# 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_JL009_0m
_database_code_depnum_ccdc_archive 'CCDC 1500265'
_audit_update_record             
;
2016-08-20 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H5 B F35 O P'
_chemical_formula_weight         1304.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.2325(8)
_cell_length_b                   13.7142(10)
_cell_length_c                   18.0873(14)
_cell_angle_alpha                68.109(4)
_cell_angle_beta                 74.550(4)
_cell_angle_gamma                88.621(4)
_cell_volume                     2262.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9768
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.93

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   0.6452
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.248
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9520
_exptl_absorpt_correction_T_max  0.9756
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37216
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10367
_reflns_number_gt                6782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+0.0436P] 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         10367
_refine_ls_number_parameters     875
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.44919(6) 1.76404(4) 0.25355(3) 0.02506(13) Uani 1 1 d . . . . .
F1 F 1.01027(15) 1.96029(11) 0.42117(9) 0.0478(4) Uani 1 1 d . . . . .
F2 F 1.59615(16) 1.62197(10) 0.18503(9) 0.0471(4) Uani 1 1 d . . . . .
F3 F 1.5415(2) 1.53895(11) 0.08184(10) 0.0722(6) Uani 1 1 d . . . . .
F4 F 1.3081(2) 1.57714(12) 0.03619(10) 0.0744(6) Uani 1 1 d . . . . .
F5 F 1.13496(17) 1.70550(13) 0.08788(9) 0.0611(5) Uani 1 1 d . . . . .
F6 F 1.18952(14) 1.79237(11) 0.18664(9) 0.0426(3) Uani 1 1 d . . . . .
F7 F 1.45619(13) 1.94782(9) 0.10757(8) 0.0342(3) Uani 1 1 d . . . . .
F8 F 1.66584(14) 2.08948(9) 0.00034(8) 0.0390(3) Uani 1 1 d . . . . .
F9 F 1.91551(13) 2.06773(10) 0.02599(8) 0.0418(3) Uani 1 1 d . . . . .
F10 F 1.95866(13) 1.89929(11) 0.15261(9) 0.0454(4) Uani 1 1 d . . . . .
F11 F 1.75489(13) 1.75784(10) 0.25792(8) 0.0392(3) Uani 1 1 d . . . . .
F12 F 1.44891(12) 1.99500(8) 0.24796(8) 0.0340(3) Uani 1 1 d . . . . .
F13 F 1.24520(14) 2.07974(9) 0.32058(9) 0.0401(3) Uani 1 1 d . . . . .
F14 F 0.97164(15) 1.76032(11) 0.43253(9) 0.0517(4) Uani 1 1 d . . . . .
F15 F 1.17111(13) 1.67542(9) 0.35248(8) 0.0386(3) Uani 1 1 d . . . . .
F16 F 1.27653(14) 1.20190(11) -0.01377(9) 0.0462(4) Uani 1 1 d . . . . .
F17 F 0.58904(17) 0.83254(11) 0.52980(9) 0.0580(4) Uani 1 1 d . . . . .
F18 F 0.29444(16) 1.32858(14) 0.16220(11) 0.0664(5) Uani 1 1 d . . . . .
F19 F 0.47938(15) 1.23532(12) 0.07558(9) 0.0521(4) Uani 1 1 d . . . . .
F20 F 0.71780(14) 1.19654(10) 0.10449(8) 0.0379(3) Uani 1 1 d . . . . .
F21 F 0.58690(14) 1.32377(10) 0.32230(8) 0.0394(3) Uani 1 1 d . . . . .
F22 F 0.35837(16) 1.37838(13) 0.28169(11) 0.0653(5) Uani 1 1 d . . . . .
F23 F 0.73897(14) 1.18805(10) 0.43245(8) 0.0421(3) Uani 1 1 d . . . . .
F24 F 0.64027(16) 1.00885(12) 0.55635(8) 0.0523(4) Uani 1 1 d . . . . .
F25 F 0.62851(16) 0.84595(9) 0.37110(9) 0.0536(4) Uani 1 1 d . . . . .
F26 F 0.73033(13) 1.02556(9) 0.24397(7) 0.0325(3) Uani 1 1 d . . . . .
F27 F 0.90426(15) 1.37372(9) 0.07616(9) 0.0460(4) Uani 1 1 d . . . . .
F28 F 1.12048(16) 1.36812(11) -0.04224(9) 0.0574(4) Uani 1 1 d . . . . .
F29 F 1.20734(14) 1.03979(11) 0.13773(9) 0.0476(4) Uani 1 1 d . . . . .
F30 F 0.99214(13) 1.04177(10) 0.25605(8) 0.0374(3) Uani 1 1 d . . . . .
O1 O 1.50050(16) 1.68019(11) 0.32291(9) 0.0313(4) Uani 1 1 d . . . . .
C1 C 1.1090(2) 1.91949(17) 0.38065(14) 0.0324(5) Uani 1 1 d . . . . .
C2 C 1.2289(2) 1.97917(15) 0.33094(14) 0.0292(5) Uani 1 1 d . . . . .
C3 C 1.3326(2) 1.93431(15) 0.29215(13) 0.0251(5) Uani 1 1 d . . . . .
C4 C 1.3177(2) 1.83063(15) 0.29771(13) 0.0257(5) Uani 1 1 d . . . . .
C5 C 1.4158(2) 1.60656(16) 0.40063(14) 0.0302(5) Uani 1 1 d . . . . .
C6 C 1.3771(3) 1.50953(17) 0.40422(17) 0.0435(6) Uani 1 1 d . . . . .
H4 H 1.4038 1.4908 0.3571 0.052 Uiso 1 1 calc R U . . .
C7 C 1.2965(3) 1.4397(2) 0.4804(2) 0.0551(8) Uani 1 1 d . . . . .
H5 H 1.2662 1.3720 0.4855 0.066 Uiso 1 1 calc R U . . .
C8 C 1.2605(3) 1.4673(2) 0.54781(19) 0.0587(8) Uani 1 1 d . . . . .
H1 H 1.2050 1.4190 0.5991 0.070 Uiso 1 1 calc R U . . .
C9 C 1.3920(2) 1.70600(15) 0.19243(13) 0.0291(5) Uani 1 1 d . . . . .
C10 C 1.4804(3) 1.64127(16) 0.16307(14) 0.0359(6) Uani 1 1 d . . . . .
C11 C 1.4534(3) 1.59833(17) 0.11051(15) 0.0476(7) Uani 1 1 d . . . . .
C12 C 1.3348(3) 1.61846(19) 0.08711(15) 0.0502(8) Uani 1 1 d . . . . .
C13 C 1.2467(3) 1.68294(19) 0.11350(15) 0.0424(6) Uani 1 1 d . . . . .
C14 C 1.2762(2) 1.72692(16) 0.16547(14) 0.0336(5) Uani 1 1 d . . . . .
C15 C 1.5973(2) 1.84963(15) 0.18636(13) 0.0251(5) Uani 1 1 d . . . . .
C16 C 1.5809(2) 1.93482(15) 0.11831(13) 0.0255(5) Uani 1 1 d . . . . .
C17 C 1.6865(2) 2.00727(15) 0.06360(13) 0.0281(5) Uani 1 1 d . . . . .
C18 C 1.8136(2) 1.99532(16) 0.07614(14) 0.0297(5) Uani 1 1 d . . . . .
C19 C 1.8353(2) 1.90989(17) 0.14078(15) 0.0303(5) Uani 1 1 d . . . . .
C20 C 1.7283(2) 1.83737(15) 0.19583(14) 0.0273(5) Uani 1 1 d . . . . .
C21 C 1.0905(2) 1.81672(17) 0.38716(14) 0.0332(5) Uani 1 1 d . . . . .
C22 C 1.1927(2) 1.77432(15) 0.34623(14) 0.0289(5) Uani 1 1 d . . . . .
C23 C 1.3832(3) 1.63704(19) 0.46679(15) 0.0388(6) Uani 1 1 d . . . . .
H3 H 1.4135 1.7049 0.4614 0.047 Uiso 1 1 calc R U . . .
C24 C 1.3044(3) 1.5654(2) 0.54188(17) 0.0521(7) Uani 1 1 d . . . . .
H2 H 1.2804 1.5836 0.5893 0.062 Uiso 1 1 calc R U . . .
C25 C 1.1664(2) 1.20425(17) 0.04644(14) 0.0328(5) Uani 1 1 d . . . . .
C26 C 1.0878(3) 1.28808(17) 0.03190(14) 0.0370(6) Uani 1 1 d . . . . .
C27 C 0.9760(2) 1.28847(16) 0.09428(14) 0.0318(5) Uani 1 1 d . . . . .
C28 C 0.9336(2) 1.20848(15) 0.17286(13) 0.0254(5) Uani 1 1 d . . . . .
C29 C 0.7490(2) 1.11648(15) 0.32948(13) 0.0245(5) Uani 1 1 d . . . . .
C30 C 0.7136(2) 1.02513(15) 0.32074(13) 0.0261(5) Uani 1 1 d . . . . .
C31 C 0.6616(2) 0.93081(16) 0.38571(15) 0.0339(5) Uani 1 1 d . . . . .
C32 C 0.6402(2) 0.92348(17) 0.46550(15) 0.0368(6) Uani 1 1 d . . . . .
C33 C 0.4136(3) 1.30493(19) 0.17975(17) 0.0421(6) Uani 1 1 d . . . . .
C34 C 0.5075(3) 1.25888(17) 0.13619(15) 0.0367(6) Uani 1 1 d . . . . .
C35 C 0.6309(2) 1.23876(15) 0.15353(14) 0.0296(5) Uani 1 1 d . . . . .
C36 C 0.6680(2) 1.25892(14) 0.21514(13) 0.0256(5) Uani 1 1 d . . . . .
C37 C 0.5670(2) 1.30216(16) 0.25872(14) 0.0320(5) Uani 1 1 d . . . . .
C38 C 0.4460(3) 1.32740(18) 0.24121(17) 0.0420(6) Uani 1 1 d . . . . .
C39 C 0.7187(2) 1.10556(17) 0.41171(14) 0.0306(5) Uani 1 1 d . . . . .
C40 C 0.6679(2) 1.01235(19) 0.47830(14) 0.0351(5) Uani 1 1 d . . . . .
C41 C 1.1310(2) 1.12277(17) 0.12252(15) 0.0313(5) Uani 1 1 d . . . . .
C42 C 1.0180(2) 1.12636(16) 0.18291(13) 0.0277(5) Uani 1 1 d . . . . .
B1 B 0.8072(2) 1.22535(17) 0.24485(15) 0.0243(5) Uani 1 1 d . . . . .
C43B C 0.859(3) 1.322(3) 0.2559(19) 0.031(6) Uani 0.294(14) 1 d . . P A 2
C44B C 0.838(3) 1.430(3) 0.226(2) 0.035(9) Uani 0.294(14) 1 d . . P A 2
C45B C 0.8988(16) 1.5122(14) 0.2360(11) 0.039(3) Uani 0.294(14) 1 d . U P A 2
C46B C 0.9880(19) 1.4876(16) 0.2862(13) 0.043(3) Uani 0.294(14) 1 d . U P A 2
C47B C 1.0221(14) 1.3900(18) 0.3178(10) 0.037(3) Uani 0.294(14) 1 d . U P A 2
C48B C 0.957(3) 1.3142(18) 0.3002(19) 0.050(7) Uani 0.294(14) 1 d . . P A 2
F32B F 0.8659(14) 1.6116(9) 0.2054(9) 0.064(3) Uani 0.294(14) 1 d . . P A 2
F31B F 0.754(3) 1.462(2) 0.179(2) 0.046(6) Uani 0.294(14) 1 d . . P A 2
F33B F 1.1015(9) 1.3604(15) 0.3688(8) 0.063(3) Uani 0.294(14) 1 d . U P A 2
F34B F 1.0021(18) 1.2153(16) 0.3305(12) 0.049(4) Uani 0.294(14) 1 d . U P A 2
F35B F 1.0435(13) 1.5663(13) 0.2999(8) 0.073(4) Uani 0.294(14) 1 d . U P A 2
C43A C 0.8853(11) 1.3132(8) 0.2681(7) 0.0231(18) Uani 0.706(14) 1 d . U P A 1
C44A C 0.8718(15) 1.4194(14) 0.2396(11) 0.035(3) Uani 0.706(14) 1 d . U P A 1
C45A C 0.9413(8) 1.4886(5) 0.2583(4) 0.042(2) Uani 0.706(14) 1 d . . P A 1
C46A C 1.0284(8) 1.4501(7) 0.3070(4) 0.051(2) Uani 0.706(14) 1 d . . P A 1
C47A C 1.0436(6) 1.3437(6) 0.3370(4) 0.0390(15) Uani 0.706(14) 1 d . . P A 1
C48A C 0.9756(9) 1.2807(6) 0.3135(5) 0.0265(16) Uani 0.706(14) 1 d . U P A 1
F32A F 0.9233(7) 1.5913(3) 0.2302(4) 0.0693(16) Uani 0.706(14) 1 d . . P A 1
F31A F 0.7852(13) 1.4628(11) 0.1931(8) 0.045(3) Uani 0.706(14) 1 d . . P A 1
F33A F 1.1250(5) 1.3039(5) 0.3881(3) 0.0603(12) Uani 0.706(14) 1 d . . P A 1
F34A F 0.9996(9) 1.1767(4) 0.3447(6) 0.0394(11) Uani 0.706(14) 1 d . . P A 1
F35A F 1.0967(7) 1.5160(5) 0.3259(3) 0.0790(16) Uani 0.706(14) 1 d . . P A 1


_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 O1 1.5550(16) . ?
P1 C4 1.788(2) . ?
P1 C15 1.786(2) . ?
P1 C9 1.794(2) . ?
F1 C1 1.325(3) . ?
F2 C10 1.337(3) . ?
F3 C11 1.333(3) . ?
F4 C12 1.332(3) . ?
F5 C13 1.333(3) . ?
F6 C14 1.332(3) . ?
F7 C16 1.339(2) . ?
F8 C17 1.334(2) . ?
F9 C18 1.331(2) . ?
F10 C19 1.331(2) . ?
F11 C20 1.327(2) . ?
F12 C3 1.339(2) . ?
F13 C2 1.329(2) . ?
F14 C21 1.338(3) . ?
F15 C22 1.337(2) . ?
F16 C25 1.352(3) . ?
F17 C32 1.345(2) . ?
F18 C33 1.342(3) . ?
F19 C34 1.351(3) . ?
F20 C35 1.361(2) . ?
F21 C37 1.354(3) . ?
F22 C38 1.353(3) . ?
F23 C39 1.354(2) . ?
F24 C40 1.346(3) . ?
F25 C31 1.355(2) . ?
F26 C30 1.351(2) . ?
F27 C27 1.347(2) . ?
F28 C26 1.340(3) . ?
F29 C41 1.349(2) . ?
F30 C42 1.360(2) . ?
O1 C5 1.443(3) . ?
C1 C2 1.377(3) . ?
C1 C21 1.383(3) . ?
C2 C3 1.375(3) . ?
C3 C4 1.397(3) . ?
C4 C22 1.395(3) . ?
C5 C23 1.368(3) . ?
C5 C6 1.371(3) . ?
C6 C7 1.394(4) . ?
C6 H4 0.9500 . ?
C7 C8 1.366(4) . ?
C7 H5 0.9500 . ?
C8 C24 1.385(4) . ?
C8 H1 0.9500 . ?
C9 C14 1.383(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.376(3) . ?
C11 C12 1.378(4) . ?
C12 C13 1.367(4) . ?
C13 C14 1.386(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.395(3) . ?
C16 C17 1.372(3) . ?
C17 C18 1.375(3) . ?
C18 C19 1.376(3) . ?
C19 C20 1.383(3) . ?
C21 C22 1.363(3) . ?
C23 C24 1.385(3) . ?
C23 H3 0.9500 . ?
C24 H2 0.9500 . ?
C25 C41 1.371(3) . ?
C25 C26 1.371(3) . ?
C26 C27 1.378(3) . ?
C27 C28 1.394(3) . ?
C28 C42 1.389(3) . ?
C28 B1 1.654(3) . ?
C29 C39 1.386(3) . ?
C29 C30 1.388(3) . ?
C29 B1 1.667(3) . ?
C30 C31 1.380(3) . ?
C31 C32 1.366(3) . ?
C32 C40 1.371(3) . ?
C33 C34 1.372(4) . ?
C33 C38 1.378(4) . ?
C34 C35 1.378(3) . ?
C35 C36 1.387(3) . ?
C36 C37 1.388(3) . ?
C36 B1 1.649(3) . ?
C37 C38 1.364(3) . ?
C39 C40 1.380(3) . ?
C41 C42 1.378(3) . ?
B1 C43B 1.54(3) . ?
B1 C43A 1.694(10) . ?
C43B C48B 1.42(4) . ?
C43B C44B 1.41(5) . ?
C44B F31B 1.32(3) . ?
C44B C45B 1.39(3) . ?
C45B C46B 1.40(2) . ?
C45B F32B 1.339(17) . ?
C46B F35B 1.360(18) . ?
C46B C47B 1.32(2) . ?
C47B F33B 1.335(18) . ?
C47B C48B 1.42(4) . ?
C48B F34B 1.379(16) . ?
C43A C48A 1.355(13) . ?
C43A C44A 1.37(2) . ?
C44A F31A 1.358(14) . ?
C44A C45A 1.386(17) . ?
C45A C46A 1.377(9) . ?
C45A F32A 1.334(7) . ?
C46A F35A 1.345(8) . ?
C46A C47A 1.375(7) . ?
C47A F33A 1.362(8) . ?
C47A C48A 1.370(11) . ?
C48A F34A 1.367(7) . ?

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
O1 P1 C4 110.19(9) . . ?
O1 P1 C15 104.59(10) . . ?
C4 P1 C15 113.01(9) . . ?
O1 P1 C9 111.46(9) . . ?
C4 P1 C9 111.03(10) . . ?
C15 P1 C9 106.36(10) . . ?
C5 O1 P1 125.82(14) . . ?
F1 C1 C2 120.53(19) . . ?
F1 C1 C21 119.7(2) . . ?
C2 C1 C21 119.7(2) . . ?
F13 C2 C3 119.9(2) . . ?
F13 C2 C1 120.4(2) . . ?
C3 C2 C1 119.78(19) . . ?
F12 C3 C2 116.88(17) . . ?
F12 C3 C4 121.23(19) . . ?
C2 C3 C4 121.89(19) . . ?
C22 C4 C3 116.32(19) . . ?
C22 C4 P1 118.65(15) . . ?
C3 C4 P1 124.89(16) . . ?
C23 C5 C6 124.2(2) . . ?
C23 C5 O1 117.66(18) . . ?
C6 C5 O1 118.1(2) . . ?
C5 C6 C7 116.7(2) . . ?
C5 C6 H4 121.6 . . ?
C7 C6 H4 121.6 . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H5 119.6 . . ?
C6 C7 H5 119.6 . . ?
C7 C8 C24 120.5(3) . . ?
C7 C8 H1 119.8 . . ?
C24 C8 H1 119.8 . . ?
C14 C9 C10 117.2(2) . . ?
C14 C9 P1 126.44(17) . . ?
C10 C9 P1 116.07(18) . . ?
F2 C10 C11 118.8(2) . . ?
F2 C10 C9 119.3(2) . . ?
C11 C10 C9 121.8(3) . . ?
F3 C11 C10 120.4(3) . . ?
F3 C11 C12 120.4(2) . . ?
C10 C11 C12 119.2(2) . . ?
F4 C12 C13 119.8(3) . . ?
F4 C12 C11 119.5(3) . . ?
C13 C12 C11 120.7(2) . . ?
F5 C13 C12 120.3(2) . . ?
F5 C13 C14 120.1(2) . . ?
C12 C13 C14 119.5(3) . . ?
F6 C14 C9 121.47(19) . . ?
F6 C14 C13 116.9(2) . . ?
C9 C14 C13 121.6(2) . . ?
C16 C15 C20 117.27(19) . . ?
C16 C15 P1 117.31(16) . . ?
C20 C15 P1 125.42(16) . . ?
F7 C16 C17 119.06(19) . . ?
F7 C16 C15 118.37(18) . . ?
C17 C16 C15 122.5(2) . . ?
F8 C17 C16 120.7(2) . . ?
F8 C17 C18 120.36(19) . . ?
C16 C17 C18 118.9(2) . . ?
F9 C18 C17 119.6(2) . . ?
F9 C18 C19 120.0(2) . . ?
C17 C18 C19 120.4(2) . . ?
F10 C19 C18 119.9(2) . . ?
F10 C19 C20 119.7(2) . . ?
C18 C19 C20 120.3(2) . . ?
F11 C20 C19 117.61(19) . . ?
F11 C20 C15 121.90(19) . . ?
C19 C20 C15 120.5(2) . . ?
F14 C21 C22 120.6(2) . . ?
