc R . .
C11 C 0.8835(4) 0.6359(4) -0.0627(3) 0.0428(12) Uani 1 1 d . . .
C12 C 0.8202(4) 0.5503(4) -0.0667(3) 0.0486(13) Uani 1 1 d . . .
C13 C 0.7897(4) 0.5123(4) -0.1337(3) 0.0552(14) Uani 1 1 d . . .
H13 H 0.7467 0.4557 -0.1360 0.066 Uiso 1 1 calc R . .
C14 C 0.8198(4) 0.5540(4) -0.1977(3) 0.0528(13) Uani 1 1 d . . .
C15 C 0.8788(4) 0.6399(4) -0.1918(3) 0.0514(14) Uani 1 1 d . . .
H15 H 0.8985 0.6704 -0.2345 0.062 Uiso 1 1 calc R . .
C16 C 0.9107(4) 0.6836(4) -0.1265(2) 0.0443(12) Uani 1 1 d . . .
C17 C 0.7842(5) 0.4976(4) -0.0006(3) 0.0625(16) Uani 1 1 d . . .
H17A H 0.7503 0.4369 -0.0149 0.094 Uiso 1 1 calc R . .
H17B H 0.7286 0.5354 0.0238 0.094 Uiso 1 1 calc R . .
H17C H 0.8506 0.4865 0.0318 0.094 Uiso 1 1 calc R . .
C18 C 0.7903(5) 0.5074(4) -0.2696(3) 0.0744(18) Uani 1 1 d . . .
H18A H 0.7934 0.4386 -0.2641 0.112 Uiso 1 1 calc R . .
H18B H 0.8448 0.5273 -0.3042 0.112 Uiso 1 1 calc R . .
H18C H 0.7139 0.5262 -0.2865 0.112 Uiso 1 1 calc R . .
C19 C 0.9669(4) 0.7805(4) -0.1302(2) 0.0514(13) Uani 1 1 d . . .
H19A H 1.0473 0.7749 -0.1154 0.077 Uiso 1 1 calc R . .
H19B H 0.9301 0.8243 -0.0983 0.077 Uiso 1 1 calc R . .
H19C H 0.9595 0.8042 -0.1793 0.077 Uiso 1 1 calc R . .
C21 C 0.8324(4) 0.6950(3) 0.0911(2) 0.0395(11) Uani 1 1 d . . .
C22 C 0.7512(4) 0.7676(4) 0.0766(3) 0.0460(12) Uani 1 1 d . . .
C23 C 0.6715(4) 0.7865(4) 0.1284(3) 0.0529(14) Uani 1 1 d . . .
H23 H 0.6167 0.8346 0.1194 0.063 Uiso 1 1 calc R . .
C24 C 0.6710(4) 0.7365(4) 0.1918(3) 0.0520(14) Uani 1 1 d . . .
C25 C 0.7522(4) 0.6673(4) 0.2053(3) 0.0496(13) Uani 1 1 d . . .
H25 H 0.7523 0.6339 0.2491 0.060 Uiso 1 1 calc R . .
C26 C 0.8344(4) 0.6447(4) 0.1565(2) 0.0438(12) Uani 1 1 d . . .
C27 C 0.7495(4) 0.8261(4) 0.0095(3) 0.0592(15) Uani 1 1 d . . .
H27A H 0.6807 0.8649 0.0064 0.089 Uiso 1 1 calc R . .
H27B H 0.7503 0.7844 -0.0321 0.089 Uiso 1 1 calc R . .
H27C H 0.8162 0.8672 0.0106 0.089 Uiso 1 1 calc R . .
C28 C 0.5849(5) 0.7594(5) 0.2483(3) 0.0758(19) Uani 1 1 d . . .
H28A H 0.5905 0.7120 0.2863 0.114 Uiso 1 1 calc R . .
H28B H 0.5082 0.7589 0.2259 0.114 Uiso 1 1 calc R . .
