# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Morton, Jason'
'Dureen, Meghan'
'Stephan, Douglas W.'

_publ_contact_author_name        'Stephan, Douglas W.'
_publ_contact_author_email       dstephan@chem.utoronto.ca

_publ_section_title              
;
Ring-Opening of Cyclopropanes by Frustrated Lewis Pairs
;

# Attachment '- all-cifs.cif.txt'

data_madt134_0m
_database_code_depnum_ccdc_archive 'CCDC 786848'
#TrackingRef '- all-cifs.cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H37 B F15 P'
_chemical_formula_weight         832.47

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                   10.2236(5)
_cell_length_b                   16.6138(7)
_cell_length_c                   21.9968(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4010(10)
_cell_angle_gamma                90.00
_cell_volume                     3674.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9528
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47102
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.55
_reflns_number_total             8462
_reflns_number_gt                4977
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1342P)^2^+2.0204P] where P=(Fo^2^+2Fc^2^)/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         8462
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.2410
_refine_ls_wR_factor_gt          0.2016
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.08847(9) 0.38490(5) 0.22259(4) 0.0336(2) Uani 1 1 d . . .
B1 B 0.3660(4) 0.2840(2) 0.04187(16) 0.0316(8) Uani 1 1 d . . .
F1 F 0.2482(3) 0.11901(14) 0.05688(14) 0.0660(7) Uani 1 1 d . . .
F2 F -0.0045(3) 0.07927(18) 0.02575(17) 0.0931(11) Uani 1 1 d . . .
F3 F -0.1863(3) 0.1858(2) -0.03298(14) 0.0918(11) Uani 1 1 d . . .
F4 F -0.1063(2) 0.3355(2) -0.05897(13) 0.0764(9) Uani 1 1 d . . .
F5 F 0.1461(2) 0.37983(14) -0.02491(10) 0.0485(6) Uani 1 1 d . . .
F6 F 0.6065(2) 0.37809(15) 0.07078(9) 0.0505(6) Uani 1 1 d . . .
F7 F 0.7334(2) 0.45801(15) -0.00455(11) 0.0574(7) Uani 1 1 d . . .
F8 F 0.6405(2) 0.45849(14) -0.12851(11) 0.0572(6) Uani 1 1 d . . .
F9 F 0.4068(3) 0.38576(18) -0.17355(10) 0.0670(8) Uani 1 1 d . . .
F10 F 0.2793(2) 0.30211(16) -0.10065(9) 0.0556(7) Uani 1 1 d . . .
F11 F 0.5460(3) 0.23684(18) 0.16500(10) 0.0706(8) Uani 1 1 d . . .
F12 F 0.7259(3) 0.1208(2) 0.17925(13) 0.0857(10) Uani 1 1 d . . .
F13 F 0.7568(3) 0.02384(17) 0.08340(15) 0.0791(9) Uani 1 1 d . . .
F14 F 0.6014(3) 0.04748(15) -0.02863(13) 0.0671(7) Uani 1 1 d . . .
F15 F 0.4199(2) 0.16404(14) -0.04537(10) 0.0538(6) Uani 1 1 d . . .
C1 C 0.3497(3) 0.3435(2) 0.09980(14) 0.0312(7) Uani 1 1 d . . .
H1A H 0.4389 0.3523 0.1251 0.037 Uiso 1 1 calc R . .
H1B H 0.3169 0.3964 0.0826 0.037 Uiso 1 1 calc R . .
C2 C 0.2578(3) 0.3147(2) 0.14228(14) 0.0320(7) Uani 1 1 d . . .
H2A H 0.2878 0.2611 0.1589 0.038 Uiso 1 1 calc R . .
H2B H 0.1668 0.3087 0.1181 0.038 Uiso 1 1 calc R . .
C3 C 0.2539(3) 0.3731(2) 0.19678(14) 0.0311(7) Uani 1 1 d . . .
H3A H 0.2668 0.4268 0.1783 0.037 Uiso 1 1 calc R . .
C4 C 0.3788(3) 0.3639(2) 0.24554(14) 0.0325(7) Uani 1 1 d . . .
C5 C 0.4687(4) 0.4270(2) 0.25486(17) 0.0414(9) Uani 1 1 d . . .
H5A H 0.4506 0.4748 0.2312 0.050 Uiso 1 1 calc R . .
C6 C 0.5861(4) 0.4212(3) 0.29882(19) 0.0564(11) Uani 1 1 d . . .
H6A H 0.6462 0.4652 0.3054 0.068 Uiso 1 1 calc R . .
C7 C 0.6138(4) 0.3518(3) 0.33207(19) 0.0627(13) Uani 1 1 d . . .
H7A H 0.6918 0.3481 0.3628 0.075 Uiso 1 1 calc R . .
C8 C 0.5286(5) 0.2877(3) 0.32094(18) 0.0591(13) Uani 1 1 d . . .
H8A H 0.5498 0.2388 0.3430 0.071 Uiso 1 1 calc R . .
C9 C 0.4120(4) 0.2932(2) 0.27798(16) 0.0436(9) Uani 1 1 d . . .
H9A H 0.3543 0.2480 0.2707 0.052 Uiso 1 1 calc R . .
C11 C 0.2139(3) 0.2507(2) 0.01473(14) 0.0339(8) Uani 1 1 d . . .
C12 C 0.1660(4) 0.1752(2) 0.02653(17) 0.0432(9) Uani 1 1 d . . .
C13 C 0.0340(5) 0.1527(3) 0.0114(2) 0.0589(12) Uani 1 1 d . . .
C14 C -0.0577(4) 0.2062(3) -0.0180(2) 0.0586(12) Uani 1 1 d . . .
C15 C -0.0167(4) 0.2819(3) -0.03087(17) 0.0512(11) Uani 1 1 d . . .
C16 C 0.1150(3) 0.3023(2) -0.01336(15) 0.0391(9) Uani 1 1 d . . .
C17 C 0.4320(3) 0.3368(2) -0.00893(15) 0.0308(7) Uani 1 1 d . . .
C18 C 0.5494(3) 0.3787(2) 0.01038(15) 0.0341(7) Uani 1 1 d . . .
C19 C 0.6180(3) 0.4207(2) -0.02768(17) 0.0371(8) Uani 1 1 d . . .
C20 C 0.5718(4) 0.4219(2) -0.08961(17) 0.0397(8) Uani 1 1 d . . .
C21 C 0.4547(4) 0.3833(2) -0.11217(16) 0.0437(9) Uani 1 1 d . . .
C22 C 0.3897(3) 0.3418(2) -0.07260(15) 0.0376(8) Uani 1 1 d . . .
C23 C 0.4733(3) 0.2086(2) 0.05805(16) 0.0365(8) Uani 1 1 d . . .
C24 C 0.5555(4) 0.1935(3) 0.11400(17) 0.0465(9) Uani 1 1 d . . .
C25 C 0.6501(4) 0.1330(3) 0.1228(2) 0.0551(11) Uani 1 1 d . . .
C26 C 0.6672(4) 0.0840(3) 0.0751(2) 0.0541(11) Uani 1 1 d . . .
C27 C 0.5881(4) 0.0957(2) 0.0190(2) 0.0474(10) Uani 1 1 d . . .
C28 C 0.4955(4) 0.1561(2) 0.01232(17) 0.0410(9) Uani 1 1 d . . .
C36A C 0.0979(7) 0.4112(6) 0.3036(3) 0.0415(18) Uani 0.50 1 d P . .
C36 C 0.1242(7) 0.4712(5) 0.2856(3) 0.0383(16) Uani 0.50 1 d P . .
C37 C 0.2304(5) 0.4644(3) 0.3315(2) 0.0743(16) Uani 1 1 d . . .
C38 C -0.0035(15) 0.4826(8) 0.3143(7) 0.046(3) Uani 0.50 1 d P . .
C38A C -0.0314(15) 0.4494(8) 0.3186(7) 0.051(3) Uani 0.50 1 d P . .
C39A C 0.1260(9) 0.3367(7) 0.3456(3) 0.055(3) Uani 0.50 1 d P . .
C39 C 0.1455(10) 0.5519(5) 0.2516(5) 0.061(2) Uani 0.50 1 d P . .
C40A C 0.0047(8) 0.4710(5) 0.1675(3) 0.0366(16) Uani 0.50 1 d P . .