F14 C21 C1 119.7(2) . . ?
C22 C21 C1 119.7(2) . . ?
F15 C22 C21 118.44(19) . . ?
F15 C22 C4 119.14(19) . . ?
C21 C22 C4 122.42(19) . . ?
C5 C23 C24 117.6(2) . . ?
C5 C23 H3 121.2 . . ?
C24 C23 H3 121.2 . . ?
C8 C24 C23 120.0(3) . . ?
C8 C24 H2 120.0 . . ?
C23 C24 H2 120.0 . . ?
F16 C25 C41 120.7(2) . . ?
F16 C25 C26 120.3(2) . . ?
C41 C25 C26 119.1(2) . . ?
F28 C26 C25 119.9(2) . . ?
F28 C26 C27 121.0(2) . . ?
C25 C26 C27 119.1(2) . . ?
F27 C27 C26 116.0(2) . . ?
F27 C27 C28 118.96(19) . . ?
C26 C27 C28 125.0(2) . . ?
C42 C28 C27 112.6(2) . . ?
C42 C28 B1 127.38(19) . . ?
C27 C28 B1 119.61(18) . . ?
C39 C29 C30 112.65(19) . . ?
C39 C29 B1 127.99(17) . . ?
C30 C29 B1 119.11(18) . . ?
F26 C30 C31 115.87(17) . . ?
F26 C30 C29 119.39(18) . . ?
C31 C30 C29 124.7(2) . . ?
F25 C31 C32 119.64(19) . . ?
F25 C31 C30 120.5(2) . . ?
C32 C31 C30 119.8(2) . . ?
F17 C32 C31 120.9(2) . . ?
F17 C32 C40 120.9(2) . . ?
C31 C32 C40 118.2(2) . . ?
F18 C33 C34 120.9(2) . . ?
F18 C33 C38 121.1(2) . . ?
C34 C33 C38 118.0(2) . . ?
F19 C34 C33 119.8(2) . . ?
F19 C34 C35 120.4(2) . . ?
C33 C34 C35 119.7(2) . . ?
F20 C35 C34 114.6(2) . . ?
F20 C35 C36 120.8(2) . . ?
C34 C35 C36 124.5(2) . . ?
C35 C36 C37 112.9(2) . . ?
C35 C36 B1 126.47(19) . . ?
C37 C36 B1 120.29(19) . . ?
F21 C37 C38 115.8(2) . . ?
F21 C37 C36 119.8(2) . . ?
C38 C37 C36 124.3(2) . . ?
F22 C38 C37 120.5(2) . . ?
F22 C38 C33 119.0(2) . . ?
C37 C38 C33 120.4(2) . . ?
F23 C39 C40 114.63(19) . . ?
F23 C39 C29 121.22(19) . . ?
C40 C39 C29 124.15(19) . . ?
F24 C40 C32 119.4(2) . . ?
F24 C40 C39 120.3(2) . . ?
C32 C40 C39 120.3(2) . . ?
F29 C41 C25 119.8(2) . . ?
F29 C41 C42 120.5(2) . . ?
C25 C41 C42 119.8(2) . . ?
F30 C42 C41 115.03(18) . . ?
F30 C42 C28 120.51(19) . . ?
C41 C42 C28 124.5(2) . . ?
C43B B1 C36 105.5(10) . . ?
C43B B1 C28 104.0(11) . . ?
C36 B1 C28 113.67(18) . . ?
C43B B1 C29 117.8(12) . . ?
C36 B1 C29 101.58(16) . . ?
C28 B1 C29 114.28(16) . . ?
C36 B1 C43A 117.4(4) . . ?
C28 B1 C43A 100.5(4) . . ?
C29 B1 C43A 110.0(4) . . ?
C48B C43B C44B 105(3) . . ?
C48B C43B B1 121(2) . . ?
C44B C43B B1 134(2) . . ?
F31B C44B C43B 118(3) . . ?
F31B C44B C45B 113(2) . . ?
C43B C44B C45B 129(2) . . ?
C46B C45B F32B 119.3(13) . . ?
C46B C45B C44B 118.3(17) . . ?
F32B C45B C44B 122.1(17) . . ?
F35B C46B C45B 119.2(15) . . ?
F35B C46B C47B 119.9(17) . . ?
C45B C46B C47B 120.9(14) . . ?
C46B C47B F33B 124.0(16) . . ?
C46B C47B C48B 115.1(16) . . ?
F33B C47B C48B 120.7(19) . . ?
C43B C48B C47B 132(2) . . ?
C43B C48B F34B 115(3) . . ?
C47B C48B F34B 113(3) . . ?
C48A C43A C44A 115.2(10) . . ?
C48A C43A B1 119.8(7) . . ?
C44A C43A B1 124.8(9) . . ?
F31A C44A C43A 121.5(14) . . ?
F31A C44A C45A 115.9(14) . . ?
C43A C44A C45A 122.6(11) . . ?
C46A C45A F32A 120.2(7) . . ?
C46A C45A C44A 119.3(8) . . ?
F32A C45A C44A 120.5(9) . . ?
C45A C46A F35A 120.1(7) . . ?
C45A C46A C47A 119.6(6) . . ?
F35A C46A C47A 120.3(6) . . ?
F33A C47A C46A 120.2(5) . . ?
F33A C47A C48A 122.0(5) . . ?
C46A C47A C48A 117.8(6) . . ?
C43A C48A F34A 121.0(9) . . ?
C43A C48A C47A 125.2(7) . . ?
F34A C48A C47A 113.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 P1 O1 C5 44.86(18) . . . . ?
C15 P1 O1 C5 166.60(16) . . . . ?
C9 P1 O1 C5 -78.88(18) . . . . ?
F1 C1 C2 F13 -2.4(3) . . . . ?
C21 C1 C2 F13 176.4(2) . . . . ?
F1 C1 C2 C3 177.2(2) . . . . ?
C21 C1 C2 C3 -4.0(3) . . . . ?
F13 C2 C3 F12 2.9(3) . . . . ?
C1 C2 C3 F12 -176.80(19) . . . . ?
F13 C2 C3 C4 -176.63(19) . . . . ?
C1 C2 C3 C4 3.7(3) . . . . ?
F12 C3 C4 C22 179.23(19) . . . . ?
C2 C3 C4 C22 -1.3(3) . . . . ?
F12 C3 C4 P1 3.7(3) . . . . ?
C2 C3 C4 P1 -176.86(17) . . . . ?
O1 P1 C4 C22 -68.31(19) . . . . ?
C15 P1 C4 C22 175.09(17) . . . . ?
C9 P1 C4 C22 55.7(2) . . . . ?
O1 P1 C4 C3 107.17(19) . . . . ?
C15 P1 C4 C3 -9.4(2) . . . . ?
C9 P1 C4 C3 -128.84(18) . . . . ?
P1 O1 C5 C23 -90.8(2) . . . . ?
P1 O1 C5 C6 91.4(2) . . . . ?
C23 C5 C6 C7 1.6(4) . . . . ?
O1 C5 C6 C7 179.3(2) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C6 C7 C8 C24 -0.4(5) . . . . ?
O1 P1 C9 C14 137.20(19) . . . . ?
C4 P1 C9 C14 13.9(2) . . . . ?
C15 P1 C9 C14 -109.4(2) . . . . ?
O1 P1 C9 C10 -49.30(19) . . . . ?
C4 P1 C9 C10 -172.56(16) . . . . ?
C15 P1 C9 C10 64.11(18) . . . . ?
C14 C9 C10 F2 177.58(19) . . . . ?
P1 C9 C10 F2 3.5(3) . . . . ?
C14 C9 C10 C11 -1.0(3) . . . . ?
P1 C9 C10 C11 -175.10(18) . . . . ?
F2 C10 C11 F3 -0.3(3) . . . . ?
C9 C10 C11 F3 178.3(2) . . . . ?
F2 C10 C11 C12 -179.5(2) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
F3 C11 C12 F4 0.7(4) . . . . ?
C10 C11 C12 F4 180.0(2) . . . . ?
F3 C11 C12 C13 -177.2(2) . . . . ?
C10 C11 C12 C13 2.0(4) . . . . ?
F4 C12 C13 F5 -0.7(3) . . . . ?
C11 C12 C13 F5 177.2(2) . . . . ?
F4 C12 C13 C14 -179.0(2) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C10 C9 C14 F6 -176.38(19) . . . . ?
P1 C9 C14 F6 -2.9(3) . . . . ?
C10 C9 C14 C13 1.9(3) . . . . ?
P1 C9 C14 C13 175.37(17) . . . . ?
F5 C13 C14 F6 -0.9(3) . . . . ?
C12 C13 C14 F6 177.5(2) . . . . ?
F5 C13 C14 C9 -179.3(2) . . . . ?
C12 C13 C14 C9 -0.9(3) . . . . ?
O1 P1 C15 C16 -178.84(15) . . . . ?
C4 P1 C15 C16 -58.97(18) . . . . ?
C9 P1 C15 C16 63.10(18) . . . . ?
O1 P1 C15 C20 2.1(2) . . . . ?
C4 P1 C15 C20 121.94(18) . . . . ?
C9 P1 C15 C20 -115.98(18) . . . . ?
C20 C15 C16 F7 179.52(17) . . . . ?
P1 C15 C16 F7 0.4(2) . . . . ?
C20 C15 C16 C17 -2.5(3) . . . . ?
P1 C15 C16 C17 178.37(16) . . . . ?
F7 C16 C17 F8 -0.2(3) . . . . ?
C15 C16 C17 F8 -178.19(18) . . . . ?
F7 C16 C17 C18 178.20(17) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
F8 C17 C18 F9 1.7(3) . . . . ?
C16 C17 C18 F9 -176.71(18) . . . . ?
F8 C17 C18 C19 -179.22(18) . . . . ?
C16 C17 C18 C19 2.4(3) . . . . ?
F9 C18 C19 F10 -0.6(3) . . . . ?
C17 C18 C19 F10 -179.70(19) . . . . ?
F9 C18 C19 C20 176.47(18) . . . . ?
C17 C18 C19 C20 -2.6(3) . . . . ?
F10 C19 C20 F11 -1.5(3) . . . . ?
C18 C19 C20 F11 -178.62(18) . . . . ?
F10 C19 C20 C15 177.35(18) . . . . ?
C18 C19 C20 C15 0.3(3) . . . . ?
C16 C15 C20 F11 -178.97(17) . . . . ?
P1 C15 C20 F11 0.1(3) . . . . ?
C16 C15 C20 C19 2.2(3) . . . . ?
P1 C15 C20 C19 -178.71(16) . . . . ?
F1 C1 C21 F14 1.8(3) . . . . ?
C2 C1 C21 F14 -177.0(2) . . . . ?
F1 C1 C21 C22 -179.3(2) . . . . ?
C2 C1 C21 C22 1.9(3) . . . . ?
F14 C21 C22 F15 0.1(3) . . . . ?
C1 C21 C22 F15 -178.9(2) . . . . ?
F14 C21 C22 C4 179.4(2) . . . . ?
C1 C21 C22 C4 0.5(4) . . . . ?
C3 C4 C22 F15 178.52(19) . . . . ?
P1 C4 C22 F15 -5.6(3) . . . . ?
C3 C4 C22 C21 -0.8(3) . . . . ?
P1 C4 C22 C21 175.04(18) . . . . ?
C6 C5 C23 C24 -0.9(4) . . . . ?
O1 C5 C23 C24 -178.6(2) . . . . ?
C7 C8 C24 C23 1.2(5) . . . . ?
C5 C23 C24 C8 -0.5(4) . . . . ?
F16 C25 C26 F28 -0.2(3) . . . . ?
C41 C25 C26 F28 -179.7(2) . . . . ?
F16 C25 C26 C27 179.9(2) . . . . ?
C41 C25 C26 C27 0.4(3) . . . . ?
F28 C26 C27 F27 -0.7(3) . . . . ?
C25 C26 C27 F27 179.2(2) . . . . ?
F28 C26 C27 C28 179.4(2) . . . . ?
C25 C26 C27 C28 -0.7(4) . . . . ?
F27 C27 C28 C42 -179.34(19) . . . . ?
C26 C27 C28 C42 0.6(3) . . . . ?
F27 C27 C28 B1 -6.5(3) . . . . ?
C26 C27 C28 B1 173.5(2) . . . . ?
C39 C29 C30 F26 176.47(18) . . . . ?
B1 C29 C30 F26 1.7(3) . . . . ?
C39 C29 C30 C31 -3.8(3) . . . . ?
B1 C29 C30 C31 -178.5(2) . . . . ?
F26 C30 C31 F25 -1.0(3) . . . . ?
C29 C30 C31 F25 179.3(2) . . . . ?
F26 C30 C31 C32 -179.4(2) . . . . ?
C29 C30 C31 C32 0.8(4) . . . . ?
F25 C31 C32 F17 1.2(4) . . . . ?
C30 C31 C32 F17 179.7(2) . . . . ?
F25 C31 C32 C40 -176.5(2) . . . . ?
C30 C31 C32 C40 1.9(4) . . . . ?
F18 C33 C34 F19 -1.0(3) . . . . ?
C38 C33 C34 F19 179.8(2) . . . . ?
F18 C33 C34 C35 177.8(2) . . . . ?
C38 C33 C34 C35 -1.4(3) . . . . ?
F19 C34 C35 F20 1.1(3) . . . . ?
C33 C34 C35 F20 -177.7(2) . . . . ?
F19 C34 C35 C36 -179.12(19) . . . . ?
C33 C34 C35 C36 2.1(3) . . . . ?
F20 C35 C36 C37 179.83(17) . . . . ?
C34 C35 C36 C37 0.0(3) . . . . ?
F20 C35 C36 B1 -7.0(3) . . . . ?
C34 C35 C36 B1 173.24(19) . . . . ?
C35 C36 C37 F21 178.34(17) . . . . ?
B1 C36 C37 F21 4.7(3) . . . . ?
C35 C36 C37 C38 -3.0(3) . . . . ?
B1 C36 C37 C38 -176.6(2) . . . . ?
F21 C37 C38 F22 5.0(3) . . . . ?
C36 C37 C38 F22 -173.7(2) . . . . ?
F21 C37 C38 C33 -177.5(2) . . . . ?
C36 C37 C38 C33 3.7(4) . . . . ?
F18 C33 C38 F22 -3.0(4) . . . . ?
C34 C33 C38 F22 176.2(2) . . . . ?
F18 C33 C38 C37 179.5(2) . . . . ?
C34 C33 C38 C37 -1.3(4) . . . . ?
C30 C29 C39 F23 -176.29(19) . . . . ?
B1 C29 C39 F23 -2.1(3) . . . . ?
C30 C29 C39 C40 4.4(3) . . . . ?
B1 C29 C39 C40 178.5(2) . . . . ?
F17 C32 C40 F24 -1.6(4) . . . . ?
C31 C32 C40 F24 176.1(2) . . . . ?
F17 C32 C40 C39 -179.1(2) . . . . ?
C31 C32 C40 C39 -1.4(4) . . . . ?
F23 C39 C40 F24 1.1(3) . . . . ?
C29 C39 C40 F24 -179.5(2) . . . . ?
F23 C39 C40 C32 178.6(2) . . . . ?
C29 C39 C40 C32 -2.0(4) . . . . ?
F16 C25 C41 F29 0.5(3) . . . . ?
C26 C25 C41 F29 180.0(2) . . . . ?
F16 C25 C41 C42 -179.6(2) . . . . ?
C26 C25 C41 C42 -0.1(3) . . . . ?
F29 C41 C42 F30 0.0(3) . . . . ?
C25 C41 C42 F30 -179.87(19) . . . . ?
F29 C41 C42 C28 179.94(19) . . . . ?
C25 C41 C42 C28 0.1(3) . . . . ?
C27 C28 C42 F30 179.66(18) . . . . ?
B1 C28 C42 F30 7.5(3) . . . . ?
C27 C28 C42 C41 -0.3(3) . . . . ?
B1 C28 C42 C41 -172.5(2) . . . . ?
C35 C36 B1 C43B 137.4(12) . . . . ?
C37 C36 B1 C43B -49.8(12) . . . . ?
C35 C36 B1 C28 24.1(3) . . . . ?
C37 C36 B1 C28 -163.16(17) . . . . ?
C35 C36 B1 C29 -99.1(2) . . . . ?
C37 C36 B1 C29 73.6(2) . . . . ?
C35 C36 B1 C43A 141.0(5) . . . . ?
C37 C36 B1 C43A -46.3(5) . . . . ?
C42 C28 B1 C43B 111.0(11) . . . . ?
C27 C28 B1 C43B -60.7(11) . . . . ?
C42 C28 B1 C36 -134.8(2) . . . . ?
C27 C28 B1 C36 53.5(2) . . . . ?
C42 C28 B1 C29 -18.8(3) . . . . ?
C27 C28 B1 C29 169.52(19) . . . . ?
C42 C28 B1 C43A 98.9(4) . . . . ?
C27 C28 B1 C43A -72.8(4) . . . . ?
C39 C29 B1 C43B 12.2(12) . . . . ?
C30 C29 B1 C43B -173.9(12) . . . . ?
C39 C29 B1 C36 -102.3(2) . . . . ?
C30 C29 B1 C36 71.5(2) . . . . ?
C39 C29 B1 C28 134.8(2) . . . . ?
C30 C29 B1 C28 -51.3(3) . . . . ?
C39 C29 B1 C43A 22.7(5) . . . . ?
C30 C29 B1 C43A -163.5(4) . . . . ?
C36 B1 C43B C48B 164(2) . . . . ?
C28 B1 C43B C48B -76(3) . . . . ?
C29 B1 C43B C48B 52(3) . . . . ?
C36 B1 C43B C44B -21(3) . . . . ?
C28 B1 C43B C44B 99(3) . . . . ?
C29 B1 C43B C44B -133(3) . . . . ?
C48B C43B C44B F31B 177(3) . . . . ?
B1 C43B C44B F31B 2(5) . . . . ?
C48B C43B C44B C45B 0(4) . . . . ?
B1 C43B C44B C45B -175(3) . . . . ?
F31B C44B C45B C46B 179(3) . . . . ?
C43B C44B C45B C46B -4(4) . . . . ?
F31B C44B C45B F32B 4(4) . . . . ?
C43B C44B C45B F32B -178(2) . . . . ?
F32B C45B C46B F35B -3(2) . . . . ?
C44B C45B C46B F35B -177.2(18) . . . . ?
F32B C45B C46B C47B 179.6(13) . . . . ?
C44B C45B C46B C47B 5(3) . . . . ?
F35B C46B C47B F33B 5(2) . . . . ?
C45B C46B C47B F33B -177.0(14) . . . . ?
F35B C46B C47B C48B 179.5(15) . . . . ?
C45B C46B C47B C48B -3(2) . . . . ?
C44B C43B C48B C47B 3(4) . . . . ?
B1 C43B C48B C47B 179(2) . . . . ?
C44B C43B C48B F34B -175(2) . . . . ?
B1 C43B C48B F34B 1(4) . . . . ?
C46B C47B C48B C43B -1(4) . . . . ?
F33B C47B C48B C43B 173(3) . . . . ?
C46B C47B C48B F34B 176.6(17) . . . . ?
F33B C47B C48B F34B -9(2) . . . . ?
C36 B1 C43A C48A 162.1(7) . . . . ?
C28 B1 C43A C48A -74.1(9) . . . . ?
C29 B1 C43A C48A 46.7(10) . . . . ?
C36 B1 C43A C44A -22.6(13) . . . . ?
C28 B1 C43A C44A 101.2(11) . . . . ?
C29 B1 C43A C44A -138.0(11) . . . . ?
C48A C43A C44A F31A 179.8(14) . . . . ?
B1 C43A C44A F31A 4(2) . . . . ?
C48A C43A C44A C45A -2.4(19) . . . . ?
B1 C43A C44A C45A -177.9(11) . . . . ?
F31A C44A C45A C46A 178.4(11) . . . . ?
C43A C44A C45A C46A 0.5(18) . . . . ?
F31A C44A C45A F32A -1.0(18) . . . . ?
C43A C44A C45A F32A -179.0(11) . . . . ?
F32A C45A C46A F35A -0.5(8) . . . . ?
C44A C45A C46A F35A -179.9(9) . . . . ?
F32A C45A C46A C47A 178.5(5) . . . . ?
C44A C45A C46A C47A -0.9(11) . . . . ?
C45A C46A C47A F33A -177.2(5) . . . . ?
F35A C46A C47A F33A 1.8(8) . . . . ?
C45A C46A C47A C48A 3.3(8) . . . . ?
F35A C46A C47A C48A -177.7(6) . . . . ?
C44A C43A C48A F34A -179.3(11) . . . . ?
B1 C43A C48A F34A -3.5(14) . . . . ?
C44A C43A C48A C47A 5.1(15) . . . . ?
B1 C43A C48A C47A -179.1(6) . . . . ?