H28C H 0.6013 0.8220 0.2686 0.114 Uiso 1 1 calc R . .
C29 C 0.9216(4) 0.5696(4) 0.1783(3) 0.0557(14) Uani 1 1 d . . .
H29A H 0.9186 0.5186 0.1430 0.083 Uiso 1 1 calc R . .
H29B H 0.9049 0.5441 0.2252 0.083 Uiso 1 1 calc R . .
H29C H 0.9974 0.5977 0.1807 0.083 Uiso 1 1 calc R . .
C31 C 1.2951(4) 0.8263(4) 0.0531(2) 0.0422(11) Uani 1 1 d . . .
F32 F 1.2557(3) 0.9402(3) -0.03885(17) 0.0882(11) Uani 1 1 d . . .
C32 C 1.3179(5) 0.8653(4) -0.0129(3) 0.0598(15) Uani 1 1 d . . .
C33 C 1.3988(6) 0.8321(5) -0.0575(3) 0.0690(17) Uani 1 1 d . . .
F33 F 1.4136(4) 0.8729(3) -0.12188(19) 0.1110(15) Uani 1 1 d . . .
F34 F 1.5424(3) 0.7197(3) -0.0809(2) 0.1027(14) Uani 1 1 d . . .
C34 C 1.4635(5) 0.7551(5) -0.0379(3) 0.0705(19) Uani 1 1 d . . .
F35 F 1.5070(3) 0.6340(3) 0.0467(2) 0.0875(11) Uani 1 1 d . . .
C35 C 1.4469(5) 0.7110(4) 0.0269(3) 0.0602(15) Uani 1 1 d . . .
F36 F 1.3522(2) 0.7013(2) 0.13321(15) 0.0615(8) Uani 1 1 d . . .
C36 C 1.3641(4) 0.7483(4) 0.0695(3) 0.0491(13) Uani 1 1 d . . .
C41 C 1.2608(4) 0.8770(4) 0.1891(2) 0.0446(12) Uani 1 1 d . . .
F42 F 1.3948(3) 0.9809(2) 0.13863(17) 0.0787(11) Uani 1 1 d . . .
C42 C 1.3531(4) 0.9405(4) 0.1982(3) 0.0533(14) Uani 1 1 d . . .
C43 C 1.4052(4) 0.9645(4) 0.2633(3) 0.0554(14) Uani 1 1 d . . .
F43 F 1.4941(3) 1.0257(3) 0.26587(18) 0.0847(11) Uani 1 1 d . . .
F44 F 1.4162(3) 0.9522(3) 0.38939(17) 0.0806(11) Uani 1 1 d . . .
C44 C 1.3667(5) 0.9273(4) 0.3252(3) 0.0565(14) Uani 1 1 d . . .
F45 F 1.2374(3) 0.8286(3) 0.38181(15) 0.0794(10) Uani 1 1 d . . .
C45 C 1.2778(4) 0.8646(4) 0.3204(3) 0.0515(13) Uani 1 1 d . . .
F46 F 1.1417(3) 0.7770(3) 0.25610(15) 0.0714(10) Uani 1 1 d . . .
C46 C 1.2286(4) 0.8410(4) 0.2542(3) 0.0492(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.796(5) . ?
P1 C21 1.802(4) . ?
P1 C11 1.812(5) . ?
P1 H01 1.41(4) . ?
B1 C41 1.635(7) . ?
B1 C3 1.646(7) . ?
B1 C2 1.658(7) . ?
B1 C31 1.661(7) . ?
C1 C2 1.528(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C11 C16 1.410(6) . ?
C11 C12 1.411(6) . ?
C12 C13 1.383(7) . ?
C12 C17 1.512(7) . ?
C13 C14 1.385(7) . ?
C13 H13 0.9400 . ?
C14 C15 1.391(7) . ?
C14 C18 1.510(7) . ?
C15 C16 1.393(6) . ?
C15 H15 0.9400 . ?
C16 C19 1.513(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C21 C26 1.403(6) . ?