C40 C -0.0276(7) 0.4158(6) 0.1554(3) 0.0397(17) Uani 0.50 1 d P . .
C41 C -0.1477(4) 0.4718(3) 0.1686(2) 0.0612(13) Uani 1 1 d . . .
C42 C 0.0317(4) 0.4615(3) 0.1054(2) 0.0563(11) Uani 1 1 d . . .
C43A C 0.0698(8) 0.5500(5) 0.1896(4) 0.051(2) Uani 0.50 1 d P . .
C43 C -0.0915(7) 0.3394(6) 0.1176(4) 0.0443(18) Uani 0.50 1 d P . .
C44 C -0.0284(7) 0.2905(4) 0.2011(3) 0.0367(16) Uani 0.50 1 d P . .
C44A C 0.0417(7) 0.2918(5) 0.2641(3) 0.0396(16) Uani 0.50 1 d P . .
C45 C -0.0853(8) 0.2797(6) 0.1319(4) 0.049(2) Uani 0.50 1 d P . .
C45A C 0.1213(8) 0.2813(6) 0.3307(4) 0.0447(19) Uani 0.50 1 d P . .
C46 C 0.0632(4) 0.2149(2) 0.2247(2) 0.0487(10) Uani 1 1 d . . .
C47 C -0.1279(6) 0.2951(3) 0.2522(4) 0.114(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0327(5) 0.0371(5) 0.0346(5) 0.0030(4) 0.0157(4) 0.0028(4)
B1 0.0266(18) 0.044(2) 0.0248(18) -0.0006(15) 0.0075(15) -0.0086(16)
F1 0.0575(16) 0.0473(14) 0.097(2) 0.0147(14) 0.0250(15) -0.0102(12)
F2 0.080(2) 0.076(2) 0.130(3) -0.0066(18) 0.037(2) -0.0495(17)
F3 0.0411(15) 0.153(3) 0.078(2) -0.0120(19) 0.0019(13) -0.0519(17)
F4 0.0316(13) 0.130(3) 0.0628(16) 0.0178(17) -0.0044(12) -0.0026(15)
F5 0.0340(11) 0.0584(14) 0.0504(13) 0.0107(11) 0.0008(10) -0.0035(10)
F6 0.0325(11) 0.0841(17) 0.0327(11) -0.0004(11) 0.0002(9) -0.0207(11)
F7 0.0388(12) 0.0756(17) 0.0575(14) -0.0010(12) 0.0074(11) -0.0305(12)
F8 0.0606(15) 0.0600(15) 0.0560(14) 0.0126(12) 0.0239(12) -0.0185(12)
F9 0.0670(17) 0.105(2) 0.0286(11) 0.0082(12) 0.0065(11) -0.0280(15)
F10 0.0501(13) 0.0896(18) 0.0257(10) -0.0076(11) 0.0030(9) -0.0337(12)
F11 0.0678(17) 0.109(2) 0.0314(12) -0.0062(13) -0.0018(11) 0.0363(16)
F12 0.0743(19) 0.124(3) 0.0557(16) 0.0241(17) 0.0036(14) 0.0475(18)
F13 0.0712(18) 0.0716(18) 0.102(2) 0.0275(16) 0.0359(16) 0.0298(15)
F14 0.0766(18) 0.0549(15) 0.0779(18) -0.0128(13) 0.0356(15) 0.0061(13)
F15 0.0573(14) 0.0639(15) 0.0400(12) -0.0158(11) 0.0080(11) 0.0011(12)
C1 0.0255(16) 0.0430(19) 0.0250(16) -0.0022(14) 0.0038(13) -0.0046(14)
C2 0.0256(16) 0.045(2) 0.0263(16) -0.0047(14) 0.0072(13) -0.0037(14)
C3 0.0268(16) 0.0397(19) 0.0271(16) -0.0007(14) 0.0057(13) 0.0006(14)
C4 0.0313(17) 0.0441(19) 0.0218(15) -0.0003(14) 0.0043(13) 0.0088(14)
C5 0.040(2) 0.051(2) 0.0322(18) -0.0055(16) 0.0033(15) 0.0005(17)
C6 0.037(2) 0.083(3) 0.046(2) -0.014(2) -0.0001(18) 0.002(2)
C7 0.043(2) 0.105(4) 0.035(2) -0.008(2) -0.0064(18) 0.020(3)
C8 0.063(3) 0.081(3) 0.033(2) 0.012(2) 0.008(2) 0.037(3)
C9 0.047(2) 0.054(2) 0.0319(18) 0.0045(17) 0.0116(16) 0.0156(18)
C11 0.0340(18) 0.047(2) 0.0223(15) -0.0067(14) 0.0083(13) -0.0130(15)
C12 0.042(2) 0.050(2) 0.041(2) -0.0081(17) 0.0140(17) -0.0106(18)
C13 0.059(3) 0.062(3) 0.059(3) -0.012(2) 0.020(2) -0.033(2)
C14 0.036(2) 0.097(4) 0.043(2) -0.017(2) 0.0071(18) -0.034(2)
C15 0.033(2) 0.089(3) 0.0299(19) 0.001(2) 0.0036(16) -0.011(2)
C16 0.0315(18) 0.060(2) 0.0255(17) -0.0014(16) 0.0040(14) -0.0127(17)
C17 0.0244(16) 0.0368(18) 0.0325(17) -0.0037(14) 0.0087(13) -0.0029(13)
C18 0.0276(17) 0.044(2) 0.0293(17) -0.0018(14) 0.0013(13) -0.0032(15)
C19 0.0286(18) 0.0394(19) 0.044(2) 0.0000(16) 0.0083(15) -0.0093(15)
C20 0.041(2) 0.040(2) 0.040(2) 0.0060(16) 0.0131(16) -0.0076(16)
C21 0.046(2) 0.054(2) 0.0310(18) 0.0016(16) 0.0057(16) -0.0080(18)
C22 0.0316(18) 0.051(2) 0.0300(17) -0.0055(15) 0.0062(14) -0.0142(16)
C23 0.0361(19) 0.045(2) 0.0306(17) 0.0036(15) 0.0113(14) -0.0073(16)
C24 0.043(2) 0.063(3) 0.035(2) 0.0060(18) 0.0108(16) 0.0106(19)
C25 0.048(2) 0.072(3) 0.047(2) 0.017(2) 0.0121(19) 0.016(2)
C26 0.045(2) 0.053(2) 0.070(3) 0.024(2) 0.026(2) 0.0137(19)
C27 0.054(2) 0.040(2) 0.056(2) 0.0005(18) 0.030(2) -0.0017(18)
C28 0.041(2) 0.047(2) 0.038(2) 0.0016(16) 0.0115(16) -0.0080(17)
C36A 0.036(4) 0.069(6) 0.019(3) -0.010(3) 0.006(3) 0.011(4)
C36 0.036(4) 0.044(4) 0.039(4) -0.012(3) 0.018(3) 0.000(3)
C37 0.070(3) 0.090(4) 0.071(3) -0.046(3) 0.035(3) -0.026(3)
C38 0.049(7) 0.059(8) 0.039(5) -0.003(6) 0.027(4) 0.010(6)
C38A 0.047(7) 0.062(9) 0.051(6) -0.002(7) 0.030(5) 0.013(6)
C39A 0.063(6) 0.081(7) 0.022(4) 0.005(4) 0.008(4) 0.040(5)
C39 0.082(7) 0.031(4) 0.079(7) -0.011(4) 0.036(5) -0.016(4)
C40A 0.041(4) 0.038(4) 0.030(4) 0.005(3) 0.005(3) 0.012(3)
C40 0.024(4) 0.056(5) 0.038(4) 0.007(4) 0.004(3) 0.009(3)
C41 0.033(2) 0.092(4) 0.059(3) 0.004(2) 0.0087(19) 0.024(2)
C42 0.050(2) 0.067(3) 0.054(3) 0.027(2) 0.017(2) 0.018(2)
C43A 0.056(5) 0.038(4) 0.062(5) 0.008(4) 0.018(4) 0.005(4)
C43 0.027(4) 0.065(6) 0.037(4) 0.002(4) -0.003(3) 0.002(4)
C44 0.032(4) 0.038(4) 0.043(4) -0.006(3) 0.016(3) -0.007(3)
C44A 0.036(4) 0.042(4) 0.045(4) 0.004(3) 0.017(3) -0.004(3)
C45 0.038(4) 0.067(6) 0.041(4) -0.018(4) 0.003(3) -0.011(4)
C45A 0.049(5) 0.058(5) 0.028(4) 0.014(4) 0.010(3) 0.006(4)
C46 0.049(2) 0.040(2) 0.062(3) 0.0022(19) 0.025(2) -0.0023(18)
C47 0.088(4) 0.055(3) 0.235(8) 0.022(4) 0.122(5) 0.003(3)

_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 C40 1.795(7) . ?