F33A C47A C48A C43A 174.8(8) . . . . ?
C46A C47A C48A C43A -5.7(11) . . . . ?
F33A C47A C48A F34A -1.1(10) . . . . ?
C46A C47A C48A F34A 178.4(7) . . . . ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_JL007_0m
_database_code_depnum_ccdc_archive 'CCDC 1500266'
_audit_update_record             
;
2016-08-20 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H4 B F36 O P'
_chemical_formula_weight         1322.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.2204(7)
_cell_length_b                   13.6806(10)
_cell_length_c                   18.2102(14)
_cell_angle_alpha                109.296(3)
_cell_angle_beta                 106.289(3)
_cell_angle_gamma                90.830(4)
_cell_volume                     2290.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4741
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      20.79

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   0.7063
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.250
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39200
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.641
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10531
_reflns_number_gt                5628
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+0.4983P] 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         10531
_refine_ls_number_parameters     884
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.004
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.19801(7) 0.22378(6) 0.24702(4) 0.02616(18) Uani 1 1 d . . . . .
F1 F 0.06318(14) 0.04810(12) 0.10350(10) 0.0342(4) Uani 1 1 d . . . . .
F2 F 0.16893(16) -0.09082(13) -0.00266(10) 0.0397(4) Uani 1 1 d . . . . .
F5 F 0.50904(16) 0.22377(13) 0.25160(11) 0.0426(4) Uani 1 1 d . . . . .
F3 F 0.44393(17) -0.07510(13) 0.02254(10) 0.0424(4) Uani 1 1 d . . . . .
F15 F 0.19378(15) -0.00611(12) 0.24400(10) 0.0355(4) Uani 1 1 d . . . . .
F11 F 0.02551(17) 0.31379(13) 0.35060(10) 0.0420(4) Uani 1 1 d . . . . .
F6 F 0.27008(19) 0.37068(14) 0.17796(11) 0.0502(5) Uani 1 1 d . . . . .
F10 F -0.12537(16) 0.19656(14) 0.18562(10) 0.0421(4) Uani 1 1 d . . . . .
F14 F 0.06785(17) -0.09022(14) 0.32154(11) 0.0446(5) Uani 1 1 d . . . . .
F4 F 0.60991(16) 0.08489(14) 0.14763(11) 0.0469(5) Uani 1 1 d . . . . .
F13 F -0.06978(18) 0.02676(15) 0.42025(11) 0.0513(5) Uani 1 1 d . . . . .
O1 O 0.31747(18) 0.30498(15) 0.31240(11) 0.0323(5) Uani 1 1 d . . . . .
F12 F -0.09355(19) 0.22834(15) 0.43303(11) 0.0560(5) Uani 1 1 d . . . . .
F9 F -0.28241(19) 0.28912(16) 0.09113(11) 0.0622(6) Uani 1 1 d . . . . .
C2 C 0.4213(3) 0.1488(2) 0.18995(17) 0.0279(7) Uani 1 1 d . . . . .
C4 C 0.3907(3) -0.0034(2) 0.07218(17) 0.0297(7) Uani 1 1 d . . . . .
C6 C 0.1986(3) 0.0584(2) 0.11391(17) 0.0252(6) Uani 1 1 d . . . . .
C14 C 0.1219(3) 0.0539(2) 0.28880(17) 0.0270(6) Uani 1 1 d . . . . .
F7 F 0.1093(2) 0.46161(16) 0.08104(12) 0.0742(7) Uani 1 1 d . . . . .
C5 C 0.2508(3) -0.0128(2) 0.05967(17) 0.0278(7) Uani 1 1 d . . . . .
C3 C 0.4738(3) 0.0773(2) 0.13547(18) 0.0301(7) Uani 1 1 d . . . . .
C1 C 0.2804(3) 0.1398(2) 0.18076(16) 0.0237(6) Uani 1 1 d . . . . .
C19 C 0.3141(3) 0.3821(2) 0.38734(17) 0.0308(7) Uani 1 1 d . . . . .
C12 C -0.0639(3) 0.2642(2) 0.16376(17) 0.0344(7) Uani 1 1 d . . . . .
F8 F -0.1671(2) 0.42341(16) 0.03989(12) 0.0759(7) Uani 1 1 d . . . . .
C18 C 0.0386(3) 0.2137(2) 0.34400(17) 0.0311(7) Uani 1 1 d . . . . .
F16 F 0.3245(2) 0.60314(17) 0.60093(13) 0.0781(7) Uani 1 1 d . . . . .
C7 C 0.0781(3) 0.2843(2) 0.18816(17) 0.0290(7) Uani 1 1 d . . . . .
C8 C 0.1340(3) 0.3520(2) 0.15861(18) 0.0389(8) Uani 1 1 d . . . . .
C24 C 0.3491(3) 0.3563(2) 0.45630(18) 0.0383(8) Uani 1 1 d . . . . .
H24A H 0.3707 0.2883 0.4539 0.046 Uiso 1 1 calc R U . . .
C11 C -0.1467(3) 0.3115(3) 0.11441(18) 0.0425(8) Uani 1 1 d . . . . .
C15 C 0.0587(3) 0.0094(2) 0.32924(17) 0.0308(7) Uani 1 1 d . . . . .
C16 C -0.0122(3) 0.0682(3) 0.37863(18) 0.0359(8) Uani 1 1 d . . . . .
C13 C 0.1140(3) 0.1576(2) 0.29404(16) 0.0271(6) Uani 1 1 d . . . . .
C17 C -0.0231(3) 0.1709(3) 0.38582(18) 0.0376(8) Uani 1 1 d . . . . .
C9 C 0.0528(4) 0.3987(2) 0.10935(19) 0.0462(9) Uani 1 1 d . . . . .
C20 C 0.2811(3) 0.4785(2) 0.3865(2) 0.0428(8) Uani 1 1 d . . . . .
H20A H 0.2568 0.4932 0.3372 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3520(3) 0.4316(3) 0.5295(2) 0.0465(9) Uani 1 1 d . . . . .
H23A H 0.3763 0.4168 0.5787 0.056 Uiso 1 1 calc R U . . .
C10 C -0.0871(4) 0.3795(3) 0.0884(2) 0.0517(10) Uani 1 1 d . . . . .
C21 C 0.2844(3) 0.5538(3) 0.4600(2) 0.0519(9) Uani 1 1 d . . . . .
H21A H 0.2629 0.6219 0.4623 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3188(3) 0.5289(3) 0.5290(2) 0.0496(9) Uani 1 1 d . . . . .
F22 F 0.47680(16) 0.96667(12) 0.24423(9) 0.0344(4) Uani 1 1 d . . . . .
F27 F 0.39974(17) 0.67810(14) 0.32469(11) 0.0452(5) Uani 1 1 d . . . . .
F31 F 0.33011(15) 0.79927(13) 0.10252(10) 0.0370(4) Uani 1 1 d . . . . .
F17 F 0.75302(16) 0.94424(14) 0.25537(10) 0.0415(4) Uani 1 1 d . . . . .
F21 F 0.48615(18) 0.62410(13) 0.07816(11) 0.0474(5) Uani 1 1 d . . . . .
F19 F 0.77265(17) 0.79749(14) -0.01161(10) 0.0471(5) Uani 1 1 d . . . . .
F26 F 0.66814(18) 0.79375(16) 0.42868(11) 0.0521(5) Uani 1 1 d . . . . .
F18 F 0.85283(17) 0.95089(14) 0.13804(11) 0.0493(5) Uani 1 1 d . . . . .
F30 F 0.06294(17) 0.76328(15) 0.07184(11) 0.0523(5) Uani 1 1 d . . . . .
F23 F 0.5018(2) 1.14170(14) 0.36973(12) 0.0624(6) Uani 1 1 d . . . . .
F20 F 0.5882(2) 0.63422(15) -0.03914(11) 0.0579(5) Uani 1 1 d . . . . .
F25 F 0.69882(19) 0.96923(19) 0.55083(11) 0.0696(7) Uani 1 1 d . . . . .
C37 C 0.3825(3) 0.7393(2) 0.21516(17) 0.0275(7) Uani 1 1 d . . . . .
F28 F 0.1317(2) 0.6315(2) 0.28555(15) 0.0862(8) Uani 1 1 d . . . . .
C25 C 0.6115(3) 0.7845(2) 0.17340(17) 0.0266(6) Uani 1 1 d . . . . .
C26 C 0.7061(3) 0.8634(2) 0.18296(17) 0.0284(7) Uani 1 1 d . . . . .
C31 C 0.5780(3) 0.8703(2) 0.32736(17) 0.0276(7) Uani 1 1 d . . . . .
C27 C 0.7602(3) 0.8696(2) 0.12298(19) 0.0328(7) Uani 1 1 d . . . . .
C32 C 0.5363(3) 0.9642(2) 0.32021(17) 0.0300(7) Uani 1 1 d . . . . .
C41 C 0.1476(3) 0.7408(2) 0.13382(19) 0.0354(7) Uani 1 1 d . . . . .
C28 C 0.7213(3) 0.7929(2) 0.04837(18) 0.0328(7) Uani 1 1 d . . . . .
C38 C 0.3207(3) 0.6992(2) 0.25968(19) 0.0351(7) Uani 1 1 d . . . . .
F24 F 0.6225(2) 1.14885(17) 0.52534(12) 0.0724(7) Uani 1 1 d . . . . .
C42 C 0.2884(3) 0.7587(2) 0.15201(17) 0.0296(7) Uani 1 1 d . . . . .
C29 C 0.6285(3) 0.7107(2) 0.03469(18) 0.0368(8) Uani 1 1 d . . . . .
F29 F -0.04327(18) 0.67656(17) 0.16062(14) 0.0712(6) Uani 1 1 d . . . . .
B1 B 0.5511(3) 0.7658(3) 0.2445(2) 0.0276(8) Uani 1 1 d . . . . .
C30 C 0.5768(3) 0.7081(2) 0.09614(18) 0.0318(7) Uani 1 1 d . . . . .
C34 C 0.6075(3) 1.0596(3) 0.4614(2) 0.0466(9) Uani 1 1 d . . . . .
C36 C 0.6304(3) 0.8789(3) 0.40873(19) 0.0386(8) Uani 1 1 d . . . . .
C39 C 0.1813(3) 0.6769(3) 0.2415(2) 0.0474(9) Uani 1 1 d . . . . .
C40 C 0.0938(3) 0.6980(3) 0.1789(2) 0.0440(8) Uani 1 1 d . . . . .
C35 C 0.6472(3) 0.9707(3) 0.47425(18) 0.0444(9) Uani 1 1 d . . . . .
C33 C 0.5496(3) 1.0562(3) 0.3835(2) 0.0408(8) Uani 1 1 d . . . . .
F36A F 0.8406(17) 0.8038(9) 0.3412(12) 0.041(2) Uani 0.479(19) 1 d D . P A 1
F32A F 0.4722(14) 0.5350(12) 0.1935(11) 0.044(3) Uani 0.479(19) 1 d D . P A 1
F33A F 0.6393(18) 0.3978(6) 0.2275(6) 0.076(3) Uani 0.479(19) 1 d D . P A 1
F34A F 0.9057(16) 0.4609(9) 0.3221(6) 0.089(4) Uani 0.479(19) 1 d D . P A 1
F35A F 0.9993(11) 0.6677(10) 0.3837(5) 0.066(3) Uani 0.479(19) 1 d D . P A 1
C43A C 0.6454(15) 0.6765(9) 0.2675(13) 0.027(3) Uani 0.479(19) 1 d D U P A 1
C44A C 0.6058(15) 0.5716(9) 0.2407(10) 0.040(3) Uani 0.479(19) 1 d D U P A 1
C45A C 0.6884(17) 0.4977(7) 0.2567(7) 0.038(3) Uani 0.479(19) 1 d D U P A 1
C46A C 0.8217(16) 0.5323(10) 0.3038(7) 0.041(3) Uani 0.479(19) 1 d D U P A 1
C47A C 0.8698(13) 0.6365(10) 0.3361(7) 0.042(3) Uani 0.479(19) 1 d D U P A 1
C48A C 0.7824(14) 0.7045(9) 0.3140(10) 0.037(3) Uani 0.479(19) 1 d D U P A 1
F36B F 0.8341(15) 0.7642(12) 0.3286(12) 0.062(4) Uani 0.521(19) 1 d D . P A 2
F32B F 0.4244(13) 0.5344(14) 0.1825(13) 0.047(3) Uani 0.521(19) 1 d D . P A 2
F33B F 0.5566(14) 0.3778(7) 0.2026(8) 0.074(3) Uani 0.521(19) 1 d D . P A 2
F34B F 0.8253(14) 0.4099(11) 0.2922(8) 0.091(4) Uani 0.521(19) 1 d D . P A 2
F35B F 0.9602(9) 0.6077(14) 0.3615(9) 0.094(4) Uani 0.521(19) 1 d D . P A 2
C43B C 0.6210(14) 0.6613(11) 0.2554(15) 0.040(3) Uani 0.521(19) 1 d D U P A 2
C44B C 0.5599(13) 0.5598(9) 0.2240(10) 0.036(3) Uani 0.521(19) 1 d D U P A 2
C45B C 0.6220(14) 0.4749(9) 0.2339(8) 0.045(3) Uani 0.521(19) 1 d D U P A 2
C46B C 0.7605(15) 0.4933(11) 0.2810(8) 0.044(3) Uani 0.521(19) 1 d D U P A 2
C47B C 0.8311(11) 0.5907(12) 0.3134(9) 0.046(3) Uani 0.521(19) 1 d D U P A 2
C48B C 0.7600(12) 0.6693(11) 0.2967(9) 0.043(3) Uani 0.521(19) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.554(2) . ?
P1 C1 1.779(3) . ?
P1 C13 1.786(3) . ?
P1 C7 1.793(3) . ?
F1 C6 1.342(3) . ?
F2 C5 1.330(3) . ?
F5 C2 1.328(3) . ?
F3 C4 1.334(3) . ?
F15 C14 1.338(3) . ?
F11 C18 1.346(3) . ?
F6 C8 1.334(3) . ?
F10 C12 1.332(3) . ?
F14 C15 1.331(3) . ?
F4 C3 1.342(3) . ?
F13 C16 1.329(3) . ?
O1 C19 1.432(3) . ?
F12 C17 1.339(3) . ?
F9 C11 1.330(4) . ?
C2 C3 1.379(4) . ?
C2 C1 1.402(4) . ?
C4 C3 1.361(4) . ?
C4 C5 1.381(4) . ?
C6 C5 1.373(4) . ?
C6 C1 1.388(4) . ?
C14 C15 1.372(4) . ?
C14 C13 1.395(4) . ?
F7 C9 1.336(4) . ?
C19 C24 1.368(4) . ?
C19 C20 1.371(4) . ?
C12 C11 1.384(4) . ?
C12 C7 1.388(4) . ?
F8 C10 1.331(3) . ?
C18 C17 1.369(4) . ?
C18 C13 1.400(4) . ?
F16 C22 1.351(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.370(4) . ?
C24 C23 1.381(4) . ?
C11 C10 1.378(5) . ?
C15 C16 1.374(4) . ?
C16 C17 1.375(4) . ?
C9 C10 1.369(5) . ?
C20 C21 1.384(4) . ?
C23 C22 1.381(5) . ?
C21 C22 1.363(5) . ?
F22 C32 1.359(3) . ?
F27 C38 1.354(3) . ?
F31 C42 1.357(3) . ?
F17 C26 1.363(3) . ?
F21 C30 1.356(3) . ?
F19 C28 1.356(3) . ?
F26 C36 1.361(3) . ?
F18 C27 1.353(3) . ?
F30 C41 1.344(3) . ?
F23 C33 1.346(4) . ?
F20 C29 1.349(3) . ?
F25 C35 1.353(3) . ?
C37 C42 1.380(4) . ?
C37 C38 1.389(4) . ?
C37 B1 1.651(4) . ?
F28 C39 1.354(3) . ?
C25 C26 1.371(4) . ?
C25 C30 1.391(4) . ?
C25 B1 1.668(4) . ?
C26 C27 1.380(4) . ?
C31 C36 1.391(4) . ?
C31 C32 1.394(4) . ?
C31 B1 1.651(4) . ?
C27 C28 1.359(4) . ?
C32 C33 1.371(4) . ?
C41 C40 1.372(4) . ?
C41 C42 1.382(4) . ?
C28 C29 1.370(4) . ?
C38 C39 1.374(4) . ?
F24 C34 1.351(4) . ?
C29 C30 1.375(4) . ?
F29 C40 1.350(3) . ?
B1 C43B 1.653(14) . ?
B1 C43A 1.657(13) . ?
C34 C35 1.359(5) . ?
C34 C33 1.361(4) . ?
C36 C35 1.385(4) . ?
C39 C40 1.355(5) . ?
F36A C48A 1.346(13) . ?
F32A C44A 1.376(11) . ?
F33A C45A 1.324(11) . ?
F34A C46A 1.371(9) . ?
F35A C47A 1.334(11) . ?
C43A C44A 1.367(11) . ?
C43A C48A 1.389(11) . ?
C44A C45A 1.379(11) . ?
C45A C46A 1.369(12) . ?
C46A C47A 1.372(12) . ?
C47A C48A 1.377(11) . ?
F36B C48B 1.350(10) . ?
F32B C44B 1.355(11) . ?
F33B C45B 1.340(11) . ?
F34B C46B 1.371(9) . ?
F35B C47B 1.331(10) . ?
C43B C44B 1.377(11) . ?
C43B C48B 1.392(11) . ?
C44B C45B 1.372(10) . ?
C45B C46B 1.403(12) . ?
C46B C47B 1.363(12) . ?
C47B C48B 1.376(10) . ?

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
O1 P1 C1 103.63(12) . . ?
O1 P1 C13 110.43(12) . . ?
C1 P1 C13 113.11(13) . . ?
O1 P1 C7 111.12(12) . . ?
C1 P1 C7 107.47(12) . . ?
C13 P1 C7 110.84(13) . . ?
C19 O1 P1 127.83(17) . . ?
F5 C2 C3 117.7(2) . . ?
F5 C2 C1 121.9(3) . . ?
C3 C2 C1 120.4(3) . . ?
F3 C4 C3 120.3(3) . . ?
F3 C4 C5 119.5(3) . . ?
C3 C4 C5 120.2(3) . . ?
F1 C6 C5 119.0(2) . . ?
F1 C6 C1 118.1(2) . . ?
C5 C6 C1 122.8(2) . . ?
F15 C14 C15 117.3(3) . . ?
F15 C14 C13 120.5(2) . . ?
C15 C14 C13 122.2(3) . . ?
F2 C5 C6 120.8(2) . . ?
F2 C5 C4 120.5(3) . . ?
C6 C5 C4 118.7(3) . . ?
F4 C3 C4 119.7(3) . . ?
F4 C3 C2 119.2(3) . . ?
C4 C3 C2 121.0(2) . . ?
C6 C1 C2 116.8(2) . . ?
C6 C1 P1 117.55(19) . . ?
C2 C1 P1 125.6(2) . . ?
C24 C19 C20 123.7(3) . . ?
C24 C19 O1 118.0(3) . . ?
C20 C19 O1 118.2(3) . . ?
F10 C12 C11 117.6(3) . . ?
F10 C12 C7 121.0(3) . . ?
C11 C12 C7 121.4(3) . . ?
F11 C18 C17 118.7(3) . . ?
F11 C18 C13 118.4(2) . . ?
C17 C18 C13 122.8(3) . . ?
C12 C7 C8 117.0(3) . . ?
C12 C7 P1 126.3(2) . . ?
C8 C7 P1 116.4(2) . . ?
F6 C8 C9 118.9(3) . . ?
F6 C8 C7 119.2(3) . . ?
C9 C8 C7 121.9(3) . . ?
C19 C24 C23 118.5(3) . . ?
F9 C11 C10 120.8(3) . . ?
F9 C11 C12 119.8(3) . . ?
C10 C11 C12 119.4(3) . . ?
F14 C15 C14 120.0(3) . . ?
F14 C15 C16 120.1(3) . . ?
C14 C15 C16 119.9(3) . . ?
F13 C16 C15 120.3(3) . . ?
F13 C16 C17 119.6(3) . . ?
C15 C16 C17 120.1(3) . . ?
C14 C13 C18 115.6(2) . . ?
C14 C13 P1 125.5(2) . . ?
C18 C13 P1 118.8(2) . . ?
F12 C17 C18 120.2(3) . . ?
F12 C17 C16 120.4(3) . . ?
C18 C17 C16 119.3(3) . . ?
F7 C9 C10 120.1(3) . . ?
F7 C9 C8 120.4(3) . . ?
C10 C9 C8 119.5(3) . . ?
C19 C20 C21 117.6(3) . . ?
C24 C23 C22 118.0(3) . . ?
F8 C10 C9 120.2(3) . . ?
F8 C10 C11 119.1(4) . . ?