C21 C22 1.410(6) . ?
C22 C23 1.399(6) . ?
C22 C27 1.490(6) . ?
C23 C24 1.371(7) . ?
C23 H23 0.9400 . ?
C24 C25 1.372(7) . ?
C24 C28 1.525(6) . ?
C25 C26 1.390(6) . ?
C25 H25 0.9400 . ?
C26 C29 1.508(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 C32 1.379(7) . ?
C31 C36 1.384(7) . ?
F32 C32 1.353(6) . ?
C32 C33 1.372(7) . ?
C33 F33 1.344(6) . ?
C33 C34 1.358(9) . ?
F34 C34 1.347(6) . ?
C34 C35 1.375(8) . ?
F35 C35 1.330(6) . ?
C35 C36 1.384(7) . ?
F36 C36 1.368(5) . ?
C41 C46 1.379(6) . ?
C41 C42 1.404(7) . ?
F42 C42 1.356(6) . ?
C42 C43 1.368(7) . ?
C43 F43 1.348(6) . ?
C43 C44 1.359(7) . ?
F44 C44 1.344(6) . ?
C44 C45 1.362(7) . ?
F45 C45 1.355(5) . ?
C45 C46 1.371(7) . ?
F46 C46 1.359(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C21 111.0(2) . . ?
C1 P1 C11 117.0(2) . . ?
C21 P1 C11 115.9(2) . . ?
C1 P1 H01 103.3(16) . . ?
C21 P1 H01 105.3(15) . . ?
C11 P1 H01 102.4(16) . . ?
C41 B1 C3 105.5(4) . . ?
C41 B1 C2 114.4(4) . . ?
C3 B1 C2 108.0(4) . . ?
C41 B1 C31 108.4(4) . . ?
C3 B1 C31 114.9(4) . . ?
C2 B1 C31 105.9(4) . . ?
C2 C1 P1 111.7(3) . . ?
C2 C1 H1A 109.3 . . ?
P1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 B1 110.6(4) . . ?
C1 C2 H2A 109.5 . . ?
B1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
B1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
B1 C3 H3A 109.5 . . ?
B1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
B1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C16 C11 C12 120.1(5) . . ?
C16 C11 P1 123.2(4) . . ?
C12 C11 P1 116.4(4) . . ?
C13 C12 C11 119.0(5) . . ?
C13 C12 C17 118.2(5) . . ?
C11 C12 C17 122.8(5) . . ?
C12 C13 C14 122.9(5) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C15 116.4(5) . . ?
C13 C14 C18 121.2(5) . . ?
C15 C14 C18 122.3(5) . . ?
C14 C15 C16 124.0(5) . . ?
C14 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C15 C16 C11 117.4(5) . . ?
C15 C16 C19 116.9(4) . . ?
C11 C16 C19 125.6(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 120.7(4) . . ?
C26 C21 P1 120.5(3) . . ?
C22 C21 P1 118.8(3) . . ?
C23 C22 C21 118.1(5) . . ?
C23 C22 C27 119.3(5) . . ?
C21 C22 C27 122.6(4) . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 119.0(4) . . ?
C23 C24 C28 121.0(5) . . ?
C25 C24 C28 120.0(5) . . ?
C24 C25 C26 122.6(5) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 117.8(5) . . ?
C25 C26 C29 117.8(4) . . ?
C21 C26 C29 124.3(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 111.8(5) . . ?
C32 C31 B1 128.2(5) . . ?
C36 C31 B1 119.9(4) . . ?
F32 C32 C33 115.0(5) . . ?
F32 C32 C31 120.0(5) . . ?
C33 C32 C31 125.0(6) . . ?
F33 C33 C34 118.8(6) . . ?
F33 C33 C32 121.1(6) . . ?
C34 C33 C32 120.0(6) . . ?
F34 C34 C33 121.6(6) . . ?
F34 C34 C35 119.0(7) . . ?
C33 C34 C35 119.4(5) . . ?