P1 C36A 1.820(6) . ?
P1 C3 1.889(3) . ?
P1 C44A 1.900(7) . ?
P1 C40A 1.968(7) . ?
P1 C44 1.976(7) . ?
P1 C36 1.981(7) . ?
B1 C1 1.645(5) . ?
B1 C17 1.656(5) . ?
B1 C11 1.657(5) . ?
B1 C23 1.661(6) . ?
F1 C12 1.350(5) . ?
F2 C13 1.338(5) . ?
F3 C14 1.341(4) . ?
F4 C15 1.346(5) . ?
F5 C16 1.362(4) . ?
F6 C18 1.351(4) . ?
F7 C19 1.348(4) . ?
F8 C20 1.346(4) . ?
F9 C21 1.351(4) . ?
F10 C22 1.356(4) . ?
F11 C24 1.352(5) . ?
F12 C25 1.356(5) . ?
F13 C26 1.346(5) . ?
F14 C27 1.345(5) . ?
F15 C28 1.368(4) . ?
C1 C2 1.517(4) . ?
C2 C3 1.548(4) . ?
C3 C4 1.519(5) . ?
C4 C5 1.384(5) . ?
C4 C9 1.385(5) . ?
C5 C6 1.403(5) . ?
C6 C7 1.367(7) . ?
C7 C8 1.370(7) . ?
C8 C9 1.384(6) . ?
C11 C16 1.382(5) . ?
C11 C12 1.388(5) . ?
C12 C13 1.382(6) . ?
C13 C14 1.366(7) . ?
C14 C15 1.370(7) . ?
C15 C16 1.375(5) . ?
C17 C18 1.387(4) . ?
C17 C22 1.392(5) . ?
C18 C19 1.375(5) . ?
C19 C20 1.359(5) . ?
C20 C21 1.370(5) . ?
C21 C22 1.372(5) . ?
C23 C28 1.381(5) . ?
C23 C24 1.382(5) . ?
C24 C25 1.384(6) . ?
C25 C26 1.363(7) . ?
C26 C27 1.362(6) . ?
C27 C28 1.369(6) . ?
C36A C36 1.123(11) . ?
C36A C39A 1.540(13) . ?
C36A C38A 1.555(16) . ?
C36A C38 1.621(16) . ?
C36A C37 1.641(9) . ?
C36 C37 1.348(9) . ?
C36 C38 1.561(15) . ?
C36 C39 1.570(12) . ?
C36 C38A 1.898(15) . ?
C38 C38A 0.636(13) . ?
C39A C45A 0.975(11) . ?
C39A C44A 1.989(12) . ?
C39 C43A 1.442(13) . ?
C40A C40 0.996(10) . ?
C40A C42 1.451(8) . ?
C40A C43A 1.511(12) . ?
C40A C41 1.562(8) . ?
C40 C42 1.548(9) . ?
C40 C43 1.591(13) . ?
C40 C41 1.608(9) . ?
C43 C45 1.039(11) . ?
C43 C44 2.005(11) . ?
C44 C44A 1.440(10) . ?
C44 C45 1.539(10) . ?
C44 C46 1.596(9) . ?
C44 C47 1.649(8) . ?
C44A C45A 1.552(11) . ?
C44A C46 1.580(9) . ?
C44A C47 1.707(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 P1 C36A 130.4(4) . . ?
C40 P1 C3 106.1(3) . . ?
C36A P1 C3 115.3(3) . . ?
C40 P1 C44A 116.2(4) . . ?
C36A P1 C44A 72.4(4) . . ?
C3 P1 C44A 112.1(2) . . ?
C40 P1 C40A 30.2(3) . . ?
C36A P1 C40A 111.6(4) . . ?
C3 P1 C40A 101.8(2) . . ?
C44A P1 C40A 140.2(3) . . ?
C40 P1 C44 75.4(4) . . ?
C36A P1 C44 110.3(4) . . ?
C3 P1 C44 112.4(2) . . ?
C44A P1 C44 43.6(3) . . ?
C40A P1 C44 104.6(3) . . ?
C40 P1 C36 112.4(4) . . ?
C36A P1 C36 34.0(3) . . ?
C3 P1 C36 102.9(2) . . ?
C44A P1 C36 106.4(3) . . ?
C40A P1 C36 84.8(3) . . ?
C44 P1 C36 140.2(3) . . ?
C1 B1 C17 108.4(3) . . ?
C1 B1 C11 105.1(3) . . ?
C17 B1 C11 113.8(3) . . ?
C1 B1 C23 116.3(3) . . ?
C17 B1 C23 102.1(3) . . ?
C11 B1 C23 111.5(3) . . ?
C2 C1 B1 116.6(3) . . ?
C1 C2 C3 112.6(3) . . ?
C4 C3 C2 110.4(3) . . ?
C4 C3 P1 118.8(2) . . ?
C2 C3 P1 116.6(2) . . ?
C5 C4 C9 118.1(3) . . ?
C5 C4 C3 118.7(3) . . ?
C9 C4 C3 123.1(3) . . ?
C4 C5 C6 120.9(4) . . ?
C7 C6 C5 119.7(4) . . ?
C6 C7 C8 119.8(4) . . ?
C7 C8 C9 120.8(4) . . ?
C8 C9 C4 120.6(4) . . ?
C16 C11 C12 112.9(3) . . ?
C16 C11 B1 121.1(3) . . ?
C12 C11 B1 125.0(3) . . ?
F1 C12 C13 115.2(4) . . ?
F1 C12 C11 120.6(3) . . ?
C13 C12 C11 124.1(4) . . ?
F2 C13 C14 120.0(4) . . ?
F2 C13 C12 120.4(5) . . ?
C14 C13 C12 119.6(4) . . ?
F3 C14 C13 120.7(4) . . ?
F3 C14 C15 120.3(5) . . ?
C13 C14 C15 119.0(4) . . ?
F4 C15 C14 119.6(4) . . ?
F4 C15 C16 121.1(4) . . ?
C14 C15 C16 119.3(4) . . ?
F5 C16 C15 115.5(4) . . ?
F5 C16 C11 119.5(3) . . ?
C15 C16 C11 125.0(4) . . ?
C18 C17 C22 111.8(3) . . ?
C18 C17 B1 119.7(3) . . ?
C22 C17 B1 128.4(3) . . ?
F6 C18 C19 115.2(3) . . ?
F6 C18 C17 119.6(3) . . ?
C19 C18 C17 125.2(3) . . ?
F7 C19 C20 119.6(3) . . ?
F7 C19 C18 120.7(3) . . ?
C20 C19 C18 119.7(3) . . ?
F8 C20 C19 121.1(3) . . ?
F8 C20 C21 120.2(3) . . ?
C19 C20 C21 118.6(3) . . ?
F9 C21 C20 118.9(3) . . ?
F9 C21 C22 121.3(3) . . ?
C20 C21 C22 119.8(3) . . ?
F10 C22 C21 114.5(3) . . ?
F10 C22 C17 120.7(3) . . ?
C21 C22 C17 124.8(3) . . ?
C28 C23 C24 112.3(3) . . ?
C28 C23 B1 120.6(3) . . ?
C24 C23 B1 126.9(3) . . ?
F11 C24 C23 121.2(3) . . ?
F11 C24 C25 115.1(3) . . ?
C23 C24 C25 123.6(4) . . ?
F12 C25 C26 118.9(4) . . ?
F12 C25 C24 120.4(4) . . ?
C26 C25 C24 120.7(4) . . ?
F13 C26 C27 120.5(4) . . ?
F13 C26 C25 121.2(4) . . ?
C27 C26 C25 118.3(4) . . ?