C9 C10 C11 120.7(3) . . ?
C22 C21 C20 119.1(3) . . ?
F16 C22 C21 118.9(3) . . ?
F16 C22 C23 118.0(3) . . ?
C21 C22 C23 123.0(3) . . ?
C42 C37 C38 112.8(2) . . ?
C42 C37 B1 127.4(2) . . ?
C38 C37 B1 119.7(3) . . ?
C26 C25 C30 112.6(2) . . ?
C26 C25 B1 127.8(3) . . ?
C30 C25 B1 119.2(2) . . ?
F17 C26 C25 120.5(2) . . ?
F17 C26 C27 114.7(2) . . ?
C25 C26 C27 124.8(3) . . ?
C36 C31 C32 111.4(3) . . ?
C36 C31 B1 128.9(3) . . ?
C32 C31 B1 119.6(2) . . ?
F18 C27 C28 119.6(2) . . ?
F18 C27 C26 120.6(3) . . ?
C28 C27 C26 119.8(3) . . ?
F22 C32 C33 115.8(3) . . ?
F22 C32 C31 118.2(3) . . ?
C33 C32 C31 126.0(3) . . ?
F30 C41 C40 119.7(3) . . ?
F30 C41 C42 120.9(3) . . ?
C40 C41 C42 119.4(3) . . ?
F19 C28 C27 120.9(3) . . ?
F19 C28 C29 120.4(3) . . ?
C27 C28 C29 118.7(3) . . ?
F27 C38 C39 116.2(3) . . ?
F27 C38 C37 119.6(3) . . ?
C39 C38 C37 124.2(3) . . ?
F31 C42 C37 121.0(2) . . ?
F31 C42 C41 114.4(3) . . ?
C37 C42 C41 124.6(3) . . ?
F20 C29 C28 119.5(3) . . ?
F20 C29 C30 121.1(3) . . ?
C28 C29 C30 119.5(3) . . ?
C37 B1 C31 101.8(2) . . ?
C37 B1 C43B 108.7(6) . . ?
C31 B1 C43B 117.4(8) . . ?
C37 B1 C43A 118.0(6) . . ?
C31 B1 C43A 109.0(7) . . ?
C37 B1 C25 113.5(2) . . ?
C31 B1 C25 113.8(2) . . ?
C43B B1 C25 102.0(10) . . ?
C43A B1 C25 101.2(9) . . ?
F21 C30 C29 116.0(3) . . ?
F21 C30 C25 119.3(2) . . ?
C29 C30 C25 124.6(3) . . ?
F24 C34 C35 120.2(3) . . ?
F24 C34 C33 120.9(3) . . ?
C35 C34 C33 118.8(3) . . ?
F26 C36 C35 115.3(3) . . ?
F26 C36 C31 120.4(3) . . ?
C35 C36 C31 124.3(3) . . ?
F28 C39 C40 120.0(3) . . ?
F28 C39 C38 119.6(3) . . ?
C40 C39 C38 120.4(3) . . ?
F29 C40 C39 120.9(3) . . ?
F29 C40 C41 120.5(3) . . ?
C39 C40 C41 118.5(3) . . ?
F25 C35 C34 120.8(3) . . ?
F25 C35 C36 118.9(3) . . ?
C34 C35 C36 120.2(3) . . ?
F23 C33 C34 119.7(3) . . ?
F23 C33 C32 121.0(3) . . ?
C34 C33 C32 119.2(3) . . ?
C44A C43A C48A 113.2(9) . . ?
C44A C43A B1 126.7(8) . . ?
C48A C43A B1 120.0(9) . . ?
C43A C44A F32A 118.1(10) . . ?
C43A C44A C45A 125.8(9) . . ?
F32A C44A C45A 116.1(11) . . ?
F33A C45A C46A 122.1(9) . . ?
F33A C45A C44A 120.8(10) . . ?
C46A C45A C44A 117.2(8) . . ?
C45A C46A F34A 118.5(10) . . ?
C45A C46A C47A 121.4(8) . . ?
F34A C46A C47A 120.0(10) . . ?
F35A C47A C46A 119.8(8) . . ?
F35A C47A C48A 122.6(9) . . ?
C46A C47A C48A 117.5(9) . . ?
F36A C48A C47A 114.3(11) . . ?
F36A C48A C43A 121.0(11) . . ?
C47A C48A C43A 124.7(10) . . ?
C44B C43B C48B 111.9(10) . . ?
C44B C43B B1 127.9(9) . . ?
C48B C43B B1 120.1(9) . . ?
F32B C44B C45B 112.0(12) . . ?
F32B C44B C43B 121.8(12) . . ?
C45B C44B C43B 126.1(10) . . ?
F33B C45B C44B 123.4(9) . . ?
F33B C45B C46B 119.6(8) . . ?
C44B C45B C46B 117.0(9) . . ?
C47B C46B F34B 120.2(10) . . ?
C47B C46B C45B 121.5(8) . . ?
F34B C46B C45B 118.3(10) . . ?
F35B C47B C46B 120.6(9) . . ?
F35B C47B C48B 122.7(10) . . ?
C46B C47B C48B 116.6(8) . . ?
F36B C48B C47B 114.8(11) . . ?
F36B C48B C43B 118.4(10) . . ?
C47B C48B C43B 126.7(10) . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_jl012_0m
_database_code_depnum_ccdc_archive 'CCDC 1500267'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H3 B F37 O P'
_chemical_formula_weight         1340.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.2541(16)
_cell_length_b                   13.655(2)
_cell_length_c                   18.222(3)
_cell_angle_alpha                109.009(11)
_cell_angle_beta                 106.190(10)
_cell_angle_gamma                90.783(11)
_cell_volume                     2301.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3176
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      21.57

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9280
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39494
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_sigmaI/netI    0.1431
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         27.63
_reflns_number_total             10542
_reflns_number_gt                4655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0985P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10542
_refine_ls_number_parameters     786
_refine_ls_number_restraints     659
_refine_ls_R_factor_all          0.1835
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.2051
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.933
_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 0.19261(12) 0.22376(9) 0.24526(7) 0.0267(3) Uani 1 1 d U A .
F1 F 0.0617(3) 0.04765(19) 0.10190(16) 0.0393(7) Uani 1 1 d U . .
F3 F 0.4437(3) -0.0734(2) 0.02394(18) 0.0521(8) Uani 1 1 d U . .
F8 F -0.0725(3) 0.0324(3) 0.42206(19) 0.0617(9) Uani 1 1 d U . .
F10 F 0.0253(3) 0.3176(2) 0.35015(17) 0.0440(7) Uani 1 1 d U . .
F2 F 0.1706(3) -0.0895(2) -0.00326(17) 0.0517(8) Uani 1 1 d U . .
F4 F 0.6072(3) 0.0838(2) 0.1511(2) 0.0572(9) Uani 1 1 d U . .
F5 F 0.5041(3) 0.2203(2) 0.25482(19) 0.0478(8) Uani 1 1 d U . .
F15 F 0.2613(3) 0.3652(2) 0.17067(18) 0.0544(8) Uani 1 1 d U . .
F11 F -0.1284(3) 0.1956(2) 0.18593(17) 0.0441(7) Uani 1 1 d U . .
F12 F -0.2876(3) 0.2915(3) 0.09467(19) 0.0667(10) Uani 1 1 d U . .
F6 F 0.1893(3) -0.00451(19) 0.24575(17) 0.0373(7) Uani 1 1 d U . .
F7 F 0.0626(3) -0.0861(2) 0.32454(19) 0.0507(8) Uani 1 1 d U . .
F24 F 0.7709(3) 0.7971(2) -0.01093(17) 0.0495(8) Uani 1 1 d U . .
F34 F -0.0443(3) 0.6978(3) 0.1663(3) 0.0854(13) Uani 1 1 d U . .
F35 F 0.0656(3) 0.7661(3) 0.0694(2) 0.0650(9) Uani 1 1 d U . .
F36 F 0.3327(3) 0.7950(2) 0.09851(16) 0.0432(7) Uani 1 1 d U . .
F32 F 0.3952(3) 0.6933(2) 0.3292(2) 0.0570(9) Uani 1 1 d U . .
F33 F 0.1267(4) 0.6663(4) 0.2982(3) 0.1104(18) Uani 1 1 d U . .
F22 F 0.7540(3) 0.9398(2) 0.25573(16) 0.0425(7) Uani 1 1 d U . .
F23 F 0.8521(3) 0.9480(2) 0.13859(19) 0.0520(8) Uani 1 1 d U . .
F25 F 0.5877(3) 0.6330(2) -0.03863(17) 0.0567(8) Uani 1 1 d U . .
F26 F 0.4864(3) 0.6219(2) 0.07818(17) 0.0451(7) Uani 1 1 d U . .
F30 F 0.5105(4) 1.1388(2) 0.3731(2) 0.0826(12) Uani 1 1 d U . .
F29 F 0.6302(4) 1.1408(3) 0.5275(2) 0.0970(14) Uani 1 1 d U . .
F28 F 0.7011(4) 0.9598(4) 0.54933(19) 0.0900(13) Uani 1 1 d U . .
F27 F 0.6709(3) 0.7867(3) 0.42590(19) 0.0656(10) Uani 1 1 d U . .
F31 F 0.4797(3) 0.96558(19) 0.24628(16) 0.0398(7) Uani 1 1 d U . .
C1 C 0.2778(4) 0.1391(3) 0.1813(3) 0.0248(10) Uani 1 1 d U . .
C6 C 0.4184(5) 0.1475(4) 0.1920(3) 0.0311(11) Uani 1 1 d U . .
C5 C 0.4727(5) 0.0772(4) 0.1383(3) 0.0358(12) Uani 1 1 d U . .
C4 C 0.3908(5) -0.0028(4) 0.0738(3) 0.0355(12) Uani 1 1 d U . .
C10 C -0.0155(5) 0.0730(4) 0.3801(3) 0.0407(13) Uani 1 1 d U . .
C11 C -0.0262(5) 0.1754(4) 0.3868(3) 0.0404(13) Uani 1 1 d U . .
F9 F -0.0939(3) 0.2342(3) 0.4336(2) 0.0649(9) Uani 1 1 d U . .
C12 C 0.0378(5) 0.2173(4) 0.3449(3) 0.0342(12) Uani 1 1 d U . .
C7 C 0.1109(4) 0.1595(3) 0.2942(3) 0.0274(10) Uani 1 1 d U . .
C3 C 0.2512(5) -0.0115(3) 0.0606(3) 0.0313(11) Uani 1 1 d U . .
C2 C 0.1971(5) 0.0588(3) 0.1138(3) 0.0280(10) Uani 1 1 d U . .
C13 C 0.0725(5) 0.2815(3) 0.1848(3) 0.0314(11) Uani 1 1 d U . .
C18 C 0.1265(6) 0.3498(4) 0.1543(3) 0.0419(13) Uani 1 1 d U . .
C17 C 0.0447(7) 0.3985(4) 0.1077(3) 0.0531(16) Uani 1 1 d U . .
F14 F 0.0996(4) 0.4616(3) 0.0789(2) 0.0841(13) Uani 1 1 d U . .
C16 C -0.0937(8) 0.3804(4) 0.0887(3) 0.0553(17) Uani 1 1 d U . .
F13 F -0.1756(4) 0.4262(3) 0.0427(2) 0.0851(13) Uani 1 1 d U . .
C15 C -0.1525(6) 0.3129(4) 0.1151(3) 0.0476(15) Uani 1 1 d U . .
C14 C -0.0691(5) 0.2631(4) 0.1634(3) 0.0354(12) Uani 1 1 d U . .
C8 C 0.1184(5) 0.0559(3) 0.2902(3) 0.0286(11) Uani 1 1 d U . .
C9 C 0.0538(5) 0.0129(4) 0.3308(3) 0.0356(12) Uani 1 1 d U . .
C31 C 0.6109(4) 0.7810(3) 0.1736(3) 0.0268(10) Uani 1 1 d U B .
C32 C 0.7057(5) 0.8605(3) 0.1833(3) 0.0310(11) Uani 1 1 d U . .
C33 C 0.7589(5) 0.8672(4) 0.1233(3) 0.0331(11) Uani 1 1 d U . .
C34 C 0.7198(5) 0.7911(4) 0.0489(3) 0.0333(12) Uani 1 1 d U . .
C46 C 0.0927(5) 0.7130(4) 0.1824(4) 0.0544(16) Uani 1 1 d U . .
C47 C 0.1481(5) 0.7459(4) 0.1336(3) 0.0434(13) Uani 1 1 d U . .
C48 C 0.2894(5) 0.7606(3) 0.1505(3) 0.0341(12) Uani 1 1 d U . .
C43 C 0.3813(5) 0.7426(3) 0.2151(3) 0.0291(11) Uani 1 1 d U B .
C44 C 0.3166(5) 0.7114(4) 0.2626(3) 0.0414(13) Uani 1 1 d U . .
C45 C 0.1782(6) 0.6965(4) 0.2477(4) 0.0576(17) Uani 1 1 d U . .
C35 C 0.6262(5) 0.7084(4) 0.0346(3) 0.0335(11) Uani 1 1 d U . .
C36 C 0.5775(5) 0.7051(3) 0.0968(3) 0.0304(11) Uani 1 1 d U . .
C37 C 0.5804(5) 0.8663(4) 0.3271(3) 0.0318(11) Uani 1 1 d U B .
C42 C 0.5407(5) 0.9601(4) 0.3216(3) 0.0341(11) Uani 1 1 d U . .
C41 C 0.5555(6) 1.0510(4) 0.3856(4) 0.0504(15) Uani 1 1 d U . .
C39 C 0.6514(6) 0.9620(6) 0.4741(3) 0.0596(18) Uani 1 1 d U . .
C38 C 0.6346(5) 0.8728(5) 0.4071(3) 0.0450(14) Uani 1 1 d U . .
O1 O 0.3114(3) 0.3072(2) 0.30897(18) 0.0341(8) Uani 1 1 d U . .
B1 B 0.5489(5) 0.7633(4) 0.2434(3) 0.0279(12) Uani 1 1 d U . .
C40 C 0.6142(6) 1.0521(6) 0.4636(4) 0.0619(17) Uani 1 1 d U . .
C19A C 0.315(2) 0.3821(10) 0.3818(9) 0.036(3) Uani 0.413(8) 1 d PGU A 1
C20A C 0.345(2) 0.3669(8) 0.4563(11) 0.040(10) Uani 0.413(8) 1 d PGU A 1
C21A C 0.3475(16) 0.4493(10) 0.5260(9) 0.036(3) Uani 0.413(8) 1 d PGU A 1
H3A H 0.3678 0.4389 0.5769 0.043 Uiso 0.413(8) 1 calc PR A 1
C22A C 0.3203(14) 0.5469(8) 0.5213(7) 0.036(3) Uani 0.413(8) 1 d PGU A 1
C23A C 0.2906(14) 0.5621(9) 0.4468(7) 0.036(3) Uani 0.413(8) 1 d PGU A 1
H17A H 0.2720 0.6287 0.4436 0.043 Uiso 0.413(8) 1 calc PR A 1
C24A C 0.2881(17) 0.4796(12) 0.3771(7) 0.036(3) Uani 0.413(8) 1 d PGU A 1
H99A H 0.2678 0.4900 0.3262 0.043 Uiso 0.413(8) 1 calc PR A 1
F16A F 0.321(4) 0.619(3) 0.593(2) 0.111(12) Uani 0.413(8) 1 d PU A 1
F37A F 0.3716(8) 0.2739(6) 0.4492(5) 0.052(3) Uani 0.413(8) 1 d PU A 1
C19B C 0.3048(18) 0.3857(10) 0.3842(9) 0.043(2) Uani 0.587(8) 1 d PU A 2
C20B C 0.3521(19) 0.3575(15) 0.4526(10) 0.044(7) Uani 0.587(8) 1 d PU A 2
H5B H 0.3767 0.2892 0.4471 0.052 Uiso 0.587(8) 1 calc PR A 2
C21B C 0.3637(14) 0.4289(9) 0.5295(8) 0.043(2) Uani 0.587(8) 1 d PU A 2
H3B H 0.3944 0.4118 0.5776 0.051 Uiso 0.587(8) 1 calc PR A 2
C22B C 0.3274(14) 0.5258(9) 0.5308(7) 0.043(2) Uani 0.587(8) 1 d PU A 2
C23B C 0.2794(13) 0.5591(9) 0.4646(7) 0.043(2) Uani 0.587(8) 1 d PU A 2
H17B H 0.2559 0.6276 0.4701 0.051 Uiso 0.587(8) 1 calc PR A 2
C24B C 0.2686(14) 0.4836(10) 0.3898(7) 0.043(2) Uani 0.587(8) 1 d PU A 2
F16B F 0.340(2) 0.6063(13) 0.5995(13) 0.056(3) Uani 0.587(8) 1 d PU A 2
F37B F 0.2393(7) 0.4942(4) 0.3160(3) 0.070(2) Uani 0.587(8) 1 d PU A 2
C25A C 0.6285(15) 0.6681(11) 0.2616(11) 0.049(3) Uani 0.411(10) 1 d PGDU B 1
C26A C 0.5749(11) 0.5641(12) 0.2344(10) 0.049(3) Uani 0.411(10) 1 d PGDU B 1
C27A C 0.6576(13) 0.4906(9) 0.2533(8) 0.049(3) Uani 0.411(10) 1 d PGDU B 1
C28A C 0.7939(13) 0.5210(9) 0.2994(8) 0.049(3) Uani 0.411(10) 1 d PGDU B 1
C29A C 0.8474(11) 0.6250(10) 0.3266(8) 0.049(3) Uani 0.411(10) 1 d PGDU B 1
C30A C 0.7647(15) 0.6986(8) 0.3077(10) 0.049(3) Uani 0.411(10) 1 d PGDU B 1
F17A F 0.4392(15) 0.5330(11) 0.1929(8) 0.058(2) Uani 0.411(10) 1 d PDU B 1
F18A F 0.5968(12) 0.3927(7) 0.2260(6) 0.058(2) Uani 0.411(10) 1 d PDU B 1
F19A F 0.8637(12) 0.4413(8) 0.3136(6) 0.058(2) Uani 0.411(10) 1 d PDU B 1
F20A F 0.9778(10) 0.6453(9) 0.3753(6) 0.058(2) Uani 0.411(10) 1 d PDU B 1
F21A F 0.838(3) 0.7905(18) 0.3399(15) 0.059(6) Uani 0.411(10) 1 d PDU B 1
C25B C 0.6195(8) 0.6541(6) 0.2553(7) 0.0359(14) Uani 0.589(10) 1 d PGDU B 2
C26B C 0.5420(6) 0.5572(7) 0.2229(6) 0.0359(14) Uani 0.589(10) 1 d PGDU B 2
C27B C 0.6030(7) 0.4697(5) 0.2317(5) 0.0359(14) Uani 0.589(10) 1 d PGDU B 2
C28B C 0.7414(7) 0.4791(5) 0.2727(5) 0.0359(14) Uani 0.589(10) 1 d PGDU B 2
C29B C 0.8189(6) 0.5760(6) 0.3051(5) 0.0359(14) Uani 0.589(10) 1 d PGDU B 2
C30B C 0.7580(8) 0.6635(5) 0.2963(6) 0.0359(14) Uani 0.589(10) 1 d PGDU B 2
F17B F 0.4138(8) 0.5389(7) 0.1806(6) 0.0490(13) Uani 0.589(10) 1 d PDU B 2
F18B F 0.5300(7) 0.3735(4) 0.1994(4) 0.0490(13) Uani 0.589(10) 1 d PDU B 2
F19B F 0.8002(7) 0.3925(5) 0.2822(4) 0.0490(13) Uani 0.589(10) 1 d PDU B 2
F20B F 0.9502(5) 0.5856(6) 0.3486(4) 0.0490(13) Uani 0.589(10) 1 d PDU B 2
F21B F 0.8321(18) 0.7539(12) 0.3215(9) 0.043(3) Uani 0.589(10) 1 d PDU B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.563(3) . ?
P1 C1 1.782(4) . ?
P1 C7 1.782(5) . ?
P1 C13 1.785(4) . ?
F1 C2 1.343(5) . ?
F3 C4 1.330(5) . ?
F8 C10 1.323(5) . ?
F10 C12 1.351(5) . ?
F2 C3 1.343(5) . ?
F4 C5 1.330(5) . ?
F5 C6 1.321(5) . ?
F15 C18 1.329(6) . ?
F11 C14 1.325(6) . ?
F12 C15 1.332(6) . ?
F6 C8 1.333(5) . ?
F7 C9 1.326(5) . ?
F24 C34 1.359(5) . ?
F34 C46 1.351(6) . ?
F35 C47 1.351(6) . ?
F36 C48 1.355(5) . ?
F32 C44 1.357(6) . ?
F33 C45 1.343(6) . ?
F22 C32 1.360(5) . ?
F23 C33 1.353(5) . ?