F35 C35 C34 120.7(6) . . ?
F35 C35 C36 121.7(6) . . ?
C34 C35 C36 117.6(6) . . ?
F36 C36 C31 119.1(4) . . ?
F36 C36 C35 114.7(5) . . ?
C31 C36 C35 126.2(5) . . ?
C46 C41 C42 111.7(5) . . ?
C46 C41 B1 127.2(4) . . ?
C42 C41 B1 120.8(4) . . ?
F42 C42 C43 117.1(5) . . ?
F42 C42 C41 118.3(4) . . ?
C43 C42 C41 124.6(5) . . ?
F43 C43 C44 120.2(5) . . ?
F43 C43 C42 119.7(5) . . ?
C44 C43 C42 120.1(5) . . ?
F44 C44 C43 120.2(5) . . ?
F44 C44 C45 121.3(5) . . ?
C43 C44 C45 118.5(5) . . ?
F45 C45 C44 118.9(5) . . ?
F45 C45 C46 121.0(5) . . ?
C44 C45 C46 120.0(5) . . ?
F46 C46 C45 114.6(4) . . ?
F46 C46 C41 120.3(5) . . ?
C45 C46 C41 125.1(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
C21 P1 C1 C2 52.9(4) . . . . ?
C11 P1 C1 C2 -171.1(3) . . . . ?
P1 C1 C2 B1 -178.3(3) . . . . ?
C41 B1 C2 C1 -178.2(4) . . . . ?
C3 B1 C2 C1 64.7(5) . . . . ?
C31 B1 C2 C1 -58.9(5) . . . . ?
C1 P1 C11 C16 -9.1(5) . . . . ?
C21 P1 C11 C16 124.7(4) . . . . ?
C1 P1 C11 C12 164.5(4) . . . . ?
C21 P1 C11 C12 -61.6(4) . . . . ?
C16 C11 C12 C13 2.7(7) . . . . ?
P1 C11 C12 C13 -171.2(4) . . . . ?
C16 C11 C12 C17 -177.5(5) . . . . ?
P1 C11 C12 C17 8.6(6) . . . . ?
C11 C12 C13 C14 0.8(8) . . . . ?
C17 C12 C13 C14 -179.0(5) . . . . ?
C12 C13 C14 C15 -2.8(8) . . . . ?
C12 C13 C14 C18 176.6(5) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
C18 C14 C15 C16 -177.9(5) . . . . ?
C14 C15 C16 C11 1.8(7) . . . . ?
C14 C15 C16 C19 -175.7(5) . . . . ?
C12 C11 C16 C15 -3.9(7) . . . . ?
P1 C11 C16 C15 169.6(3) . . . . ?
C12 C11 C16 C19 173.3(4) . . . . ?
P1 C11 C16 C19 -13.2(7) . . . . ?
C1 P1 C21 C26 -101.0(4) . . . . ?
C11 P1 C21 C26 122.4(4) . . . . ?
C1 P1 C21 C22 75.9(4) . . . . ?
C11 P1 C21 C22 -60.6(4) . . . . ?
C26 C21 C22 C23 -1.4(7) . . . . ?
P1 C21 C22 C23 -178.3(4) . . . . ?
C26 C21 C22 C27 176.9(5) . . . . ?
P1 C21 C22 C27 0.0(7) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C27 C22 C23 C24 -178.3(5) . . . . ?
C22 C23 C24 C25 1.1(8) . . . . ?
C22 C23 C24 C28 178.8(5) . . . . ?
C23 C24 C25 C26 -0.9(8) . . . . ?
C28 C24 C25 C26 -178.6(5) . . . . ?
C24 C25 C26 C21 -0.4(7) . . . . ?
C24 C25 C26 C29 178.0(5) . . . . ?
C22 C21 C26 C25 1.5(7) . . . . ?
P1 C21 C26 C25 178.4(3) . . . . ?
C22 C21 C26 C29 -176.8(5) . . . . ?
P1 C21 C26 C29 0.2(7) . . . . ?