F14 C27 C26 119.6(4) . . ?
F14 C27 C28 121.2(4) . . ?
C26 C27 C28 119.2(4) . . ?
F15 C28 C27 115.8(3) . . ?
F15 C28 C23 118.4(3) . . ?
C27 C28 C23 125.9(4) . . ?
C36 C36A C39A 153.4(9) . . ?
C36 C36A C38A 88.8(8) . . ?
C39A C36A C38A 105.9(7) . . ?
C36 C36A C38 66.5(7) . . ?
C39A C36A C38 123.8(7) . . ?
C38A C36A C38 23.0(5) . . ?
C36 C36A C37 54.6(6) . . ?
C39A C36A C37 99.0(6) . . ?
C38A C36A C37 112.1(7) . . ?
C38 C36A C37 93.3(7) . . ?
C36 C36A P1 80.9(5) . . ?
C39A C36A P1 111.5(6) . . ?
C38A C36A P1 114.1(7) . . ?
C38 C36A P1 113.3(7) . . ?
C37 C36A P1 113.0(5) . . ?
C36A C36 C37 82.7(7) . . ?
C36A C36 C38 72.3(7) . . ?
C37 C36 C38 109.1(8) . . ?
C36A C36 C39 171.5(9) . . ?
C37 C36 C39 105.4(7) . . ?
C38 C36 C39 106.7(7) . . ?
C36A C36 C38A 55.0(6) . . ?
C37 C36 C38A 108.4(7) . . ?
C38 C36 C38A 18.0(6) . . ?
C39 C36 C38A 122.9(7) . . ?
C36A C36 P1 65.1(5) . . ?
C37 C36 P1 119.0(5) . . ?
C38 C36 P1 108.0(7) . . ?
C39 C36 P1 108.0(5) . . ?
C38A C36 P1 93.9(6) . . ?
C36 C37 C36A 42.7(4) . . ?
C38A C38 C36 113(3) . . ?
C38A C38 C36A 73(2) . . ?
C36 C38 C36A 41.3(5) . . ?
C38 C38A C36A 84(2) . . ?
C38 C38A C36 49(2) . . ?
C36A C38A C36 36.3(5) . . ?
C45A C39A C36A 124.2(9) . . ?
C45A C39A C44A 49.8(7) . . ?
C36A C39A C44A 75.9(5) . . ?
C43A C39 C36 109.6(7) . . ?
C40 C40A C42 76.0(7) . . ?
C40 C40A C43A 172.9(9) . . ?
C42 C40A C43A 104.4(6) . . ?
C40 C40A C41 74.2(7) . . ?
C42 C40A C41 112.0(5) . . ?
C43A C40A C41 111.8(6) . . ?
C40 C40A P1 65.2(6) . . ?
C42 C40A P1 111.4(4) . . ?
C43A C40A P1 108.4(5) . . ?
C41 C40A P1 108.7(5) . . ?
C40A C40 C42 65.4(6) . . ?
C40A C40 C43 163.9(9) . . ?
C42 C40 C43 101.4(6) . . ?
C40A C40 C41 69.2(7) . . ?
C42 C40 C41 104.7(5) . . ?
C43 C40 C41 107.5(5) . . ?
C40A C40 P1 84.5(6) . . ?
C42 C40 P1 116.1(5) . . ?
C43 C40 P1 110.5(6) . . ?
C41 C40 P1 115.5(5) . . ?
C40A C41 C40 36.6(4) . . ?
C40A C42 C40 38.6(4) . . ?
C39 C43A C40A 116.9(7) . . ?
C45 C43 C40 127.4(8) . . ?
C45 C43 C44 49.1(6) . . ?
C40 C43 C44 79.1(5) . . ?
C44A C44 C45 170.6(7) . . ?
C44A C44 C46 62.5(4) . . ?
C45 C44 C46 108.9(6) . . ?
C44A C44 C47 66.7(5) . . ?
C45 C44 C47 120.7(6) . . ?
C46 C44 C47 102.2(5) . . ?
C44A C44 P1 65.4(4) . . ?
C45 C44 P1 115.7(5) . . ?
C46 C44 P1 104.6(4) . . ?
C47 C44 P1 102.8(4) . . ?
C44A C44 C43 153.7(6) . . ?
C45 C44 C43 30.6(4) . . ?
C46 C44 C43 133.6(5) . . ?
C47 C44 C43 118.0(5) . . ?
P1 C44 C43 88.8(4) . . ?
C44 C44A C45A 172.4(8) . . ?
C44 C44A C46 63.6(4) . . ?
C45A C44A C46 109.0(6) . . ?
C44 C44A C47 62.5(5) . . ?
C45A C44A C47 119.5(6) . . ?
C46 C44A C47 100.4(5) . . ?
C44 C44A P1 71.0(4) . . ?
C45A C44A P1 114.2(5) . . ?
C46 C44A P1 108.8(4) . . ?
C47 C44A P1 103.8(4) . . ?
C44 C44A C39A 158.8(6) . . ?
C45A C44A C39A 28.7(4) . . ?
C46 C44A C39A 135.7(5) . . ?
C47 C44A C39A 112.8(5) . . ?
P1 C44A C39A 91.3(4) . . ?
C43 C45 C44 100.3(8) . . ?
C39A C45A C44A 101.4(8) . . ?
C44A C46 C44 53.9(4) . . ?
C44 C47 C44A 50.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.086

_vrf_PLAT241_madt134_0m          
;
PROBLEM:Check High Ueq as Compared to Neighbors for C47

RESPONSE:

This atoms is part of a disordered tBu group.
;
#===end

data_jgmm3_0m
_database_code_depnum_ccdc_archive 'CCDC 786849'
#TrackingRef '- all-cifs.cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.50 H40 B Cl3 F15 P'
_chemical_formula_weight         983.87

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   PBca

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

_cell_length_a                   19.5216(6)
_cell_length_b                   21.1148(6)
_cell_length_c                   21.3064(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8782.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4008
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9048
_exptl_absorpt_correction_T_max  0.9048
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            73253
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         27.36
_reflns_number_total             9905
_reflns_number_gt                6767
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0878P)^2^+10.1779P] where P=(Fo^2^+2Fc^2^)/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         9905
_refine_ls_number_parameters     602
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1830
_refine_ls_wR_factor_gt          0.1590
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.66660(3) 0.10179(3) 0.39517(4) 0.02846(17) Uani 1 1 d . . .
F1 F 0.93277(9) 0.05050(8) 0.32170(8) 0.0388(4) Uani 1 1 d . . .
F2 F 0.94751(9) 0.15994(8) 0.26291(10) 0.0469(5) Uani 1 1 d . . .
F3 F 0.89499(10) 0.17697(8) 0.14538(10) 0.0528(5) Uani 1 1 d . . .
F4 F 0.81901(11) 0.08220(10) 0.09248(9) 0.0576(5) Uani 1 1 d . . .
F5 F 0.79839(10) -0.02565(8) 0.15185(8) 0.0450(4) Uani 1 1 d . . .
F6 F 0.71741(8) -0.13084(9) 0.30524(9) 0.0434(4) Uani 1 1 d . . .
F7 F 0.67165(10) -0.22755(9) 0.24047(10) 0.0544(5) Uani 1 1 d . . .
F8 F 0.74384(10) -0.27380(10) 0.14080(10) 0.0554(5) Uani 1 1 d . . .
F9 F 0.86491(10) -0.21958(10) 0.10960(9) 0.0546(5) Uani 1 1 d . . .
F10 F 0.91167(9) -0.11909(9) 0.17285(8) 0.0429(4) Uani 1 1 d . . .
F11 F 1.00121(8) -0.03588(8) 0.23497(8) 0.0382(4) Uani 1 1 d . . .
F12 F 1.11458(8) -0.08102(9) 0.28418(10) 0.0507(5) Uani 1 1 d . . .
F13 F 1.11024(9) -0.16375(10) 0.38255(10) 0.0568(6) Uani 1 1 d . . .
F14 F 0.98563(10) -0.19967(10) 0.42903(10) 0.0531(5) Uani 1 1 d . . .
F15 F 0.87110(8) -0.15526(8) 0.38064(8) 0.0387(4) Uani 1 1 d . . .
C1 C 0.80934(13) -0.03646(12) 0.34492(13) 0.0268(5) Uani 1 1 d . . .