F25 C35 1.341(5) . ?
F26 C36 1.350(5) . ?
F30 C41 1.355(6) . ?
F29 C40 1.350(7) . ?
F28 C39 1.333(6) . ?
F27 C38 1.356(6) . ?
F31 C42 1.367(5) . ?
C1 C2 1.389(6) . ?
C1 C6 1.398(6) . ?
C6 C5 1.376(7) . ?
C5 C4 1.367(7) . ?
C4 C3 1.380(7) . ?
C10 C9 1.370(7) . ?
C10 C11 1.372(7) . ?
C11 F9 1.324(5) . ?
C11 C12 1.377(7) . ?
C12 C7 1.401(6) . ?
C7 C8 1.397(6) . ?
C3 C2 1.370(6) . ?
C13 C14 1.391(7) . ?
C13 C18 1.408(7) . ?
C18 C17 1.361(7) . ?
C17 F14 1.334(7) . ?
C17 C16 1.362(9) . ?
C16 F13 1.328(6) . ?
C16 C15 1.370(8) . ?
C15 C14 1.399(7) . ?
C8 C9 1.370(6) . ?
C31 C32 1.380(6) . ?
C31 C36 1.389(6) . ?
C31 B1 1.652(7) . ?
C32 C33 1.378(6) . ?
C33 C34 1.358(7) . ?
C34 C35 1.379(7) . ?
C46 C45 1.354(8) . ?
C46 C47 1.360(8) . ?
C47 C48 1.391(7) . ?
C48 C43 1.382(6) . ?
C43 C44 1.387(6) . ?
C43 B1 1.642(7) . ?
C44 C45 1.368(7) . ?
C35 C36 1.372(6) . ?
C37 C42 1.376(6) . ?
C37 C38 1.381(7) . ?
C37 B1 1.651(7) . ?
C42 C41 1.371(7) . ?
C41 C40 1.375(8) . ?
C39 C40 1.349(9) . ?
C39 C38 1.382(8) . ?
O1 C19A 1.376(10) . ?
O1 C19B 1.459(11) . ?
B1 C25A 1.619(8) . ?
B1 C25B 1.716(6) . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A F37A 1.275(12) . ?
C20A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A H3A 0.9500 . ?
C22A F16A 1.36(4) . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A H17A 0.9500 . ?
C24A H99A 0.9500 . ?
C19B C24B 1.372(12) . ?
C19B C20B 1.385(14) . ?
C20B C21B 1.394(15) . ?
C20B H5B 0.9500 . ?
C21B C22B 1.374(12) . ?
C21B H3B 0.9500 . ?
C22B F16B 1.34(2) . ?
C22B C23B 1.391(12) . ?
C23B C24B 1.389(12) . ?
C23B H17B 0.9500 . ?
C24B F37B 1.349(12) . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A F17A 1.370(19) . ?
C26A C27A 1.3900 . ?
C27A F18A 1.340(14) . ?
C27A C28A 1.3900 . ?
C28A F19A 1.367(9) . ?
C28A C29A 1.3900 . ?
C29A F20A 1.349(13) . ?
C29A C30A 1.3900 . ?
C30A F21A 1.32(3) . ?
C25B C26B 1.3900 . ?
C25B C30B 1.3900 . ?
C26B F17B 1.299(11) . ?
C26B C27B 1.3900 . ?
C27B F18B 1.363(9) . ?
C27B C28B 1.3900 . ?
C28B F19B 1.374(6) . ?
C28B C29B 1.3900 . ?
C29B F20B 1.339(8) . ?
C29B C30B 1.3900 . ?
C30B F21B 1.312(18) . ?

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
O1 P1 C1 102.8(2) . . ?
O1 P1 C7 110.78(19) . . ?
C1 P1 C7 113.15(19) . . ?
O1 P1 C13 110.81(19) . . ?
C1 P1 C13 107.9(2) . . ?
C7 P1 C13 111.1(2) . . ?
C2 C1 C6 117.0(4) . . ?
C2 C1 P1 117.1(3) . . ?
C6 C1 P1 125.9(4) . . ?
F5 C6 C5 117.7(4) . . ?
F5 C6 C1 121.6(4) . . ?
C5 C6 C1 120.6(5) . . ?
F4 C5 C4 119.1(5) . . ?
F4 C5 C6 119.9(5) . . ?
C4 C5 C6 120.9(5) . . ?
F3 C4 C5 121.0(5) . . ?
F3 C4 C3 119.3(5) . . ?
C5 C4 C3 119.7(4) . . ?
F8 C10 C9 119.9(5) . . ?
F8 C10 C11 119.4(5) . . ?
C9 C10 C11 120.7(5) . . ?
F9 C11 C10 121.5(5) . . ?
F9 C11 C12 120.0(5) . . ?
C10 C11 C12 118.5(4) . . ?
F10 C12 C11 118.7(4) . . ?
F10 C12 C7 118.3(4) . . ?
C11 C12 C7 123.0(4) . . ?
C8 C7 C12 115.7(4) . . ?
C8 C7 P1 125.6(3) . . ?
C12 C7 P1 118.6(3) . . ?
F2 C3 C2 120.9(4) . . ?
F2 C3 C4 119.7(4) . . ?
C2 C3 C4 119.3(5) . . ?
F1 C2 C3 118.9(4) . . ?
F1 C2 C1 118.7(4) . . ?
C3 C2 C1 122.4(4) . . ?
C14 C13 C18 117.1(4) . . ?
C14 C13 P1 126.0(4) . . ?
C18 C13 P1 116.8(4) . . ?
F15 C18 C17 119.6(5) . . ?
F15 C18 C13 118.5(4) . . ?
C17 C18 C13 121.9(6) . . ?
F14 C17 C18 120.2(6) . . ?
F14 C17 C16 120.1(5) . . ?
C18 C17 C16 119.7(6) . . ?
F13 C16 C17 120.8(6) . . ?
F13 C16 C15 118.0(6) . . ?
C17 C16 C15 121.1(5) . . ?
F12 C15 C16 121.9(5) . . ?
F12 C15 C14 118.6(5) . . ?
C16 C15 C14 119.5(6) . . ?
F11 C14 C13 121.0(4) . . ?
F11 C14 C15 118.4(5) . . ?
C13 C14 C15 120.5(5) . . ?
F6 C8 C9 117.9(4) . . ?
F6 C8 C7 120.3(4) . . ?
C9 C8 C7 121.9(4) . . ?
F7 C9 C8 119.8(4) . . ?
F7 C9 C10 120.0(4) . . ?
C8 C9 C10 120.1(4) . . ?
C32 C31 C36 112.6(4) . . ?
C32 C31 B1 127.6(4) . . ?
C36 C31 B1 119.5(4) . . ?
F22 C32 C33 114.8(4) . . ?
F22 C32 C31 120.7(4) . . ?
C33 C32 C31 124.5(4) . . ?
F23 C33 C34 119.8(4) . . ?
F23 C33 C32 120.3(4) . . ?
C34 C33 C32 119.8(4) . . ?
C33 C34 F24 120.4(4) . . ?
C33 C34 C35 119.2(4) . . ?
F24 C34 C35 120.4(4) . . ?
F34 C46 C45 120.9(5) . . ?
F34 C46 C47 120.7(6) . . ?
C45 C46 C47 118.4(5) . . ?
F35 C47 C46 119.8(5) . . ?
F35 C47 C48 120.0(5) . . ?
C46 C47 C48 120.2(5) . . ?
F36 C48 C43 121.2(4) . . ?
F36 C48 C47 114.9(4) . . ?
C43 C48 C47 123.9(5) . . ?
C48 C43 C44 112.2(4) . . ?
C48 C43 B1 127.9(4) . . ?
C44 C43 B1 119.7(4) . . ?
F32 C44 C45 116.4(4) . . ?
F32 C44 C43 118.3(4) . . ?
C45 C44 C43 125.3(5) . . ?
F33 C45 C46 119.9(5) . . ?
F33 C45 C44 120.2(6) . . ?
C46 C45 C44 120.0(5) . . ?
F25 C35 C36 122.0(4) . . ?
F25 C35 C34 119.3(4) . . ?
C36 C35 C34 118.6(4) . . ?
F26 C36 C35 115.2(4) . . ?
F26 C36 C31 119.5(4) . . ?
C35 C36 C31 125.2(4) . . ?
C42 C37 C38 111.4(5) . . ?
C42 C37 B1 119.3(4) . . ?
C38 C37 B1 129.1(4) . . ?
F31 C42 C41 115.5(4) . . ?
F31 C42 C37 118.6(4) . . ?
C41 C42 C37 125.9(5) . . ?
F30 C41 C42 120.9(5) . . ?
F30 C41 C40 119.8(5) . . ?
C42 C41 C40 119.2(5) . . ?
F28 C39 C40 119.3(6) . . ?
F28 C39 C38 120.9(6) . . ?
C40 C39 C38 119.9(5) . . ?
F27 C38 C37 120.6(5) . . ?
F27 C38 C39 114.1(5) . . ?
C37 C38 C39 125.2(5) . . ?
C19A O1 C19B 4.1(15) . . ?
C19A O1 P1 130.4(9) . . ?
C19B O1 P1 126.5(7) . . ?
C25A B1 C43 115.5(7) . . ?
C25A B1 C37 110.8(7) . . ?
C43 B1 C37 101.7(3) . . ?
C25A B1 C31 101.7(7) . . ?
C43 B1 C31 113.7(4) . . ?
C37 B1 C31 113.8(4) . . ?
C25A B1 C25B 5.8(10) . . ?
C43 B1 C25B 110.6(4) . . ?
C37 B1 C25B 115.7(5) . . ?
C31 B1 C25B 101.8(5) . . ?
C39 C40 F29 121.4(6) . . ?
C39 C40 C41 118.3(6) . . ?
F29 C40 C41 120.2(6) . . ?
O1 C19A C20A 125.4(12) . . ?
O1 C19A C24A 114.6(12) . . ?
C20A C19A C24A 120.0 . . ?
F37A C20A C19A 111.1(12) . . ?
F37A C20A C21A 128.9(12) . . ?
C19A C20A C21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H3A 120.0 . . ?
C20A C21A H3A 120.0 . . ?
F16A C22A C23A 126.1(17) . . ?
F16A C22A C21A 113.8(17) . . ?
C23A C22A C21A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H17A 120.0 . . ?
C22A C23A H17A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H99A 120.0 . . ?
C19A C24A H99A 120.0 . . ?
C24B C19B C20B 121.5(10) . . ?
C24B C19B O1 123.8(11) . . ?
C20B C19B O1 114.3(12) . . ?
C19B C20B C21B 120.2(14) . . ?
C19B C20B H5B 119.9 . . ?
C21B C20B H5B 119.9 . . ?
C22B C21B C20B 115.2(11) . . ?
C22B C21B H3B 122.4 . . ?
C20B C21B H3B 122.4 . . ?
F16B C22B C21B 123.6(12) . . ?
F16B C22B C23B 108.9(13) . . ?
C21B C22B C23B 127.4(9) . . ?
C24B C23B C22B 114.3(8) . . ?
C24B C23B H17B 122.8 . . ?
C22B C23B H17B 122.8 . . ?
F37B C24B C19B 109.7(10) . . ?
F37B C24B C23B 128.7(10) . . ?
C19B C24B C23B 121.2(8) . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A B1 126.7(10) . . ?
C30A C25A B1 113.3(10) . . ?
F17A C26A C27A 118.7(11) . . ?
F17A C26A C25A 121.2(11) . . ?
C27A C26A C25A 120.0 . . ?
F18A C27A C26A 115.9(9) . . ?
F18A C27A C28A 124.1(9) . . ?
C26A C27A C28A 120.0 . . ?
F19A C28A C29A 125.9(9) . . ?
F19A C28A C27A 114.1(9) . . ?
C29A C28A C27A 120.0 . . ?
F20A C29A C28A 114.1(9) . . ?
F20A C29A C30A 125.8(9) . . ?
C28A C29A C30A 120.0 . . ?
F21A C30A C29A 108.7(16) . . ?
F21A C30A C25A 131.3(16) . . ?
C29A C30A C25A 120.0 . . ?
C26B C25B C30B 120.0 . . ?
C26B C25B B1 121.4(6) . . ?
C30B C25B B1 118.6(6) . . ?
F17B C26B C27B 114.9(7) . . ?
F17B C26B C25B 125.0(7) . . ?
C27B C26B C25B 120.0 . . ?
F18B C27B C26B 121.2(5) . . ?
F18B C27B C28B 118.8(5) . . ?
C26B C27B C28B 120.0 . . ?
F19B C28B C29B 120.5(5) . . ?
F19B C28B C27B 119.5(5) . . ?
C29B C28B C27B 120.0 . . ?
F20B C29B C28B 119.6(5) . . ?
F20B C29B C30B 120.3(5) . . ?
C28B C29B C30B 120.0 . . ?
F21B C30B C29B 120.4(9) . . ?
F21B C30B C25B 119.4(9) . . ?
C29B C30B C25B 120.0 . . ?

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
O1 P1 C1 C2 -175.7(3) . . . . ?
C7 P1 C1 C2 64.7(4) . . . . ?
C13 P1 C1 C2 -58.6(4) . . . . ?
O1 P1 C1 C6 2.9(4) . . . . ?
C7 P1 C1 C6 -116.7(4) . . . . ?
C13 P1 C1 C6 120.0(4) . . . . ?
C2 C1 C6 F5 -179.1(4) . . . . ?
P1 C1 C6 F5 2.3(6) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
P1 C1 C6 C5 -179.9(3) . . . . ?
F5 C6 C5 F4 0.5(6) . . . . ?
C1 C6 C5 F4 -177.4(4) . . . . ?
F5 C6 C5 C4 177.3(4) . . . . ?
C1 C6 C5 C4 -0.6(7) . . . . ?
F4 C5 C4 F3 -0.2(6) . . . . ?
C6 C5 C4 F3 -177.0(4) . . . . ?
F4 C5 C4 C3 179.0(4) . . . . ?
C6 C5 C4 C3 2.2(7) . . . . ?
F8 C10 C11 F9 -1.0(8) . . . . ?
C9 C10 C11 F9 179.3(5) . . . . ?
F8 C10 C11 C12 177.8(5) . . . . ?
C9 C10 C11 C12 -1.9(8) . . . . ?
F9 C11 C12 F10 -2.5(7) . . . . ?
C10 C11 C12 F10 178.7(4) . . . . ?
F9 C11 C12 C7 -179.8(4) . . . . ?
C10 C11 C12 C7 1.4(7) . . . . ?
F10 C12 C7 C8 -178.9(4) . . . . ?
C11 C12 C7 C8 -1.6(7) . . . . ?
F10 C12 C7 P1 4.2(6) . . . . ?
C11 C12 C7 P1 -178.5(4) . . . . ?
O1 P1 C7 C8 -110.0(4) . . . . ?
C1 P1 C7 C8 4.8(5) . . . . ?
C13 P1 C7 C8 126.4(4) . . . . ?
O1 P1 C7 C12 66.5(4) . . . . ?
C1 P1 C7 C12 -178.7(3) . . . . ?
C13 P1 C7 C12 -57.1(4) . . . . ?
F3 C4 C3 F2 -1.5(6) . . . . ?
C5 C4 C3 F2 179.4(4) . . . . ?
F3 C4 C3 C2 177.4(4) . . . . ?
C5 C4 C3 C2 -1.8(6) . . . . ?
F2 C3 C2 F1 1.0(6) . . . . ?
C4 C3 C2 F1 -177.8(4) . . . . ?
F2 C3 C2 C1 178.7(4) . . . . ?
C4 C3 C2 C1 -0.2(6) . . . . ?
C6 C1 C2 F1 179.3(3) . . . . ?
P1 C1 C2 F1 -1.9(5) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
P1 C1 C2 C3 -179.6(3) . . . . ?
O1 P1 C13 C14 -136.1(4) . . . . ?
C1 P1 C13 C14 112.0(4) . . . . ?
C7 P1 C13 C14 -12.6(5) . . . . ?
O1 P1 C13 C18 45.6(4) . . . . ?
C1 P1 C13 C18 -66.2(4) . . . . ?
C7 P1 C13 C18 169.2(4) . . . . ?
C14 C13 C18 F15 -177.0(4) . . . . ?
P1 C13 C18 F15 1.4(6) . . . . ?
C14 C13 C18 C17 1.8(7) . . . . ?
P1 C13 C18 C17 -179.8(4) . . . . ?
F15 C18 C17 F14 -0.2(8) . . . . ?
C13 C18 C17 F14 -179.0(5) . . . . ?
F15 C18 C17 C16 178.1(5) . . . . ?
C13 C18 C17 C16 -0.7(8) . . . . ?
F14 C17 C16 F13 -1.0(8) . . . . ?
C18 C17 C16 F13 -179.3(5) . . . . ?
F14 C17 C16 C15 177.5(5) . . . . ?
C18 C17 C16 C15 -0.8(8) . . . . ?
F13 C16 C15 F12 1.1(8) . . . . ?
C17 C16 C15 F12 -177.5(5) . . . . ?
F13 C16 C15 C14 179.7(4) . . . . ?
C17 C16 C15 C14 1.1(8) . . . . ?
C18 C13 C14 F11 176.4(4) . . . . ?
P1 C13 C14 F11 -1.8(7) . . . . ?
C18 C13 C14 C15 -1.4(7) . . . . ?
P1 C13 C14 C15 -179.6(3) . . . . ?
F12 C15 C14 F11 0.9(6) . . . . ?
C16 C15 C14 F11 -177.9(4) . . . . ?
F12 C15 C14 C13 178.7(4) . . . . ?
C16 C15 C14 C13 0.0(7) . . . . ?
C12 C7 C8 F6 -177.8(4) . . . . ?
P1 C7 C8 F6 -1.2(6) . . . . ?
C12 C7 C8 C9 2.4(7) . . . . ?
P1 C7 C8 C9 179.0(4) . . . . ?
F6 C8 C9 F7 -0.5(7) . . . . ?
C7 C8 C9 F7 179.3(4) . . . . ?
F6 C8 C9 C10 177.2(4) . . . . ?
C7 C8 C9 C10 -3.0(7) . . . . ?
F8 C10 C9 F7 0.7(7) . . . . ?
C11 C10 C9 F7 -179.6(4) . . . . ?
F8 C10 C9 C8 -177.0(4) . . . . ?
C11 C10 C9 C8 2.8(8) . . . . ?
C36 C31 C32 F22 -177.7(4) . . . . ?
B1 C31 C32 F22 -3.9(7) . . . . ?
C36 C31 C32 C33 2.3(6) . . . . ?
B1 C31 C32 C33 176.1(4) . . . . ?
F22 C32 C33 F23 0.2(6) . . . . ?
C31 C32 C33 F23 -179.7(4) . . . . ?
F22 C32 C33 C34 178.7(4) . . . . ?
C31 C32 C33 C34 -1.2(7) . . . . ?
F23 C33 C34 F24 -1.9(7) . . . . ?
C32 C33 C34 F24 179.6(4) . . . . ?
F23 C33 C34 C35 179.0(4) . . . . ?
C32 C33 C34 C35 0.5(7) . . . . ?
F34 C46 C47 F35 1.7(8) . . . . ?
C45 C46 C47 F35 -178.0(5) . . . . ?
F34 C46 C47 C48 -179.5(5) . . . . ?
C45 C46 C47 C48 0.8(8) . . . . ?
F35 C47 C48 F36 -0.2(6) . . . . ?
C46 C47 C48 F36 -179.0(4) . . . . ?
F35 C47 C48 C43 179.5(4) . . . . ?
C46 C47 C48 C43 0.7(8) . . . . ?
F36 C48 C43 C44 177.8(4) . . . . ?
C47 C48 C43 C44 -1.9(7) . . . . ?
F36 C48 C43 B1 3.3(7) . . . . ?
C47 C48 C43 B1 -176.4(4) . . . . ?
C48 C43 C44 F32 -178.6(4) . . . . ?
B1 C43 C44 F32 -3.6(6) . . . . ?
C48 C43 C44 C45 1.8(7) . . . . ?
B1 C43 C44 C45 176.8(5) . . . . ?
F34 C46 C45 F33 -1.3(9) . . . . ?
C47 C46 C45 F33 178.5(5) . . . . ?
F34 C46 C45 C44 179.4(5) . . . . ?
C47 C46 C45 C44 -0.9(9) . . . . ?
F32 C44 C45 F33 0.6(8) . . . . ?
C43 C44 C45 F33 -179.8(5) . . . . ?
F32 C44 C45 C46 179.9(5) . . . . ?
C43 C44 C45 C46 -0.5(9) . . . . ?
C33 C34 C35 F25 -179.8(4) . . . . ?
F24 C34 C35 F25 1.1(7) . . . . ?
C33 C34 C35 C36 -1.2(7) . . . . ?
F24 C34 C35 C36 179.7(4) . . . . ?