C41 B1 C31 C32 -127.0(5) . . . . ?
C3 B1 C31 C32 -9.3(7) . . . . ?
C2 B1 C31 C32 109.8(6) . . . . ?
C41 B1 C31 C36 54.8(6) . . . . ?
C3 B1 C31 C36 172.5(4) . . . . ?
C2 B1 C31 C36 -68.4(5) . . . . ?
C36 C31 C32 F32 177.8(5) . . . . ?
B1 C31 C32 F32 -0.5(8) . . . . ?
C36 C31 C32 C33 -0.2(8) . . . . ?
B1 C31 C32 C33 -178.5(5) . . . . ?
F32 C32 C33 F33 0.3(9) . . . . ?
C31 C32 C33 F33 178.3(5) . . . . ?
F32 C32 C33 C34 -177.8(5) . . . . ?
C31 C32 C33 C34 0.3(10) . . . . ?
F33 C33 C34 F34 0.8(9) . . . . ?
C32 C33 C34 F34 178.9(5) . . . . ?
F33 C33 C34 C35 -178.1(5) . . . . ?
C32 C33 C34 C35 0.0(9) . . . . ?
F34 C34 C35 F35 -0.6(8) . . . . ?
C33 C34 C35 F35 178.3(5) . . . . ?
F34 C34 C35 C36 -179.2(5) . . . . ?
C33 C34 C35 C36 -0.3(9) . . . . ?
C32 C31 C36 F36 -179.9(4) . . . . ?
B1 C31 C36 F36 -1.5(7) . . . . ?
C32 C31 C36 C35 -0.1(7) . . . . ?
B1 C31 C36 C35 178.4(5) . . . . ?
F35 C35 C36 F36 1.6(7) . . . . ?
C34 C35 C36 F36 -179.9(5) . . . . ?
F35 C35 C36 C31 -178.2(5) . . . . ?
C34 C35 C36 C31 0.3(8) . . . . ?
C3 B1 C41 C46 106.4(6) . . . . ?
C2 B1 C41 C46 -12.2(7) . . . . ?
C31 B1 C41 C46 -130.1(5) . . . . ?
C3 B1 C41 C42 -67.6(6) . . . . ?
C2 B1 C41 C42 173.8(4) . . . . ?
C31 B1 C41 C42 55.9(6) . . . . ?
C46 C41 C42 F42 179.4(5) . . . . ?
B1 C41 C42 F42 -5.7(7) . . . . ?
C46 C41 C42 C43 -0.2(8) . . . . ?
B1 C41 C42 C43 174.7(5) . . . . ?
F42 C42 C43 F43 -0.2(8) . . . . ?
C41 C42 C43 F43 179.4(5) . . . . ?
F42 C42 C43 C44 179.2(5) . . . . ?
C41 C42 C43 C44 -1.2(9) . . . . ?
F43 C43 C44 F44 0.7(8) . . . . ?
C42 C43 C44 F44 -178.7(5) . . . . ?
F43 C43 C44 C45 -179.0(5) . . . . ?
C42 C43 C44 C45 1.6(8) . . . . ?
F44 C44 C45 F45 1.5(8) . . . . ?
C43 C44 C45 F45 -178.7(5) . . . . ?
F44 C44 C45 C46 179.6(5) . . . . ?
C43 C44 C45 C46 -0.6(8) . . . . ?
F45 C45 C46 F46 -2.7(7) . . . . ?
C44 C45 C46 F46 179.2(5) . . . . ?
F45 C45 C46 C41 177.2(5) . . . . ?
C44 C45 C46 C41 -0.8(8) . . . . ?
C42 C41 C46 F46 -178.9(4) . . . . ?
B1 C41 C46 F46 6.7(8) . . . . ?
C42 C41 C46 C45 1.2(7) . . . . ?
B1 C41 C46 C45 -173.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.060
#=============================================================================
#  end of cif data for "erk7635" (compound 9) 
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================