H1A H 0.7903 -0.0743 0.3661 0.032 Uiso 1 1 calc R . .
H1B H 0.8408 -0.0154 0.3748 0.032 Uiso 1 1 calc R . .
C2 C 0.75055(13) 0.00897(12) 0.32960(13) 0.0265(5) Uani 1 1 d . . .
H2A H 0.7231 -0.0088 0.2948 0.032 Uiso 1 1 calc R . .
H2B H 0.7698 0.0499 0.3154 0.032 Uiso 1 1 calc R . .
C3 C 0.70286(13) 0.02068(12) 0.38746(13) 0.0273(6) Uani 1 1 d . . .
H3 H 0.7326 0.0147 0.4252 0.033 Uiso 1 1 calc R . .
C4 C 0.65209(13) -0.03319(12) 0.38907(13) 0.0281(6) Uani 1 1 d . . .
H4 H 0.6154 -0.0328 0.3598 0.034 Uiso 1 1 calc R . .
C5 C 0.65613(14) -0.08095(13) 0.42919(13) 0.0312(6) Uani 1 1 d . . .
H5 H 0.6883 -0.0769 0.4624 0.037 Uiso 1 1 calc R . .
C6 C 0.61552(14) -0.13984(13) 0.42728(14) 0.0330(6) Uani 1 1 d . . .
C7 C 0.62136(15) -0.18163(14) 0.47794(15) 0.0376(7) Uani 1 1 d . . .
H7 H 0.6498 -0.1710 0.5126 0.045 Uiso 1 1 calc R . .
C8 C 0.58608(17) -0.23828(15) 0.47794(18) 0.0475(9) Uani 1 1 d . . .
H8 H 0.5902 -0.2662 0.5127 0.057 Uiso 1 1 calc R . .
C9 C 0.54511(17) -0.25468(15) 0.4281(2) 0.0528(10) Uani 1 1 d . . .
H9 H 0.5210 -0.2938 0.4283 0.063 Uiso 1 1 calc R . .
C10 C 0.53920(17) -0.21347(16) 0.37726(19) 0.0493(8) Uani 1 1 d . . .
H10 H 0.5112 -0.2246 0.3425 0.059 Uiso 1 1 calc R . .
C11 C 0.57404(16) -0.15656(15) 0.37745(16) 0.0418(7) Uani 1 1 d . . .
H11 H 0.5694 -0.1285 0.3428 0.050 Uiso 1 1 calc R . .
C12 C 0.86578(13) 0.00477(12) 0.24025(13) 0.0284(6) Uani 1 1 d . . .
C13 C 0.90232(13) 0.05598(13) 0.26482(13) 0.0305(6) Uani 1 1 d . . .
C14 C 0.91139(14) 0.11331(13) 0.23526(15) 0.0348(7) Uani 1 1 d . . .
C15 C 0.88401(15) 0.12249(14) 0.17619(15) 0.0386(7) Uani 1 1 d . . .
C16 C 0.84662(16) 0.07458(15) 0.14989(14) 0.0383(7) Uani 1 1 d . . .
C17 C 0.83773(14) 0.01781(14) 0.18192(14) 0.0340(6) Uani 1 1 d . . .
C18 C 0.81791(13) -0.11843(12) 0.24321(13) 0.0268(5) Uani 1 1 d . . .
C19 C 0.75666(14) -0.14935(13) 0.25672(14) 0.0316(6) Uani 1 1 d . . .
C20 C 0.73102(14) -0.20018(14) 0.22350(15) 0.0359(7) Uani 1 1 d . . .
C21 C 0.76686(15) -0.22367(14) 0.17368(14) 0.0376(7) Uani 1 1 d . . .
C22 C 0.82849(15) -0.19587(14) 0.15802(14) 0.0362(6) Uani 1 1 d . . .
C23 C 0.85172(14) -0.14489(14) 0.19195(14) 0.0323(6) Uani 1 1 d . . .
C24 C 0.92858(13) -0.08913(12) 0.30740(13) 0.0257(5) Uani 1 1 d . . .
C25 C 0.99295(14) -0.07512(13) 0.28442(13) 0.0296(6) Uani 1 1 d . . .
C26 C 1.05400(14) -0.09876(14) 0.30861(15) 0.0358(7) Uani 1 1 d . . .
C27 C 1.05190(14) -0.14079(15) 0.35785(15) 0.0385(7) Uani 1 1 d . . .
C28 C 0.98937(15) -0.15830(14) 0.38110(14) 0.0359(7) Uani 1 1 d . . .
C29 C 0.93040(13) -0.13320(13) 0.35560(13) 0.0294(6) Uani 1 1 d . . .
C30 C 0.63267(15) 0.13078(13) 0.31717(15) 0.0350(6) Uani 1 1 d . . .
C31 C 0.58426(17) 0.18810(15) 0.32496(18) 0.0472(8) Uani 1 1 d . . .
H31A H 0.6081 0.2219 0.3476 0.071 Uiso 1 1 calc R . .
H31B H 0.5436 0.1752 0.3487 0.071 Uiso 1 1 calc R . .
H31C H 0.5704 0.2036 0.2835 0.071 Uiso 1 1 calc R . .
C32 C 0.69006(17) 0.15077(15) 0.27128(16) 0.0458(8) Uani 1 1 d . . .
H32A H 0.6697 0.1642 0.2314 0.069 Uiso 1 1 calc R . .
H32B H 0.7208 0.1148 0.2639 0.069 Uiso 1 1 calc R . .
H32C H 0.7161 0.1860 0.2894 0.069 Uiso 1 1 calc R . .
C33 C 0.59304(16) 0.07687(14) 0.28500(15) 0.0378(7) Uani 1 1 d . . .
H33A H 0.5730 0.0924 0.2457 0.057 Uiso 1 1 calc R . .
H33B H 0.5565 0.0620 0.3129 0.057 Uiso 1 1 calc R . .
H33C H 0.6244 0.0418 0.2759 0.057 Uiso 1 1 calc R . .
C34 C 0.59555(15) 0.09791(15) 0.45616(15) 0.0378(7) Uani 1 1 d . . .
C35 C 0.57639(18) 0.16421(17) 0.48091(18) 0.0526(9) Uani 1 1 d . . .
H35A H 0.5389 0.1605 0.5112 0.079 Uiso 1 1 calc R . .
H35B H 0.5618 0.1910 0.4458 0.079 Uiso 1 1 calc R . .
H35C H 0.6163 0.1833 0.5014 0.079 Uiso 1 1 calc R . .
C36 C 0.52988(15) 0.06768(16) 0.42933(17) 0.0453(8) Uani 1 1 d . . .
H36A H 0.5402 0.0249 0.4141 0.068 Uiso 1 1 calc R . .
H36B H 0.5128 0.0936 0.3945 0.068 Uiso 1 1 calc R . .
H36C H 0.4950 0.0653 0.4623 0.068 Uiso 1 1 calc R . .
C37 C 0.61743(18) 0.05713(17) 0.51249(15) 0.0475(8) Uani 1 1 d . . .
H37A H 0.6601 0.0739 0.5302 0.071 Uiso 1 1 calc R . .
H37B H 0.6247 0.0134 0.4987 0.071 Uiso 1 1 calc R . .
H37C H 0.5814 0.0581 0.5445 0.071 Uiso 1 1 calc R . .
C38 C 0.73962(15) 0.15391(14) 0.42344(17) 0.0416(8) Uani 1 1 d . . .
C39 C 0.72280(18) 0.22510(15) 0.4162(2) 0.0567(10) Uani 1 1 d . . .
H39A H 0.7602 0.2504 0.4338 0.085 Uiso 1 1 calc R . .
H39B H 0.6802 0.2347 0.4386 0.085 Uiso 1 1 calc R . .
H39C H 0.7173 0.2353 0.3716 0.085 Uiso 1 1 calc R . .
C40 C 0.75551(18) 0.14114(18) 0.49283(17) 0.0537(9) Uani 1 1 d . . .
H40A H 0.7630 0.0957 0.4991 0.081 Uiso 1 1 calc R . .
H40B H 0.7169 0.1551 0.5187 0.081 Uiso 1 1 calc R . .
H40C H 0.7968 0.1644 0.5050 0.081 Uiso 1 1 calc R . .