F25 C35 C36 F26 -1.4(6) . . . . ?
C34 C35 C36 F26 -180.0(4) . . . . ?
F25 C35 C36 C31 -178.8(4) . . . . ?
C34 C35 C36 C31 2.6(7) . . . . ?
C32 C31 C36 F26 179.7(4) . . . . ?
B1 C31 C36 F26 5.3(6) . . . . ?
C32 C31 C36 C35 -3.0(6) . . . . ?
B1 C31 C36 C35 -177.4(4) . . . . ?
C38 C37 C42 F31 -177.4(4) . . . . ?
B1 C37 C42 F31 -1.9(6) . . . . ?
C38 C37 C42 C41 2.2(7) . . . . ?
B1 C37 C42 C41 177.6(5) . . . . ?
F31 C42 C41 F30 0.6(7) . . . . ?
C37 C42 C41 F30 -178.9(5) . . . . ?
F31 C42 C41 C40 179.1(5) . . . . ?
C37 C42 C41 C40 -0.4(8) . . . . ?
C42 C37 C38 F27 175.3(4) . . . . ?
B1 C37 C38 F27 0.4(8) . . . . ?
C42 C37 C38 C39 -1.8(7) . . . . ?
B1 C37 C38 C39 -176.6(5) . . . . ?
F28 C39 C38 F27 0.8(7) . . . . ?
C40 C39 C38 F27 -177.6(5) . . . . ?
F28 C39 C38 C37 178.0(5) . . . . ?
C40 C39 C38 C37 -0.4(9) . . . . ?
C1 P1 O1 C19A -167.1(11) . . . . ?
C7 P1 O1 C19A -46.0(11) . . . . ?
C13 P1 O1 C19A 77.8(11) . . . . ?
C1 P1 O1 C19B -168.7(8) . . . . ?
C7 P1 O1 C19B -47.6(8) . . . . ?
C13 P1 O1 C19B 76.2(8) . . . . ?
C48 C43 B1 C25A -132.4(8) . . . . ?
C44 C43 B1 C25A 53.4(9) . . . . ?
C48 C43 B1 C37 107.5(5) . . . . ?
C44 C43 B1 C37 -66.7(5) . . . . ?
C48 C43 B1 C31 -15.3(6) . . . . ?
C44 C43 B1 C31 170.5(4) . . . . ?
C48 C43 B1 C25B -129.1(6) . . . . ?
C44 C43 B1 C25B 56.7(7) . . . . ?
C42 C37 B1 C25A 169.3(7) . . . . ?
C38 C37 B1 C25A -16.2(9) . . . . ?
C42 C37 B1 C43 -67.3(5) . . . . ?
C38 C37 B1 C43 107.2(5) . . . . ?
C42 C37 B1 C31 55.4(5) . . . . ?
C38 C37 B1 C31 -130.1(5) . . . . ?
C42 C37 B1 C25B 172.8(5) . . . . ?
C38 C37 B1 C25B -12.6(7) . . . . ?
C32 C31 B1 C25A -105.0(8) . . . . ?
C36 C31 B1 C25A 68.4(8) . . . . ?
C32 C31 B1 C43 130.1(5) . . . . ?
C36 C31 B1 C43 -56.4(5) . . . . ?
C32 C31 B1 C37 14.3(6) . . . . ?
C36 C31 B1 C37 -172.3(4) . . . . ?
C32 C31 B1 C25B -110.9(6) . . . . ?
C36 C31 B1 C25B 62.5(6) . . . . ?
F28 C39 C40 F29 2.0(9) . . . . ?
C38 C39 C40 F29 -179.5(5) . . . . ?
F28 C39 C40 C41 -176.1(5) . . . . ?
C38 C39 C40 C41 2.3(9) . . . . ?
F30 C41 C40 C39 176.6(5) . . . . ?
C42 C41 C40 C39 -2.0(9) . . . . ?
F30 C41 C40 F29 -1.6(9) . . . . ?
C42 C41 C40 F29 179.8(5) . . . . ?
C19B O1 C19A C20A 105(19) . . . . ?
P1 O1 C19A C20A 86.1(13) . . . . ?
C19B O1 C19A C24A -76(19) . . . . ?
P1 O1 C19A C24A -94.7(11) . . . . ?
O1 C19A C20A F37A 1.4(13) . . . . ?
C24A C19A C20A F37A -177.7(15) . . . . ?
O1 C19A C20A C21A 179.2(17) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
F37A C20A C21A C22A 177.3(18) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A F16A 178(2) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
F16A C22A C23A C24A -177(2) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
O1 C19A C24A C23A -179.2(15) . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C19A O1 C19B C24B 107(19) . . . . ?
P1 O1 C19B C24B -90.2(13) . . . . ?
C19A O1 C19B C20B -66(19) . . . . ?
P1 O1 C19B C20B 96.2(11) . . . . ?
C24B C19B C20B C21B 0.1(16) . . . . ?
O1 C19B C20B C21B 173.9(14) . . . . ?
C19B C20B C21B C22B -0.9(15) . . . . ?
C20B C21B C22B F16B -175.7(16) . . . . ?
C20B C21B C22B C23B 1.0(15) . . . . ?
F16B C22B C23B C24B 176.9(13) . . . . ?
C21B C22B C23B C24B -0.1(14) . . . . ?
C20B C19B C24B F37B 173.9(12) . . . . ?
O1 C19B C24B F37B 0.7(15) . . . . ?
C20B C19B C24B C23B 0.8(15) . . . . ?
O1 C19B C24B C23B -172.4(13) . . . . ?
C22B C23B C24B F37B -172.5(12) . . . . ?
C22B C23B C24B C19B -0.8(13) . . . . ?
C43 B1 C25A C26A 20.0(12) . . . . ?
C37 B1 C25A C26A 135.0(8) . . . . ?
C31 B1 C25A C26A -103.6(9) . . . . ?
C25B B1 C25A C26A -12(9) . . . . ?
C43 B1 C25A C30A -161.7(6) . . . . ?
C37 B1 C25A C30A -46.8(9) . . . . ?
C31 B1 C25A C30A 74.6(8) . . . . ?
C25B B1 C25A C30A 166(10) . . . . ?
C30A C25A C26A F17A 176.2(14) . . . . ?
B1 C25A C26A F17A -5.7(12) . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
B1 C25A C26A C27A 178.1(14) . . . . ?
F17A C26A C27A F18A 2.4(11) . . . . ?
C25A C26A C27A F18A 178.7(11) . . . . ?
F17A C26A C27A C28A -176.3(13) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
F18A C27A C28A F19A 1.4(11) . . . . ?
C26A C27A C28A F19A -180.0(10) . . . . ?
F18A C27A C28A C29A -178.6(11) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
F19A C28A C29A F20A -4.4(11) . . . . ?
C27A C28A C29A F20A 175.6(10) . . . . ?
F19A C28A C29A C30A 180.0(11) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
F20A C29A C30A F21A 5.0(14) . . . . ?
C28A C29A C30A F21A -180.0(14) . . . . ?
F20A C29A C30A C25A -175.1(11) . . . . ?
C28A C29A C30A C25A 0.0 . . . . ?
C26A C25A C30A F21A 180.0(18) . . . . ?
B1 C25A C30A F21A 1.6(16) . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
B1 C25A C30A C29A -178.4(12) . . . . ?
C25A B1 C25B C26B 166(10) . . . . ?
C43 B1 C25B C26B 16.2(7) . . . . ?
C37 B1 C25B C26B 131.1(5) . . . . ?
C31 B1 C25B C26B -105.0(5) . . . . ?
C25A B1 C25B C30B -16(9) . . . . ?
C43 B1 C25B C30B -165.5(4) . . . . ?
C37 B1 C25B C30B -50.6(7) . . . . ?
C31 B1 C25B C30B 73.3(6) . . . . ?
C30B C25B C26B F17B -176.9(10) . . . . ?
B1 C25B C26B F17B 1.4(8) . . . . ?
C30B C25B C26B C27B 0.0 . . . . ?
B1 C25B C26B C27B 178.3(8) . . . . ?
F17B C26B C27B F18B -1.7(7) . . . . ?
C25B C26B C27B F18B -178.8(7) . . . . ?
F17B C26B C27B C28B 177.2(9) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
F18B C27B C28B F19B -2.2(7) . . . . ?
C26B C27B C28B F19B 178.9(7) . . . . ?
F18B C27B C28B C29B 178.9(7) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
F19B C28B C29B F20B -2.8(6) . . . . ?
C27B C28B C29B F20B 176.1(6) . . . . ?
F19B C28B C29B C30B -178.9(7) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
F20B C29B C30B F21B 8.8(9) . . . . ?
C28B C29B C30B F21B -175.2(9) . . . . ?
F20B C29B C30B C25B -176.1(6) . . . . ?
C28B C29B C30B C25B 0.0 . . . . ?
C26B C25B C30B F21B 175.2(9) . . . . ?
B1 C25B C30B F21B -3.1(9) . . . . ?
C26B C25B C30B C29B 0.0 . . . . ?
B1 C25B C30B C29B -178.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_jl014_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1500268'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H2 B Cl2 F40 O P'
_chemical_formula_weight         1479.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   10.4535(8)
_cell_length_b                   27.119(2)
_cell_length_c                   17.4639(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.766(4)
_cell_angle_gamma                90.00
_cell_volume                     4933.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9510
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.99

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2872
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8937
_exptl_absorpt_correction_T_max  0.9382
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101797
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         26.46
_reflns_number_total             10121
_reflns_number_gt                8317
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0195P)²+12.5971P] 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         10121
_refine_ls_number_parameters     1190
_refine_ls_number_restraints     1764
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.070
_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
B1 B 0.1093(3) 0.32784(12) 0.2372(2) 0.0275(7) Uani 1 1 d U . .
F1A F 0.3898(2) 0.64599(8) 0.15238(13) 0.0515(5) Uani 1 1 d U . .
F2A F 0.4855(2) 0.71241(8) 0.05871(14) 0.0602(6) Uani 1 1 d U A .
F3A F 0.7325(3) 0.70375(10) 0.02441(15) 0.0704(7) Uani 1 1 d U . .
F4A F 0.8766(2) 0.62585(11) 0.07727(14) 0.0680(7) Uani 1 1 d U A .
F5A F 0.7794(2) 0.55806(9) 0.16663(13) 0.0599(6) Uani 1 1 d U . .
F21 F 0.31307(19) 0.27246(8) 0.31755(12) 0.0460(5) Uani 1 1 d U . .
F22 F 0.5598(2) 0.27136(10) 0.29380(17) 0.0725(8) Uani 1 1 d U . .
F23 F 0.6477(2) 0.32211(10) 0.17356(16) 0.0710(7) Uani 1 1 d U . .
F24 F 0.4780(2) 0.37339(9) 0.07764(13) 0.0578(6) Uani 1 1 d U . .
F25 F 0.23203(19) 0.37565(8) 0.09974(11) 0.0430(5) Uani 1 1 d U . .
F26 F -0.11888(17) 0.31703(6) 0.31538(10) 0.0336(4) Uani 1 1 d U . .
F27 F -0.23085(17) 0.23469(7) 0.35766(11) 0.0406(5) Uani 1 1 d U . .
F28 F -0.1376(2) 0.14507(7) 0.31839(14) 0.0519(6) Uani 1 1 d U . .
F29 F 0.0718(2) 0.14081(7) 0.23736(15) 0.0584(6) Uani 1 1 d U . .
F30 F 0.1878(2) 0.22201(8) 0.19529(14) 0.0533(6) Uani 1 1 d U . .
F31 F -0.07397(19) 0.41728(7) 0.24468(11) 0.0399(5) Uani 1 1 d U . .
F32 F -0.2409(2) 0.44643(8) 0.13291(14) 0.0566(6) Uani 1 1 d U . .
F33 F -0.2629(2) 0.39915(10) -0.00500(13) 0.0642(7) Uani 1 1 d U . .
F34 F -0.1077(2) 0.31934(10) -0.02596(12) 0.0628(7) Uani 1 1 d U . .
F35 F 0.06190(19) 0.28970(7) 0.08535(11) 0.0439(5) Uani 1 1 d U . .
F36 F 0.10405(19) 0.30144(7) 0.41153(11) 0.0404(5) Uani 1 1 d U . .
F37 F 0.1692(2) 0.36135(9) 0.52612(11) 0.0527(6) Uani 1 1 d U . .
F38 F 0.2470(3) 0.45540(10) 0.50055(13) 0.0701(7) Uani 1 1 d U . .
F39 F 0.2509(3) 0.48800(9) 0.35338(15) 0.0834(9) Uani 1 1 d U . .
F40 F 0.1869(2) 0.42895(7) 0.23620(11) 0.0443(5) Uani 1 1 d U . .
C7A C 0.5823(3) 0.60158(13) 0.1654(2) 0.0396(8) Uani 1 1 d U . .
C8A C 0.5102(3) 0.64160(13) 0.1348(2) 0.0402(8) Uani 1 1 d U A .
C9A C 0.5589(4) 0.67585(13) 0.0880(2) 0.0433(8) Uani 1 1 d U . .
C10A C 0.6833(4) 0.67077(15) 0.0699(2) 0.0480(9) Uani 1 1 d U A .
C11A C 0.7576(4) 0.63094(15) 0.0976(2) 0.0480(9) Uani 1 1 d U . .
C12A C 0.7073(4) 0.59699(14) 0.1441(2) 0.0451(8) Uani 1 1 d U A .
C25 C 0.2567(3) 0.32317(11) 0.21021(18) 0.0322(7) Uani 1 1 d U . .
C26 C 0.3494(3) 0.29781(12) 0.2563(2) 0.0371(7) Uani 1 1 d U . .
C27 C 0.4773(4) 0.29676(14) 0.2453(2) 0.0484(9) Uani 1 1 d U . .
C28 C 0.5222(3) 0.32233(14) 0.1855(2) 0.0471(9) Uani 1 1 d U . .
C29 C 0.4362(3) 0.34770(14) 0.1373(2) 0.0420(8) Uani 1 1 d U . .
C30 C 0.3077(3) 0.34811(12) 0.15019(19) 0.0355(7) Uani 1 1 d U . .
C31 C 0.0429(3) 0.27452(11) 0.25560(18) 0.0298(6) Uani 1 1 d U . .
C32 C -0.0676(3) 0.27380(11) 0.29384(17) 0.0289(6) Uani 1 1 d U . .
C33 C -0.1282(3) 0.23190(12) 0.31631(19) 0.0324(7) Uani 1 1 d U . .
C34 C -0.0810(3) 0.18688(12) 0.2976(2) 0.0378(7) Uani 1 1 d U . .
C35 C 0.0246(3) 0.18468(12) 0.2561(2) 0.0417(8) Uani 1 1 d U . .
C36 C 0.0842(3) 0.22796(12) 0.2354(2) 0.0373(7) Uani 1 1 d U . .
C37 C 0.1362(3) 0.36214(11) 0.31538(17) 0.0288(6) Uani 1 1 d U . .
C38 C 0.1363(3) 0.34769(12) 0.39186(18) 0.0324(7) Uani 1 1 d U . .
C39 C 0.1700(3) 0.37820(14) 0.45363(18) 0.0400(8) Uani 1 1 d U . .
C40 C 0.2087(4) 0.42538(14) 0.4415(2) 0.0491(9) Uani 1 1 d U . .
C41 C 0.2120(4) 0.44169(14) 0.3670(2) 0.0492(9) Uani 1 1 d U . .
C42 C 0.1777(3) 0.41037(12) 0.30774(18) 0.0354(7) Uani 1 1 d U . .
C43 C 0.0068(3) 0.35224(11) 0.17068(17) 0.0277(6) Uani 1 1 d U . .
C44 C -0.0103(3) 0.32943(12) 0.09950(18) 0.0343(7) Uani 1 1 d U . .
C45 C -0.0981(3) 0.34406(14) 0.04043(18) 0.0412(8) Uani 1 1 d U . .
C46 C -0.1754(3) 0.38406(14) 0.0514(2) 0.0424(8) Uani 1 1 d U . .
C47 C -0.1644(3) 0.40768(13) 0.1206(2) 0.0379(7) Uani 1 1 d U . .
C48 C -0.0757(3) 0.39138(11) 0.17789(17) 0.0305(6) Uani 1 1 d U . .
P1A P 0.49802(17) 0.56039(6) 0.22656(8) 0.0269(3) Uani 0.718(2) 1 d PU A 1
O1A O 0.4269(3) 0.59215(12) 0.28603(18) 0.0407(8) Uani 0.718(2) 1 d PDU A 1
F16A F 0.5177(5) 0.68685(12) 0.2883(2) 0.0644(11) Uani 0.718(2) 1 d PU A 1
F17A F 0.5834(10) 0.73255(17) 0.4228(4) 0.0752(18) Uani 0.718(2) 1 d PU A 1
F18A F 0.5703(4) 0.68361(15) 0.5569(2) 0.0775(12) Uani 0.718(2) 1 d PU A 1
F19A F 0.5008(4) 0.58665(16) 0.55606(19) 0.0719(11) Uani 0.718(2) 1 d PU A 1
F20A F 0.4414(4) 0.54038(13) 0.4217(2) 0.0626(10) Uani 0.718(2) 1 d PU A 1
C1A C 0.4770(5) 0.61362(18) 0.3540(3) 0.0357(10) Uani 0.718(2) 1 d PDU A 1
C2A C 0.4739(9) 0.5875(3) 0.4220(4) 0.0421(16) Uani 0.718(2) 1 d PU A 1
C3A C 0.5049(6) 0.6113(3) 0.4905(4) 0.0466(13) Uani 0.718(2) 1 d PU A 1
C4A C 0.5403(6) 0.6610(2) 0.4907(4) 0.0484(13) Uani 0.718(2) 1 d PU A 1
C5A C 0.5454(9) 0.6855(3) 0.4233(5) 0.0468(17) Uani 0.718(2) 1 d PU A 1
C6A C 0.5151(6) 0.6622(2) 0.3546(4) 0.0434(13) Uani 0.718(2) 1 d PU A 1
F11A F 0.4824(3) 0.44708(12) 0.2470(2) 0.0427(8) Uani 0.718(2) 1 d PU A 1
F12A F 0.6547(4) 0.38891(15) 0.3234(2) 0.0565(9) Uani 0.718(2) 1 d PU A 1
F13A F 0.8694(4) 0.4280(3) 0.3962(3) 0.0688(15) Uani 0.718(2) 1 d PU A 1
F14A F 0.9160(3) 0.52572(17) 0.3872(2) 0.0712(11) Uani 0.718(2) 1 d PU A 1
F15A F 0.7386(3) 0.58590(12) 0.31463(18) 0.0527(8) Uani 0.718(2) 1 d PU A 1
C13A C 0.6067(4) 0.51835(18) 0.2784(3) 0.0323(10) Uani 0.718(2) 1 d PDU A 1
C14A C 0.5876(5) 0.46782(18) 0.2823(3) 0.0320(10) Uani 0.718(2) 1 d PDU A 1
C15A C 0.6754(8) 0.4376(3) 0.3219(5) 0.0396(16) Uani 0.718(2) 1 d PU A 1
C16A C 0.7849(5) 0.4569(2) 0.3579(3) 0.0462(12) Uani 0.718(2) 1 d PU A 1
C17A C 0.8074(12) 0.5068(4) 0.3541(5) 0.046(2) Uani 0.718(2) 1 d PU A 1
C18A C 0.7186(5) 0.5370(2) 0.3156(3) 0.0392(11) Uani 0.718(2) 1 d PU A 1
F6A F 0.5174(8) 0.4991(4) 0.0940(4) 0.0453(14) Uani 0.718(2) 1 d PU A 1
F7A F 0.3365(5) 0.45532(15) 0.0013(2) 0.0542(10) Uani 0.718(2) 1 d PU A 1
F8A F 0.0867(3) 0.46254(13) 0.0295(2) 0.0664(11) Uani 0.718(2) 1 d PU A 1
F9A F 0.0195(3) 0.51459(13) 0.1530(3) 0.0668(11) Uani 0.718(2) 1 d PU A 1
F10A F 0.1975(3) 0.55771(11) 0.24745(18) 0.0459(8) Uani 0.718(2) 1 d PU A 1
C19A C 0.3643(5) 0.5311(2) 0.1745(3) 0.0256(11) Uani 0.718(2) 1 d PU A 1
C20A C 0.2355(6) 0.5346(2) 0.1874(3) 0.0326(11) Uani 0.718(2) 1 d PU A 1
C21A C 0.1421(8) 0.5119(5) 0.1376(6) 0.0402(17) Uani 0.718(2) 1 d PU A 1
C22A C 0.1761(5) 0.4855(2) 0.0752(4) 0.0408(11) Uani 0.718(2) 1 d PU A 1
C23A C 0.3038(7) 0.4813(3) 0.0618(4) 0.0372(14) Uani 0.718(2) 1 d PU A 1
C24A C 0.3955(8) 0.5040(3) 0.1103(5) 0.0294(16) Uani 0.718(2) 1 d PU A 1
P1B P 0.5484(5) 0.5672(2) 0.2362(4) 0.0567(14) Uani 0.282(2) 1 d PU A 2
O1B O 0.6383(11) 0.5221(4) 0.2339(7) 0.057(3) Uani 0.282(2) 1 d PDU A 2
F16B F 0.5982(8) 0.6743(3) 0.2860(5) 0.0431(19) Uani 0.282(2) 1 d PU A 2
F17B F 0.5709(15) 0.7112(6) 0.4225(8) 0.063(4) Uani 0.282(2) 1 d PU A 2
F18B F 0.4935(12) 0.6537(5) 0.5359(6) 0.087(3) Uani 0.282(2) 1 d PU A 2
F19B F 0.4399(11) 0.5560(4) 0.5095(6) 0.083(3) Uani 0.282(2) 1 d PU A 2
F20B F 0.4683(9) 0.5184(3) 0.3685(6) 0.061(2) Uani 0.282(2) 1 d PU A 2
C1B C 0.5334(11) 0.5951(5) 0.3234(8) 0.039(2) Uani 0.282(2) 1 d PU A 2
C2B C 0.4930(15) 0.5661(6) 0.3837(11) 0.053(3) Uani 0.282(2) 1 d PU A 2
C3B C 0.482(3) 0.5884(11) 0.4525(15) 0.058(4) Uani 0.282(2) 1 d PU A 2
C4B C 0.505(2) 0.6357(10) 0.4697(11) 0.058(4) Uani 0.282(2) 1 d PU A 2
C5B C 0.5473(19) 0.6646(8) 0.4080(13) 0.047(3) Uani 0.282(2) 1 d PU A 2
C6B C 0.5601(13) 0.6448(6) 0.3400(9) 0.039(3) Uani 0.282(2) 1 d PU A 2
F11B F 0.5455(13) 0.4338(6) 0.2633(9) 0.097(4) Uani 0.282(2) 1 d PU A 2
F12B F 0.6747(16) 0.3729(4) 0.3660(12) 0.134(6) Uani 0.282(2) 1 d PU A 2
F13B F 0.8892(15) 0.4053(7) 0.4464(11) 0.161(7) Uani 0.282(2) 1 d PU A 2
F14B F 0.9748(10) 0.4988(6) 0.4230(7) 0.114(4) Uani 0.282(2) 1 d PU A 2
F15B F 0.8384(11) 0.5603(4) 0.3243(5) 0.079(3) Uani 0.282(2) 1 d PU A 2
C13B C 0.6969(13) 0.4953(5) 0.2929(7) 0.046(3) Uani 0.282(2) 1 d PDU A 2
C14B C 0.651(3) 0.4476(8) 0.3013(16) 0.050(4) Uani 0.282(2) 1 d PDU A 2
C15B C 0.713(2) 0.4181(8) 0.3531(15) 0.073(4) Uani 0.282(2) 1 d PU A 2
C16B C 0.821(3) 0.4323(13) 0.392(2) 0.080(5) Uani 0.282(2) 1 d PU A 2
C17B C 0.8696(18) 0.4829(9) 0.3853(10) 0.071(3) Uani 0.282(2) 1 d PU A 2
C18B C 0.803(3) 0.5142(11) 0.3331(16) 0.048(5) Uani 0.282(2) 1 d PU A 2
F6B F 0.505(3) 0.5055(12) 0.1035(16) 0.087(7) Uani 0.282(2) 1 d PU A 2
F7B F 0.2811(13) 0.4722(5) 0.0210(8) 0.064(3) Uani 0.282(2) 1 d PU A 2
F8B F 0.0582(10) 0.4877(4) 0.0841(7) 0.081(3) Uani 0.282(2) 1 d PU A 2
F9B F 0.0524(8) 0.5411(3) 0.2147(6) 0.067(3) Uani 0.282(2) 1 d PU A 2
F10B F 0.2684(8) 0.5795(3) 0.2826(5) 0.0490(19) Uani 0.282(2) 1 d PU A 2
C19B C 0.3963(17) 0.5442(6) 0.1935(12) 0.043(3) Uani 0.282(2) 1 d PU A 2
C20B C 0.2763(15) 0.5521(5) 0.2190(10) 0.042(3) Uani 0.282(2) 1 d PU A 2
C21B C 0.1657(18) 0.5326(6) 0.1822(11) 0.043(3) Uani 0.282(2) 1 d PU A 2
C22B C 0.163(3) 0.5055(13) 0.1156(18) 0.048(4) Uani 0.282(2) 1 d PU A 2
C23B C 0.279(2) 0.4970(7) 0.0837(12) 0.049(3) Uani 0.282(2) 1 d PU A 2
C24B C 0.386(2) 0.5163(10) 0.1259(17) 0.043(4) Uani 0.282(2) 1 d PU A 2
Cl1A Cl 0.7700(7) 0.2293(3) 0.0957(4) 0.0651(13) Uani 0.50 1 d PDU B 3
Cl2A Cl 0.8453(7) 0.1300(3) 0.0551(4) 0.101(2) Uani 0.50 1 d PDU B 3
C49A C 0.852(3) 0.1928(5) 0.0327(16) 0.099(7) Uani 0.50 1 d PDU B 3
H1A H 0.8139 0.1980 -0.0205 0.118 Uiso 0.50 1 calc PR B 3
H2A H 0.9429 0.2033 0.0350 0.118 Uiso 0.50 1 calc PR B 3
Cl1B Cl 0.7548(9) 0.2320(4) 0.0828(5) 0.113(3) Uani 0.50 1 d PU C 4
Cl2B Cl 0.8425(7) 0.1323(2) 0.0895(4) 0.125(3) Uani 0.50 1 d PDU C 4
C49B C 0.865(3) 0.1905(5) 0.0505(15) 0.081(5) Uani 0.50 1 d PDU C 4
H1B H 0.9531 0.2021 0.0656 0.097 Uiso 0.50 1 calc PR C 4
H2B H 0.8539 0.1886 -0.0063 0.097 Uiso 0.50 1 calc PR C 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C31 1.647(4) . ?
B1 C43 1.652(4) . ?
B1 C25 1.653(5) . ?
B1 C37 1.657(4) . ?
F1A C8A 1.325(4) . ?
F2A C9A 1.330(4) . ?
F3A C10A 1.329(4) . ?
F4A C11A 1.329(4) . ?
F5A C12A 1.337(4) . ?
F21 C26 1.353(4) . ?
F22 C27 1.347(4) . ?
F23 C28 1.345(4) . ?
F24 C29 1.355(4) . ?
F25 C30 1.358(4) . ?
F26 C32 1.355(3) . ?
F27 C33 1.344(4) . ?
F28 C34 1.343(4) . ?
F29 C35 1.339(4) . ?
F30 C36 1.347(4) . ?
F31 C48 1.360(3) . ?
F32 C47 1.349(4) . ?
F33 C46 1.351(4) . ?
F34 C45 1.336(4) . ?
F35 C44 1.350(4) . ?
F36 C38 1.351(4) . ?
F37 C39 1.346(4) . ?
F38 C40 1.349(4) . ?
F39 C41 1.347(4) . ?
F40 C42 1.358(4) . ?
C7A C12A 1.394(5) . ?
C7A C8A 1.402(5) . ?
C7A P1B 1.612(8) . ?
C7A P1A 1.823(4) . ?
C8A C9A 1.364(5) . ?
C9A C10A 1.369(5) . ?
C10A C11A 1.394(6) . ?
C11A C12A 1.361(6) . ?
C25 C26 1.389(5) . ?
C25 C30 1.391(4) . ?
C26 C27 1.367(5) . ?
C27 C28 1.369(6) . ?
C28 C29 1.365(5) . ?
C29 C30 1.381(5) . ?
C31 C32 1.382(4) . ?
C31 C36 1.390(4) . ?
C32 C33 1.374(4) . ?
C33 C34 1.367(5) . ?
C34 C35 1.370(5) . ?
C35 C36 1.391(5) . ?
C37 C42 1.388(4) . ?
C37 C38 1.392(4) . ?
C38 C39 1.382(5) . ?
C39 C40 1.364(5) . ?
C40 C41 1.377(5) . ?
C41 C42 1.363(5) . ?
C43 C48 1.380(4) . ?
C43 C44 1.387(4) . ?
C44 C45 1.381(5) . ?
C45 C46 1.375(5) . ?
C46 C47 1.363(5) . ?
C47 C48 1.380(4) . ?
P1A O1A 1.581(3) . ?
P1A C19A 1.789(6) . ?
P1A C13A 1.799(5) . ?
O1A C1A 1.385(5) . ?
F16A C6A 1.339(7) . ?
F17A C5A 1.335(8) . ?
F18A C4A 1.323(7) . ?
F19A C3A 1.329(8) . ?
F20A C2A 1.321(8) . ?
C1A C6A 1.377(7) . ?
C1A C2A 1.386(9) . ?
C2A C3A 1.375(9) . ?
C3A C4A 1.398(10) . ?
C4A C5A 1.358(11) . ?
C5A C6A 1.370(10) . ?
F11A C14A 1.339(6) . ?
F12A C15A 1.338(9) . ?
F13A C16A 1.321(7) . ?
F14A C17A 1.333(11) . ?
F15A C18A 1.342(6) . ?
C13A C18A 1.386(7) . ?
C13A C14A 1.387(7) . ?
C14A C15A 1.374(8) . ?
C15A C16A 1.364(9) . ?
C16A C17A 1.377(13) . ?
C17A C18A 1.371(11) . ?
F6A C24A 1.335(10) . ?
F7A C23A 1.338(8) . ?
F8A C22A 1.332(6) . ?
F9A C21A 1.334(8) . ?
F10A C20A 1.312(6) . ?
C19A C20A 1.387(8) . ?
C19A C24A 1.402(7) . ?
C20A C21A 1.395(11) . ?
C21A C22A 1.375(10) . ?
C22A C23A 1.379(9) . ?
C23A C24A 1.371(10) . ?
P1B O1B 1.545(11) . ?
P1B C1B 1.719(16) . ?
P1B C19B 1.811(18) . ?
O1B C13B 1.364(13) . ?
F16B C6B 1.323(16) . ?
F17B C5B 1.31(2) . ?
F18B C4B 1.27(2) . ?
F19B C3B 1.43(2) . ?
F20B C2B 1.340(19) . ?
C1B C6B 1.40(2) . ?
C1B C2B 1.41(2) . ?
C2B C3B 1.36(3) . ?
C3B C4B 1.34(4) . ?
C4B C5B 1.43(3) . ?
C5B C6B 1.32(2) . ?
F11B C14B 1.29(3) . ?
F12B C15B 1.31(2) . ?
F13B C16B 1.36(3) . ?
F14B C17B 1.31(2) . ?
F15B C18B 1.32(3) . ?
C13B C18B 1.36(3) . ?
C13B C14B 1.391(17) . ?
C14B C15B 1.33(3) . ?
C15B C16B 1.32(4) . ?
C16B C17B 1.47(5) . ?
C17B C18B 1.39(3) . ?
F6B C24B 1.37(3) . ?
F7B C23B 1.29(2) . ?
F8B C22B 1.28(3) . ?
F9B C21B 1.37(2) . ?
F10B C20B 1.346(19) . ?
C19B C20B 1.38(2) . ?
C19B C24B 1.40(3) . ?
C20B C21B 1.38(2) . ?
C21B C22B 1.37(3) . ?
C22B C23B 1.39(3) . ?
C23B C24B 1.39(3) . ?
Cl1A C49A 1.757(15) . ?
Cl2A C49A 1.749(12) . ?
C49A H1A 0.9900 . ?
C49A H2A 0.9900 . ?
Cl1B C49B 1.74(2) . ?
Cl2B C49B 1.744(11) . ?
C49B H1B 0.9900 . ?
C49B H2B 0.9900 . ?

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
C31 B1 C43 103.3(2) . . ?
C31 B1 C25 114.0(2) . . ?
C43 B1 C25 113.3(2) . . ?
C31 B1 C37 112.2(2) . . ?
C43 B1 C37 114.2(2) . . ?
C25 B1 C37 100.4(2) . . ?
C12A C7A C8A 117.0(3) . . ?
C12A C7A P1B 115.1(3) . . ?
C8A C7A P1B 126.5(3) . . ?
C12A C7A P1A 127.7(3) . . ?
C8A C7A P1A 115.3(3) . . ?
P1B C7A P1A 17.80(17) . . ?
F1A C8A C9A 119.1(3) . . ?
F1A C8A C7A 118.2(3) . . ?
C9A C8A C7A 122.7(3) . . ?
F2A C9A C8A 120.4(3) . . ?
F2A C9A C10A 121.0(4) . . ?
C8A C9A C10A 118.6(3) . . ?
F3A C10A C9A 119.5(4) . . ?
F3A C10A C11A 119.8(4) . . ?
C9A C10A C11A 120.7(4) . . ?
F4A C11A C12A 120.4(4) . . ?
F4A C11A C10A 119.7(4) . . ?
C12A C11A C10A 119.9(3) . . ?
F5A C12A C11A 118.2(3) . . ?
F5A C12A C7A 120.6(3) . . ?
C11A C12A C7A 121.1(3) . . ?
C26 C25 C30 112.6(3) . . ?
C26 C25 B1 119.7(3) . . ?
C30 C25 B1 127.0(3) . . ?
F21 C26 C27 116.3(3) . . ?
F21 C26 C25 118.8(3) . . ?
C27 C26 C25 124.9(3) . . ?
F22 C27 C26 120.3(4) . . ?
F22 C27 C28 119.8(3) . . ?
C26 C27 C28 119.9(3) . . ?
F23 C28 C29 120.5(4) . . ?
F23 C28 C27 121.1(4) . . ?
C29 C28 C27 118.4(3) . . ?
F24 C29 C28 119.7(3) . . ?
F24 C29 C30 120.1(3) . . ?
C28 C29 C30 120.2(3) . . ?
F25 C30 C29 114.9(3) . . ?
F25 C30 C25 121.2(3) . . ?
C29 C30 C25 124.0(3) . . ?
C32 C31 C36 113.6(3) . . ?
C32 C31 B1 119.3(3) . . ?
C36 C31 B1 127.1(3) . . ?
F26 C32 C33 115.7(3) . . ?
F26 C32 C31 119.2(3) . . ?
C33 C32 C31 125.0(3) . . ?
F27 C33 C34 120.0(3) . . ?
F27 C33 C32 121.0(3) . . ?
C34 C33 C32 119.1(3) . . ?
F28 C34 C33 120.8(3) . . ?
F28 C34 C35 119.9(3) . . ?
C33 C34 C35 119.2(3) . . ?
F29 C35 C34 119.8(3) . . ?
F29 C35 C36 120.2(3) . . ?
C34 C35 C36 119.9(3) . . ?
F30 C36 C31 121.4(3) . . ?
F30 C36 C35 115.6(3) . . ?
C31 C36 C35 123.0(3) . . ?
C42 C37 C38 112.5(3) . . ?
C42 C37 B1 118.9(3) . . ?
C38 C37 B1 128.3(3) . . ?
F36 C38 C39 114.2(3) . . ?
F36 C38 C37 121.7(3) . . ?
C39 C38 C37 124.1(3) . . ?
F37 C39 C40 119.3(3) . . ?
F37 C39 C38 120.7(3) . . ?
C40 C39 C38 120.0(3) . . ?
F38 C40 C39 121.3(3) . . ?
F38 C40 C41 120.0(4) . . ?
C39 C40 C41 118.7(3) . . ?
F39 C41 C42 120.7(3) . . ?
F39 C41 C40 119.8(3) . . ?
C42 C41 C40 119.4(3) . . ?
F40 C42 C41 115.6(3) . . ?
F40 C42 C37 119.0(3) . . ?
C41 C42 C37 125.4(3) . . ?
C48 C43 C44 112.9(3) . . ?
C48 C43 B1 128.1(3) . . ?
C44 C43 B1 118.7(3) . . ?
F35 C44 C45 116.1(3) . . ?
F35 C44 C43 119.2(3) . . ?
C45 C44 C43 124.7(3) . . ?
F34 C45 C46 121.0(3) . . ?
F34 C45 C44 120.1(3) . . ?
C46 C45 C44 119.0(3) . . ?
F33 C46 C47 120.4(4) . . ?
F33 C46 C45 120.5(3) . . ?
C47 C46 C45 119.1(3) . . ?
F32 C47 C46 120.0(3) . . ?
F32 C47 C48 120.4(3) . . ?
C46 C47 C48 119.6(3) . . ?
F31 C48 C47 114.6(3) . . ?
F31 C48 C43 120.8(3) . . ?
C47 C48 C43 124.6(3) . . ?
O1A P1A C19A 100.7(2) . . ?
O1A P1A C13A 109.0(2) . . ?
C19A P1A C13A 114.1(3) . . ?
O1A P1A C7A 109.12(19) . . ?
C19A P1A C7A 111.7(2) . . ?
C13A P1A C7A 111.5(2) . . ?
C1A O1A P1A 128.8(3) . . ?
C6A C1A O1A 119.8(5) . . ?
C6A C1A C2A 120.7(5) . . ?
O1A C1A C2A 119.0(5) . . ?
F20A C2A C3A 119.9(7) . . ?
F20A C2A C1A 121.1(5) . . ?
C3A C2A C1A 119.0(6) . . ?
F19A C3A C2A 119.5(8) . . ?
F19A C3A C4A 120.6(6) . . ?
C2A C3A C4A 119.9(7) . . ?
F18A C4A C5A 120.4(7) . . ?
F18A C4A C3A 119.5(6) . . ?
C5A C4A C3A 120.0(7) . . ?
F17A C5A C4A 120.5(8) . . ?
F17A C5A C6A 118.8(8) . . ?
C4A C5A C6A 120.7(7) . . ?
F16A C6A C5A 120.5(6) . . ?
F16A C6A C1A 119.8(5) . . ?
C5A C6A C1A 119.6(7) . . ?
C18A C13A C14A 117.2(5) . . ?
C18A C13A P1A 118.5(4) . . ?
C14A C13A P1A 124.3(4) . . ?
F11A C14A C15A 118.0(5) . . ?
F11A C14A C13A 120.5(5) . . ?
C15A C14A C13A 121.4(6) . . ?
F12A C15A C16A 120.0(6) . . ?
F12A C15A C14A 119.7(6) . . ?
C16A C15A C14A 120.2(7) . . ?
F13A C16A C15A 120.4(7) . . ?
F13A C16A C17A 119.9(7) . . ?
C15A C16A C17A 119.7(7) . . ?
F14A C17A C18A 120.0(9) . . ?
F14A C17A C16A 120.0(8) . . ?
C18A C17A C16A 120.0(8) . . ?
F15A C18A C17A 119.8(7) . . ?
F15A C18A C13A 118.8(5) . . ?
C17A C18A C13A 121.5(6) . . ?
C20A C19A C24A 117.4(6) . . ?
C20A C19A P1A 128.0(5) . . ?
C24A C19A P1A 114.5(5) . . ?
F10A C20A C19A 121.7(6) . . ?
F10A C20A C21A 117.8(6) . . ?
C19A C20A C21A 120.5(5) . . ?
F9A C21A C22A 120.4(8) . . ?
F9A C21A C20A 119.0(7) . . ?
C22A C21A C20A 120.6(6) . . ?
F8A C22A C21A 120.2(6) . . ?
F8A C22A C23A 120.1(6) . . ?
C21A C22A C23A 119.7(6) . . ?
F7A C23A C24A 120.8(6) . . ?
F7A C23A C22A 119.4(6) . . ?
C24A C23A C22A 119.7(7) . . ?
F6A C24A C23A 117.0(6) . . ?
F6A C24A C19A 120.8(7) . . ?
C23A C24A C19A 122.1(7) . . ?
O1B P1B C7A 105.4(6) . . ?
O1B P1B C1B 118.1(7) . . ?
C7A P1B C1B 117.9(5) . . ?
O1B P1B C19B 103.4(7) . . ?
C7A P1B C19B 97.2(7) . . ?
C1B P1B C19B 112.1(8) . . ?
C13B O1B P1B 129.7(11) . . ?
C6B C1B C2B 116.8(14) . . ?
C6B C1B P1B 125.1(11) . . ?
C2B C1B P1B 118.1(12) . . ?
F20B C2B C3B 125.1(18) . . ?
F20B C2B C1B 117.2(16) . . ?
C3B C2B C1B 117.7(17) . . ?
C4B C3B C2B 127(2) . . ?
C4B C3B F19B 120(3) . . ?
C2B C3B F19B 113(2) . . ?
F18B C4B C3B 123(2) . . ?
F18B C4B C5B 122(2) . . ?
C3B C4B C5B 115(2) . . ?
F17B C5B C6B 122.3(18) . . ?
F17B C5B C4B 117(2) . . ?