C41 C 0.80604(15) 0.13975(16) 0.38694(19) 0.0489(9) Uani 1 1 d . . .
H41A H 0.7981 0.1463 0.3420 0.073 Uiso 1 1 calc R . .
H41B H 0.8198 0.0957 0.3943 0.073 Uiso 1 1 calc R . .
H41C H 0.8425 0.1682 0.4013 0.073 Uiso 1 1 calc R . .
B1 B 0.85372(15) -0.05977(14) 0.28317(14) 0.0255(6) Uani 1 1 d . . .
Cl1 Cl 1.04013(15) -0.05752(12) 0.51143(11) 0.1664(9) Uani 1 1 d D . .
Cl2 Cl 0.6506(6) 0.1378(4) 0.0352(6) 0.311(7) Uani 0.50 1 d PD . .
Cl4 Cl 0.6497(2) 0.0340(2) 0.1118(3) 0.164(2) Uani 0.50 1 d PD . .
Cl3 Cl 0.5899(3) 0.1152(3) 0.1132(2) 0.196(3) Uani 0.50 1 d PD . .
Cl5 Cl 0.6653(2) 0.0911(6) 0.01225(18) 0.302(7) Uani 0.50 1 d PD . .
C101 C 0.9850(6) -0.0096(5) 0.4642(4) 0.102(4) Uani 0.50 1 d PD . .
C102 C 0.635(4) 0.0648(6) 0.066(2) 0.30(4) Uiso 0.25 1 d PD . .
C103 C 0.6685(12) 0.0870(19) 0.0946(14) 0.169(16) Uiso 0.25 1 d PD . .
C104 C 0.6448(11) 0.1116(5) 0.0879(5) 0.069(5) Uiso 0.25 1 d PD . .
C105 C 0.6784(8) 0.0196(6) 0.0421(5) 0.055(4) Uiso 0.25 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0222(3) 0.0244(3) 0.0388(4) -0.0047(3) -0.0037(3) 0.0011(3)
F1 0.0396(9) 0.0345(9) 0.0423(10) 0.0038(8) -0.0054(7) -0.0038(7)
F2 0.0454(10) 0.0291(9) 0.0662(13) 0.0015(8) 0.0093(9) -0.0040(8)
F3 0.0582(12) 0.0345(10) 0.0656(13) 0.0243(9) 0.0176(10) 0.0088(9)
F4 0.0737(14) 0.0563(12) 0.0427(11) 0.0224(9) -0.0060(10) 0.0076(10)
F5 0.0532(11) 0.0431(10) 0.0386(10) 0.0092(8) -0.0117(8) -0.0017(8)
F6 0.0328(9) 0.0457(10) 0.0516(11) -0.0111(8) 0.0164(8) -0.0097(8)
F7 0.0417(10) 0.0532(12) 0.0685(13) -0.0130(10) 0.0104(9) -0.0204(9)
F8 0.0534(12) 0.0544(12) 0.0583(12) -0.0205(10) -0.0034(10) -0.0111(10)
F9 0.0528(11) 0.0653(13) 0.0456(11) -0.0207(10) 0.0127(9) -0.0035(10)
F10 0.0336(9) 0.0528(11) 0.0424(10) -0.0061(8) 0.0132(7) -0.0075(8)
F11 0.0282(8) 0.0406(9) 0.0456(10) 0.0164(8) 0.0104(7) 0.0037(7)
F12 0.0222(8) 0.0586(12) 0.0713(13) 0.0150(10) 0.0078(8) 0.0035(8)
F13 0.0324(10) 0.0670(13) 0.0709(14) 0.0219(11) -0.0128(9) 0.0097(9)
F14 0.0451(11) 0.0533(11) 0.0610(13) 0.0335(10) -0.0085(9) 0.0028(9)
F15 0.0292(8) 0.0350(9) 0.0521(11) 0.0207(8) 0.0051(7) -0.0014(7)
C1 0.0232(12) 0.0260(13) 0.0310(14) 0.0038(11) 0.0018(10) 0.0024(10)
C2 0.0225(12) 0.0238(12) 0.0332(14) 0.0032(11) 0.0041(11) 0.0004(10)
C3 0.0241(12) 0.0257(13) 0.0322(14) 0.0010(11) 0.0010(11) 0.0040(10)
C4 0.0248(13) 0.0266(13) 0.0329(14) -0.0006(11) 0.0046(11) 0.0013(10)
C5 0.0296(14) 0.0309(14) 0.0332(15) 0.0007(12) 0.0047(11) 0.0031(11)
C6 0.0323(14) 0.0262(13) 0.0406(16) 0.0035(12) 0.0127(12) 0.0042(11)
C7 0.0374(15) 0.0341(15) 0.0413(17) 0.0075(13) 0.0170(13) 0.0080(12)
C8 0.0421(17) 0.0345(16) 0.066(2) 0.0175(16) 0.0273(17) 0.0108(14)
C9 0.0366(17) 0.0240(15) 0.098(3) 0.0016(17) 0.0305(19) -0.0004(13)
C10 0.0369(17) 0.0406(18) 0.070(2) -0.0073(17) 0.0082(16) -0.0034(14)
C11 0.0415(17) 0.0338(16) 0.0502(19) 0.0037(14) 0.0068(14) -0.0033(13)
C12 0.0236(12) 0.0277(13) 0.0340(15) 0.0051(11) 0.0060(11) 0.0040(10)
C13 0.0250(13) 0.0313(14) 0.0353(15) 0.0055(12) 0.0044(11) 0.0040(11)
C14 0.0280(14) 0.0274(14) 0.0490(18) 0.0016(12) 0.0128(13) 0.0031(11)
C15 0.0366(15) 0.0292(14) 0.0499(19) 0.0165(13) 0.0162(14) 0.0094(12)
C16 0.0404(16) 0.0429(17) 0.0317(16) 0.0134(13) 0.0056(12) 0.0108(14)
C17 0.0312(14) 0.0358(15) 0.0350(15) 0.0078(12) 0.0041(12) 0.0039(12)
C18 0.0251(13) 0.0261(13) 0.0292(14) 0.0064(11) -0.0016(10) 0.0041(10)
C19 0.0274(13) 0.0310(14) 0.0363(15) 0.0030(12) 0.0032(12) 0.0021(11)
C20 0.0276(14) 0.0352(15) 0.0449(17) 0.0011(13) -0.0007(12) -0.0040(12)
C21 0.0378(16) 0.0361(15) 0.0388(16) -0.0027(13) -0.0073(13) -0.0019(13)
C22 0.0385(16) 0.0383(16) 0.0316(15) -0.0014(12) 0.0024(12) 0.0042(13)
C23 0.0266(13) 0.0349(15) 0.0353(15) 0.0054(12) 0.0006(11) 0.0016(11)
C24 0.0233(12) 0.0233(12) 0.0305(14) 0.0021(10) 0.0010(10) 0.0020(10)
C25 0.0291(13) 0.0272(13) 0.0327(15) 0.0062(11) 0.0029(11) 0.0008(11)
C26 0.0214(13) 0.0379(16) 0.0482(18) 0.0027(14) 0.0025(12) 0.0007(11)
C27 0.0265(14) 0.0400(16) 0.0489(18) 0.0046(14) -0.0080(13) 0.0070(12)
C28 0.0367(15) 0.0311(15) 0.0400(16) 0.0127(13) -0.0060(12) 0.0004(12)
C29 0.0251(13) 0.0258(13) 0.0373(15) 0.0040(12) 0.0023(11) -0.0024(10)
C30 0.0345(15) 0.0249(13) 0.0455(17) 0.0032(12) -0.0068(13) -0.0020(11)
C31 0.0435(18) 0.0299(16) 0.068(2) 0.0007(15) -0.0139(16) 0.0046(13)
C32 0.0492(19) 0.0354(17) 0.053(2) 0.0146(15) -0.0029(15) -0.0071(14)
C33 0.0394(16) 0.0313(15) 0.0428(17) -0.0012(13) -0.0129(13) -0.0012(12)
C34 0.0301(14) 0.0409(17) 0.0424(17) -0.0047(14) 0.0051(12) 0.0090(12)
C35 0.0449(19) 0.054(2) 0.059(2) -0.0174(18) 0.0032(16) 0.0181(16)
C36 0.0268(15) 0.0485(19) 0.061(2) -0.0021(16) 0.0058(14) 0.0019(13)
C37 0.0468(18) 0.058(2) 0.0373(17) -0.0036(16) 0.0084(14) 0.0137(16)
C38 0.0294(15) 0.0327(15) 0.063(2) -0.0139(14) -0.0128(14) -0.0028(12)
C39 0.0449(19) 0.0325(17) 0.093(3) -0.0173(18) -0.0161(19) -0.0040(14)
C40 0.0417(18) 0.056(2) 0.063(2) -0.0214(18) -0.0207(17) 0.0049(16)
C41 0.0274(15) 0.0406(17) 0.079(3) -0.0128(17) -0.0070(15) -0.0089(13)
B1 0.0231(14) 0.0248(14) 0.0284(15) 0.0066(12) 0.0018(11) 0.0014(11)
Cl1 0.211(2) 0.152(2) 0.1361(18) -0.0113(15) -0.0565(17) 0.0037(18)
Cl2 0.384(13) 0.171(6) 0.378(14) 0.144(8) -0.141(11) -0.045(7)
Cl4 0.125(3) 0.152(4) 0.215(5) 0.093(4) -0.011(3) -0.008(3)
Cl3 0.225(6) 0.264(7) 0.099(3) -0.019(3) -0.028(3) 0.087(5)
Cl5 0.090(3) 0.76(2) 0.0525(18) -0.012(5) 0.0118(17) -0.062(6)
C101 0.128(9) 0.129(10) 0.050(5) -0.036(6) -0.027(6) -0.014(8)

_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 1.860(3) . ?
P1 C30 1.891(3) . ?
P1 C38 1.899(3) . ?
P1 C34 1.902(3) . ?
F1 C13 1.355(3) . ?
F2 C14 1.347(3) . ?
F3 C15 1.342(3) . ?
F4 C16 1.346(4) . ?
F5 C17 1.357(3) . ?
F6 C19 1.345(3) . ?
F7 C20 1.345(3) . ?
F8 C21 1.346(3) . ?
F9 C22 1.349(3) . ?
F10 C23 1.353(3) . ?
F11 C25 1.350(3) . ?
F12 C26 1.345(3) . ?
F13 C27 1.345(3) . ?
F14 C28 1.346(3) . ?
F15 C29 1.357(3) . ?
C1 C2 1.531(3) . ?
C1 B1 1.650(4) . ?
C2 C3 1.565(4) . ?
C3 C4 1.509(4) . ?
C4 C5 1.324(4) . ?
C5 C6 1.475(4) . ?
C6 C11 1.381(5) . ?
C6 C7 1.399(4) . ?
C7 C8 1.380(5) . ?
C8 C9 1.374(6) . ?
C9 C10 1.394(5) . ?
C10 C11 1.381(5) . ?
C12 C17 1.386(4) . ?
C12 C13 1.397(4) . ?
C12 B1 1.658(4) . ?
C13 C14 1.376(4) . ?
C14 C15 1.381(5) . ?
C15 C16 1.368(5) . ?
C16 C17 1.390(4) . ?
C18 C19 1.392(4) . ?
C18 C23 1.393(4) . ?
C18 B1 1.658(4) . ?
C19 C20 1.380(4) . ?
C20 C21 1.365(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.373(4) . ?
C24 C25 1.381(4) . ?
C24 C29 1.386(4) . ?
C24 B1 1.669(4) . ?
C25 C26 1.391(4) . ?
C26 C27 1.375(4) . ?
C27 C28 1.368(4) . ?
C28 C29 1.379(4) . ?
C30 C33 1.538(4) . ?
C30 C31 1.545(4) . ?
C30 C32 1.546(4) . ?
C34 C37 1.538(5) . ?
C34 C36 1.542(4) . ?
C34 C35 1.542(4) . ?
C38 C40 1.534(5) . ?
C38 C41 1.541(5) . ?
C38 C39 1.546(4) . ?
Cl1 C101 1.588(11) 5_756 ?
Cl1 C101 1.787(8) . ?
Cl2 Cl5 1.137(13) . ?
Cl2 C104 1.255(13) . ?
Cl2 C103 1.695(10) . ?
Cl2 C102 1.700(10) . ?
Cl2 Cl3 2.096(13) . ?
Cl4 C102 1.21(5) . ?
Cl4 C103 1.23(4) . ?
Cl4 C105 1.614(9) . ?
Cl4 C104 1.719(10) . ?
Cl4 Cl3 2.075(8) . ?
Cl4 Cl5 2.458(8) . ?
Cl3 C104 1.203(18) . ?
Cl3 C103 1.694(10) . ?
Cl3 C102 1.710(10) . ?
Cl5 C102 1.400(18) . ?
Cl5 C105 1.657(9) . ?
Cl5 C104 1.716(9) . ?
Cl5 C103 1.76(3) . ?
C101 Cl1 1.588(11) 5_756 ?
C101 C101 1.685(16) 5_756 ?
C102 C103 1.01(8) . ?
C102 C104 1.11(4) . ?
C102 C105 1.37(2) . ?
C103 C104 0.711(18) . ?
C103 C105 1.82(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
C3 P1 C30 110.71(13) . . ?
C3 P1 C38 106.01(13) . . ?
C30 P1 C38 110.74(14) . . ?
C3 P1 C34 107.34(13) . . ?
C30 P1 C34 111.04(13) . . ?
C38 P1 C34 110.83(15) . . ?
C2 C1 B1 114.2(2) . . ?
C1 C2 C3 112.2(2) . . ?
C4 C3 C2 106.8(2) . . ?
C4 C3 P1 116.23(18) . . ?
C2 C3 P1 116.20(18) . . ?
C5 C4 C3 123.3(3) . . ?
C4 C5 C6 126.3(3) . . ?
C11 C6 C7 118.7(3) . . ?
C11 C6 C5 123.5(3) . . ?
C7 C6 C5 117.8(3) . . ?
C8 C7 C6 120.4(3) . . ?
C9 C8 C7 120.6(3) . . ?
C8 C9 C10 119.4(3) . . ?
C11 C10 C9 120.0(4) . . ?
C10 C11 C6 120.9(3) . . ?
C17 C12 C13 112.6(2) . . ?
C17 C12 B1 127.0(2) . . ?
C13 C12 B1 120.1(2) . . ?
F1 C13 C14 115.4(3) . . ?
F1 C13 C12 119.6(2) . . ?
C14 C13 C12 125.1(3) . . ?
F2 C14 C13 120.7(3) . . ?
F2 C14 C15 119.9(3) . . ?
C13 C14 C15 119.4(3) . . ?
F3 C15 C16 121.3(3) . . ?
F3 C15 C14 120.3(3) . . ?
C16 C15 C14 118.4(3) . . ?
F4 C16 C15 119.8(3) . . ?
F4 C16 C17 119.9(3) . . ?
C15 C16 C17 120.2(3) . . ?
F5 C17 C12 120.8(2) . . ?
F5 C17 C16 115.0(3) . . ?
C12 C17 C16 124.2(3) . . ?
C19 C18 C23 112.4(2) . . ?
C19 C18 B1 127.3(2) . . ?
C23 C18 B1 120.2(2) . . ?
F6 C19 C20 114.4(2) . . ?
F6 C19 C18 120.8(2) . . ?
C20 C19 C18 124.8(3) . . ?
F7 C20 C21 119.7(3) . . ?
F7 C20 C19 120.6(3) . . ?
C21 C20 C19 119.7(3) . . ?
F8 C21 C20 121.3(3) . . ?
F8 C21 C22 120.0(3) . . ?
C20 C21 C22 118.7(3) . . ?
F9 C22 C23 121.3(3) . . ?
F9 C22 C21 119.1(3) . . ?
C23 C22 C21 119.6(3) . . ?
F10 C23 C22 116.3(3) . . ?
F10 C23 C18 118.9(3) . . ?
C22 C23 C18 124.8(3) . . ?
C25 C24 C29 112.5(2) . . ?
C25 C24 B1 127.4(2) . . ?
C29 C24 B1 120.1(2) . . ?
F11 C25 C24 121.1(2) . . ?
F11 C25 C26 114.0(2) . . ?
C24 C25 C26 124.9(3) . . ?
F12 C26 C27 120.1(2) . . ?
F12 C26 C25 120.7(3) . . ?
C27 C26 C25 119.3(3) . . ?
F13 C27 C28 121.1(3) . . ?
F13 C27 C26 120.4(3) . . ?
C28 C27 C26 118.5(3) . . ?
F14 C28 C27 119.9(3) . . ?
F14 C28 C29 120.2(3) . . ?
C27 C28 C29 119.9(3) . . ?
F15 C29 C28 115.2(2) . . ?
F15 C29 C24 120.0(2) . . ?
C28 C29 C24 124.8(2) . . ?
C33 C30 C31 108.7(2) . . ?
C33 C30 C32 106.6(3) . . ?
C31 C30 C32 107.3(3) . . ?
C33 C30 P1 109.17(19) . . ?
C31 C30 P1 111.9(2) . . ?
C32 C30 P1 113.0(2) . . ?
C37 C34 C36 106.8(3) . . ?
C37 C34 C35 108.0(3) . . ?
C36 C34 C35 107.5(2) . . ?
C37 C34 P1 110.8(2) . . ?
C36 C34 P1 111.8(2) . . ?
C35 C34 P1 111.8(2) . . ?
C40 C38 C41 106.4(3) . . ?
C40 C38 C39 108.1(3) . . ?
C41 C38 C39 108.5(3) . . ?
C40 C38 P1 110.8(2) . . ?
C41 C38 P1 111.0(2) . . ?
C39 C38 P1 111.9(2) . . ?
C1 B1 C18 114.3(2) . . ?
C1 B1 C12 105.6(2) . . ?
C18 B1 C12 113.0(2) . . ?
C1 B1 C24 108.9(2) . . ?
C18 B1 C24 104.5(2) . . ?
C12 B1 C24 110.6(2) . . ?
C101 Cl1 C101 59.5(5) 5_756 . ?
Cl5 Cl2 C104 91.5(7) . . ?
Cl5 Cl2 C103 73.8(15) . . ?
C104 Cl2 C103 22.1(9) . . ?
Cl5 Cl2 C102 54.9(8) . . ?
C104 Cl2 C102 41(2) . . ?
C103 Cl2 C102 35(3) . . ?
Cl5 Cl2 Cl3 106.7(7) . . ?
C104 Cl2 Cl3 30.8(10) . . ?
C103 Cl2 Cl3 51.8(5) . . ?
C102 Cl2 Cl3 52.3(5) . . ?
C102 Cl4 C103 49(3) . . ?
C102 Cl4 C105 56.0(8) . . ?
C103 Cl4 C105 78.1(17) . . ?
C102 Cl4 C104 40(2) . . ?
C103 Cl4 C104 20.6(11) . . ?
C105 Cl4 C104 85.7(6) . . ?
C102 Cl4 Cl3 55.5(6) . . ?
C103 Cl4 Cl3 54.7(6) . . ?
C105 Cl4 Cl3 111.3(5) . . ?
C104 Cl4 Cl3 35.4(6) . . ?
C102 Cl4 Cl5 21(2) . . ?
C103 Cl4 Cl5 42.5(19) . . ?
C105 Cl4 Cl5 41.9(3) . . ?
C104 Cl4 Cl5 44.2(4) . . ?
Cl3 Cl4 Cl5 71.2(3) . . ?
C104 Cl3 C103 20.7(8) . . ?
C104 Cl3 C102 40(2) . . ?
C103 Cl3 C102 35(3) . . ?
C104 Cl3 Cl4 55.9(5) . . ?
C103 Cl3 Cl4 36.5(12) . . ?
C102 Cl3 Cl4 35.7(19) . . ?
C104 Cl3 Cl2 32.3(7) . . ?
C103 Cl3 Cl2 51.8(5) . . ?
C102 Cl3 Cl2 51.9(5) . . ?
Cl4 Cl3 Cl2 81.8(3) . . ?
Cl2 Cl5 C102 83.5(8) . . ?
Cl2 Cl5 C105 131.5(7) . . ?
C102 Cl5 C105 52.5(11) . . ?
Cl2 Cl5 C104 47.0(6) . . ?
C102 Cl5 C104 40.2(19) . . ?
C105 Cl5 C104 84.5(6) . . ?
Cl2 Cl5 C103 67.8(12) . . ?
C102 Cl5 C103 35(3) . . ?
C105 Cl5 C103 64.3(13) . . ?
C104 Cl5 C103 23.6(7) . . ?
Cl2 Cl5 Cl4 91.3(6) . . ?
C102 Cl5 Cl4 18(3) . . ?
C105 Cl5 Cl4 40.6(3) . . ?
C104 Cl5 Cl4 44.4(4) . . ?
C103 Cl5 Cl4 28.3(15) . . ?
Cl1 C101 C101 66.1(6) 5_756 5_756 ?
Cl1 C101 Cl1 120.5(5) 5_756 . ?
C101 C101 Cl1 54.3(5) 5_756 . ?
C103 C102 C104 39(2) . . ?
C103 C102 Cl4 67(5) . . ?
C104 C102 Cl4 95(5) . . ?
C103 C102 C105 98(6) . . ?
C104 C102 C105 132(6) . . ?
Cl4 C102 C105 77(3) . . ?
C103 C102 Cl5 92(3) . . ?
C104 C102 Cl5 85.4(15) . . ?
Cl4 C102 Cl5 140(5) . . ?
C105 C102 Cl5 73.4(8) . . ?
C103 C102 Cl2 72.3(16) . . ?
C104 C102 Cl2 47.6(8) . . ?
Cl4 C102 Cl2 139(6) . . ?
C105 C102 Cl2 112.2(14) . . ?
Cl5 C102 Cl2 41.7(6) . . ?
C103 C102 Cl3 71.8(15) . . ?
C104 C102 Cl3 44.5(11) . . ?
Cl4 C102 Cl3 89(2) . . ?
C105 C102 Cl3 165(5) . . ?
Cl5 C102 Cl3 116.9(10) . . ?
Cl2 C102 Cl3 75.8(7) . . ?
C104 C103 C102 78(4) . . ?
C104 C103 Cl4 122(4) . . ?
C102 C103 Cl4 64(3) . . ?
C104 C103 Cl3 36.8(15) . . ?
C102 C103 Cl3 73.5(17) . . ?
Cl4 C103 Cl3 88.8(13) . . ?
C104 C103 Cl2 41.6(13) . . ?
C102 C103 Cl2 72.9(16) . . ?
Cl4 C103 Cl2 137(3) . . ?
Cl3 C103 Cl2 76.4(7) . . ?
C104 C103 Cl5 75(2) . . ?
C102 C103 Cl5 52.7(14) . . ?
Cl4 C103 Cl5 109(3) . . ?
Cl3 C103 Cl5 100.5(12) . . ?
Cl2 C103 Cl5 38.4(6) . . ?
C104 C103 C105 121(5) . . ?
C102 C103 C105 48(3) . . ?
Cl4 C103 C105 60(2) . . ?
Cl3 C103 C105 121(3) . . ?
Cl2 C103 C105 93.3(17) . . ?
Cl5 C103 C105 55.2(13) . . ?
C103 C104 C102 63(5) . . ?
C103 C104 Cl3 122(2) . . ?
C102 C104 Cl3 95(3) . . ?
C103 C104 Cl2 116.3(19) . . ?
C102 C104 Cl2 92(2) . . ?
Cl3 C104 Cl2 117.0(16) . . ?
C103 C104 Cl5 82(3) . . ?
C102 C104 Cl5 54.4(11) . . ?
Cl3 C104 Cl5 130.1(15) . . ?
Cl2 C104 Cl5 41.5(7) . . ?
C103 C104 Cl4 38(3) . . ?
C102 C104 Cl4 45(3) . . ?
Cl3 C104 Cl4 88.7(8) . . ?
Cl2 C104 Cl4 132.8(9) . . ?
Cl5 C104 Cl4 91.4(6) . . ?
C102 C105 Cl4 47(2) . . ?
C102 C105 Cl5 54.1(10) . . ?
Cl4 C105 Cl5 97.4(6) . . ?
C102 C105 C103 34(3) . . ?
Cl4 C105 C103 41.6(6) . . ?
Cl5 C105 C103 60.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.36
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.068
#===end