C6B C5B C4B 121.1(19) . . ?
C5B C6B F16B 117.1(15) . . ?
C5B C6B C1B 122.9(15) . . ?
F16B C6B C1B 120.0(13) . . ?
C18B C13B O1B 118.9(15) . . ?
C18B C13B C14B 124.6(18) . . ?
O1B C13B C14B 116.0(16) . . ?
F11B C14B C15B 121(2) . . ?
F11B C14B C13B 120(2) . . ?
C15B C14B C13B 119(2) . . ?
F12B C15B C16B 116(3) . . ?
F12B C15B C14B 123(3) . . ?
C16B C15B C14B 121(2) . . ?
C15B C16B F13B 125(3) . . ?
C15B C16B C17B 121(3) . . ?
F13B C16B C17B 113(3) . . ?
F14B C17B C18B 119(3) . . ?
F14B C17B C16B 123(2) . . ?
C18B C17B C16B 117(2) . . ?
F15B C18B C13B 121(2) . . ?
F15B C18B C17B 122(3) . . ?
C13B C18B C17B 117(2) . . ?
C20B C19B C24B 110.2(18) . . ?
C20B C19B P1B 127.0(14) . . ?
C24B C19B P1B 122.7(15) . . ?
F10B C20B C21B 119.3(15) . . ?
F10B C20B C19B 118.2(15) . . ?
C21B C20B C19B 122.5(17) . . ?
C22B C21B F9B 118.6(19) . . ?
C22B C21B C20B 124(2) . . ?
F9B C21B C20B 117.4(16) . . ?
F8B C22B C21B 122(2) . . ?
F8B C22B C23B 120(2) . . ?
C21B C22B C23B 118(2) . . ?
F7B C23B C24B 125(2) . . ?
F7B C23B C22B 120(2) . . ?
C24B C23B C22B 115(2) . . ?
F6B C24B C23B 119(2) . . ?
F6B C24B C19B 110(2) . . ?
C23B C24B C19B 131(2) . . ?
Cl2A C49A Cl1A 112.2(11) . . ?
Cl2A C49A H1A 109.2 . . ?
Cl1A C49A H1A 109.2 . . ?
Cl2A C49A H2A 109.2 . . ?
Cl1A C49A H2A 109.2 . . ?
H1A C49A H2A 107.9 . . ?
Cl1B C49B Cl2B 110.3(12) . . ?
Cl1B C49B H1B 109.6 . . ?
Cl2B C49B H1B 109.6 . . ?
Cl1B C49B H2B 109.6 . . ?
Cl2B C49B H2B 109.6 . . ?
H1B C49B H2B 108.1 . . ?

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
C12A C7A C8A F1A 178.1(3) . . . . ?
P1B C7A C8A F1A -16.2(6) . . . . ?
P1A C7A C8A F1A -0.1(4) . . . . ?
C12A C7A C8A C9A -1.9(5) . . . . ?
P1B C7A C8A C9A 163.8(4) . . . . ?
P1A C7A C8A C9A 180.0(3) . . . . ?
F1A C8A C9A F2A -1.8(5) . . . . ?
C7A C8A C9A F2A 178.2(3) . . . . ?
F1A C8A C9A C10A -179.7(3) . . . . ?
C7A C8A C9A C10A 0.3(5) . . . . ?
F2A C9A C10A F3A 2.1(5) . . . . ?
C8A C9A C10A F3A 180.0(3) . . . . ?
F2A C9A C10A C11A -176.6(3) . . . . ?
C8A C9A C10A C11A 1.2(6) . . . . ?
F3A C10A C11A F4A -1.0(5) . . . . ?
C9A C10A C11A F4A 177.7(3) . . . . ?
F3A C10A C11A C12A -179.8(3) . . . . ?
C9A C10A C11A C12A -1.0(6) . . . . ?
F4A C11A C12A F5A -1.8(5) . . . . ?
C10A C11A C12A F5A 176.9(3) . . . . ?
F4A C11A C12A C7A -179.4(3) . . . . ?
C10A C11A C12A C7A -0.7(6) . . . . ?
C8A C7A C12A F5A -175.5(3) . . . . ?
P1B C7A C12A F5A 17.2(5) . . . . ?
P1A C7A C12A F5A 2.4(5) . . . . ?
C8A C7A C12A C11A 2.1(5) . . . . ?
P1B C7A C12A C11A -165.2(4) . . . . ?
P1A C7A C12A C11A 180.0(3) . . . . ?
C31 B1 C25 C26 -54.3(4) . . . . ?
C43 B1 C25 C26 -172.0(3) . . . . ?
C37 B1 C25 C26 65.8(3) . . . . ?
C31 B1 C25 C30 135.9(3) . . . . ?
C43 B1 C25 C30 18.2(4) . . . . ?
C37 B1 C25 C30 -104.0(3) . . . . ?
C30 C25 C26 F21 179.1(3) . . . . ?
B1 C25 C26 F21 7.9(5) . . . . ?
C30 C25 C26 C27 0.0(5) . . . . ?
B1 C25 C26 C27 -171.2(3) . . . . ?
F21 C26 C27 F22 0.2(5) . . . . ?
C25 C26 C27 F22 179.4(3) . . . . ?
F21 C26 C27 C28 -178.6(3) . . . . ?
C25 C26 C27 C28 0.5(6) . . . . ?
F22 C27 C28 F23 0.8(6) . . . . ?
C26 C27 C28 F23 179.7(4) . . . . ?
F22 C27 C28 C29 180.0(4) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
F23 C28 C29 F24 -0.9(6) . . . . ?
C27 C28 C29 F24 179.9(3) . . . . ?
F23 C28 C29 C30 -179.4(3) . . . . ?
C27 C28 C29 C30 1.4(6) . . . . ?
F24 C29 C30 F25 -0.2(5) . . . . ?
C28 C29 C30 F25 178.3(3) . . . . ?
F24 C29 C30 C25 -179.5(3) . . . . ?
C28 C29 C30 C25 -1.0(6) . . . . ?
C26 C25 C30 F25 -178.9(3) . . . . ?
B1 C25 C30 F25 -8.5(5) . . . . ?
C26 C25 C30 C29 0.3(5) . . . . ?
B1 C25 C30 C29 170.7(3) . . . . ?
C43 B1 C31 C32 -70.3(3) . . . . ?
C25 B1 C31 C32 166.4(3) . . . . ?
C37 B1 C31 C32 53.2(4) . . . . ?
C43 B1 C31 C36 108.3(3) . . . . ?
C25 B1 C31 C36 -15.0(5) . . . . ?
C37 B1 C31 C36 -128.2(3) . . . . ?
C36 C31 C32 F26 -178.8(3) . . . . ?
B1 C31 C32 F26 0.0(4) . . . . ?
C36 C31 C32 C33 5.0(5) . . . . ?
B1 C31 C32 C33 -176.2(3) . . . . ?
F26 C32 C33 F27 -0.6(4) . . . . ?
C31 C32 C33 F27 175.7(3) . . . . ?
F26 C32 C33 C34 -179.1(3) . . . . ?
C31 C32 C33 C34 -2.8(5) . . . . ?
F27 C33 C34 F28 1.6(5) . . . . ?
C32 C33 C34 F28 -179.9(3) . . . . ?
F27 C33 C34 C35 -179.3(3) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
F28 C34 C35 F29 -0.8(5) . . . . ?
C33 C34 C35 F29 -180.0(3) . . . . ?
F28 C34 C35 C36 -179.2(3) . . . . ?
C33 C34 C35 C36 1.6(5) . . . . ?
C32 C31 C36 F30 177.5(3) . . . . ?
B1 C31 C36 F30 -1.1(5) . . . . ?
C32 C31 C36 C35 -4.0(5) . . . . ?
B1 C31 C36 C35 177.4(3) . . . . ?
F29 C35 C36 F30 1.1(5) . . . . ?
C34 C35 C36 F30 179.5(3) . . . . ?
F29 C35 C36 C31 -177.5(3) . . . . ?
C34 C35 C36 C31 0.9(6) . . . . ?
C31 B1 C37 C42 -172.5(3) . . . . ?
C43 B1 C37 C42 -55.4(4) . . . . ?
C25 B1 C37 C42 66.2(3) . . . . ?
C31 B1 C37 C38 15.3(4) . . . . ?
C43 B1 C37 C38 132.4(3) . . . . ?
C25 B1 C37 C38 -106.1(3) . . . . ?
C42 C37 C38 F36 -177.3(3) . . . . ?
B1 C37 C38 F36 -4.7(5) . . . . ?
C42 C37 C38 C39 2.0(5) . . . . ?
B1 C37 C38 C39 174.6(3) . . . . ?
F36 C38 C39 F37 0.1(5) . . . . ?
C37 C38 C39 F37 -179.2(3) . . . . ?
F36 C38 C39 C40 177.8(3) . . . . ?
C37 C38 C39 C40 -1.5(5) . . . . ?
F37 C39 C40 F38 0.4(6) . . . . ?
C38 C39 C40 F38 -177.3(3) . . . . ?
F37 C39 C40 C41 178.4(4) . . . . ?
C38 C39 C40 C41 0.7(6) . . . . ?
F38 C40 C41 F39 -1.5(6) . . . . ?
C39 C40 C41 F39 -179.5(4) . . . . ?
F38 C40 C41 C42 177.5(4) . . . . ?
C39 C40 C41 C42 -0.5(6) . . . . ?
F39 C41 C42 F40 0.6(6) . . . . ?
C40 C41 C42 F40 -178.3(4) . . . . ?
F39 C41 C42 C37 -179.9(4) . . . . ?
C40 C41 C42 C37 1.2(6) . . . . ?
C38 C37 C42 F40 177.7(3) . . . . ?
B1 C37 C42 F40 4.3(4) . . . . ?
C38 C37 C42 C41 -1.8(5) . . . . ?
B1 C37 C42 C41 -175.2(3) . . . . ?
C31 B1 C43 C48 108.2(3) . . . . ?
C25 B1 C43 C48 -128.0(3) . . . . ?
C37 B1 C43 C48 -13.9(4) . . . . ?
C31 B1 C43 C44 -65.6(3) . . . . ?
C25 B1 C43 C44 58.1(4) . . . . ?
C37 B1 C43 C44 172.3(3) . . . . ?
C48 C43 C44 F35 -178.3(3) . . . . ?
B1 C43 C44 F35 -3.5(4) . . . . ?
C48 C43 C44 C45 1.2(5) . . . . ?
B1 C43 C44 C45 175.9(3) . . . . ?
F35 C44 C45 F34 -0.1(5) . . . . ?
C43 C44 C45 F34 -179.6(3) . . . . ?
F35 C44 C45 C46 179.5(3) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
F34 C45 C46 F33 0.0(5) . . . . ?
C44 C45 C46 F33 -179.6(3) . . . . ?
F34 C45 C46 C47 178.7(3) . . . . ?
C44 C45 C46 C47 -0.9(5) . . . . ?
F33 C46 C47 F32 -0.2(5) . . . . ?
C45 C46 C47 F32 -178.8(3) . . . . ?
F33 C46 C47 C48 179.2(3) . . . . ?
C45 C46 C47 C48 0.5(5) . . . . ?
F32 C47 C48 F31 0.0(5) . . . . ?
C46 C47 C48 F31 -179.3(3) . . . . ?
F32 C47 C48 C43 -179.8(3) . . . . ?
C46 C47 C48 C43 0.8(5) . . . . ?
C44 C43 C48 F31 178.5(3) . . . . ?
B1 C43 C48 F31 4.4(5) . . . . ?
C44 C43 C48 C47 -1.6(5) . . . . ?
B1 C43 C48 C47 -175.7(3) . . . . ?
C12A C7A P1A O1A 134.7(3) . . . . ?
C8A C7A P1A O1A -47.4(3) . . . . ?
P1B C7A P1A O1A 85.5(8) . . . . ?
C12A C7A P1A C19A -114.9(4) . . . . ?
C8A C7A P1A C19A 63.0(4) . . . . ?
P1B C7A P1A C19A -164.0(9) . . . . ?
C12A C7A P1A C13A 14.2(4) . . . . ?
C8A C7A P1A C13A -167.9(3) . . . . ?
P1B C7A P1A C13A -35.0(8) . . . . ?
C19A P1A O1A C1A 162.4(4) . . . . ?
C13A P1A O1A C1A 42.0(5) . . . . ?
C7A P1A O1A C1A -80.0(4) . . . . ?
P1A O1A C1A C6A 95.3(6) . . . . ?
P1A O1A C1A C2A -92.1(7) . . . . ?
C6A C1A C2A F20A -177.8(7) . . . . ?
O1A C1A C2A F20A 9.7(11) . . . . ?
C6A C1A C2A C3A 2.4(12) . . . . ?
O1A C1A C2A C3A -170.0(7) . . . . ?
F20A C2A C3A F19A -0.5(13) . . . . ?
C1A C2A C3A F19A 179.2(6) . . . . ?
F20A C2A C3A C4A 179.5(7) . . . . ?
C1A C2A C3A C4A -0.8(13) . . . . ?
F19A C3A C4A F18A 0.1(9) . . . . ?
C2A C3A C4A F18A -179.9(7) . . . . ?
F19A C3A C4A C5A 179.3(7) . . . . ?
C2A C3A C4A C5A -0.7(11) . . . . ?
F18A C4A C5A F17A 1.5(14) . . . . ?
C3A C4A C5A F17A -177.7(9) . . . . ?
F18A C4A C5A C6A 179.7(7) . . . . ?
C3A C4A C5A C6A 0.5(12) . . . . ?
F17A C5A C6A F16A -3.1(14) . . . . ?
C4A C5A C6A F16A 178.7(7) . . . . ?
F17A C5A C6A C1A 179.3(9) . . . . ?
C4A C5A C6A C1A 1.1(12) . . . . ?
O1A C1A C6A F16A -7.8(9) . . . . ?
C2A C1A C6A F16A 179.9(7) . . . . ?
O1A C1A C6A C5A 169.8(6) . . . . ?
C2A C1A C6A C5A -2.6(10) . . . . ?
O1A P1A C13A C18A -73.3(4) . . . . ?
C19A P1A C13A C18A 175.0(4) . . . . ?
C7A P1A C13A C18A 47.3(5) . . . . ?
O1A P1A C13A C14A 108.2(4) . . . . ?
C19A P1A C13A C14A -3.4(5) . . . . ?
C7A P1A C13A C14A -131.2(4) . . . . ?
C18A C13A C14A F11A -179.3(4) . . . . ?
P1A C13A C14A F11A -0.8(7) . . . . ?
C18A C13A C14A C15A 0.5(8) . . . . ?
P1A C13A C14A C15A 179.0(6) . . . . ?
F11A C14A C15A F12A 1.0(11) . . . . ?
C13A C14A C15A F12A -178.9(6) . . . . ?
F11A C14A C15A C16A 179.1(6) . . . . ?
C13A C14A C15A C16A -0.8(12) . . . . ?
F12A C15A C16A F13A -2.0(12) . . . . ?
C14A C15A C16A F13A 179.9(7) . . . . ?
F12A C15A C16A C17A 177.9(8) . . . . ?
C14A C15A C16A C17A -0.2(13) . . . . ?
F13A C16A C17A F14A 1.9(14) . . . . ?
C15A C16A C17A F14A -178.1(9) . . . . ?
F13A C16A C17A C18A -178.7(8) . . . . ?
C15A C16A C17A C18A 1.4(14) . . . . ?
F14A C17A C18A F15A -3.2(13) . . . . ?
C16A C17A C18A F15A 177.4(7) . . . . ?
F14A C17A C18A C13A 177.9(7) . . . . ?
C16A C17A C18A C13A -1.6(14) . . . . ?
C14A C13A C18A F15A -178.3(4) . . . . ?
P1A C13A C18A F15A 3.1(6) . . . . ?
C14A C13A C18A C17A 0.6(9) . . . . ?
P1A C13A C18A C17A -177.9(7) . . . . ?
O1A P1A C19A C20A -2.7(6) . . . . ?
C13A P1A C19A C20A 113.9(5) . . . . ?
C7A P1A C19A C20A -118.5(5) . . . . ?
O1A P1A C19A C24A 173.1(6) . . . . ?
C13A P1A C19A C24A -70.3(6) . . . . ?
C7A P1A C19A C24A 57.4(6) . . . . ?
C24A C19A C20A F10A 177.4(6) . . . . ?
P1A C19A C20A F10A -6.8(8) . . . . ?
C24A C19A C20A C21A -0.3(11) . . . . ?
P1A C19A C20A C21A 175.5(7) . . . . ?
F10A C20A C21A F9A -0.1(14) . . . . ?
C19A C20A C21A F9A 177.7(8) . . . . ?
F10A C20A C21A C22A -177.4(8) . . . . ?
C19A C20A C21A C22A 0.4(15) . . . . ?
F9A C21A C22A F8A 0.3(15) . . . . ?
C20A C21A C22A F8A 177.6(7) . . . . ?
F9A C21A C22A C23A -177.2(8) . . . . ?
C20A C21A C22A C23A 0.1(15) . . . . ?
F8A C22A C23A F7A 2.0(9) . . . . ?
C21A C22A C23A F7A 179.6(8) . . . . ?
F8A C22A C23A C24A -178.2(7) . . . . ?
C21A C22A C23A C24A -0.7(11) . . . . ?
F7A C23A C24A F6A 0.4(13) . . . . ?
C22A C23A C24A F6A -179.3(8) . . . . ?
F7A C23A C24A C19A -179.5(7) . . . . ?
C22A C23A C24A C19A 0.8(13) . . . . ?
C20A C19A C24A F6A 179.8(8) . . . . ?
P1A C19A C24A F6A 3.5(12) . . . . ?
C20A C19A C24A C23A -0.3(12) . . . . ?
P1A C19A C24A C23A -176.6(7) . . . . ?
C12A C7A P1B O1B -27.3(6) . . . . ?
C8A C7A P1B O1B 166.7(5) . . . . ?
P1A C7A P1B O1B 111.3(10) . . . . ?
C12A C7A P1B C1B 107.0(6) . . . . ?
C8A C7A P1B C1B -58.9(7) . . . . ?
P1A C7A P1B C1B -114.4(10) . . . . ?
C12A C7A P1B C19B -133.3(6) . . . . ?
C8A C7A P1B C19B 60.7(7) . . . . ?
P1A C7A P1B C19B 5.3(8) . . . . ?
C7A P1B O1B C13B 144.7(12) . . . . ?
C1B P1B O1B C13B 10.5(16) . . . . ?
C19B P1B O1B C13B -113.9(14) . . . . ?
O1B P1B C1B C6B 122.2(12) . . . . ?
C7A P1B C1B C6B -6.4(13) . . . . ?
C19B P1B C1B C6B -117.9(12) . . . . ?
O1B P1B C1B C2B -56.9(13) . . . . ?
C7A P1B C1B C2B 174.6(9) . . . . ?
C19B P1B C1B C2B 63.1(13) . . . . ?
C6B C1B C2B F20B -179.5(11) . . . . ?
P1B C1B C2B F20B -0.3(17) . . . . ?
C6B C1B C2B C3B 1(2) . . . . ?
P1B C1B C2B C3B 179.7(16) . . . . ?
F20B C2B C3B C4B -179(2) . . . . ?
C1B C2B C3B C4B 0(4) . . . . ?
F20B C2B C3B F19B 0(3) . . . . ?
C1B C2B C3B F19B 179.7(15) . . . . ?
C2B C3B C4B F18B -179(2) . . . . ?
F19B C3B C4B F18B 2(4) . . . . ?
C2B C3B C4B C5B -1(4) . . . . ?
F19B C3B C4B C5B 179.6(19) . . . . ?
F18B C4B C5B F17B -2(3) . . . . ?
C3B C4B C5B F17B -180(2) . . . . ?
F18B C4B C5B C6B 178.9(18) . . . . ?
C3B C4B C5B C6B 1(3) . . . . ?
F17B C5B C6B F16B 0(3) . . . . ?
C4B C5B C6B F16B 179.0(16) . . . . ?
F17B C5B C6B C1B -179.0(17) . . . . ?
C4B C5B C6B C1B 0(3) . . . . ?
C2B C1B C6B C5B -1(2) . . . . ?
P1B C1B C6B C5B -179.9(14) . . . . ?
C2B C1B C6B F16B -179.8(12) . . . . ?
P1B C1B C6B F16B 1.2(18) . . . . ?
P1B O1B C13B C18B -77(3) . . . . ?
P1B O1B C13B C14B 110.1(19) . . . . ?
C18B C13B C14B F11B 176(3) . . . . ?
O1B C13B C14B F11B -11(3) . . . . ?
C18B C13B C14B C15B 1(4) . . . . ?
O1B C13B C14B C15B 174(2) . . . . ?
F11B C14B C15B F12B 3(4) . . . . ?
C13B C14B C15B F12B 178.5(17) . . . . ?
F11B C14B C15B C16B -180(2) . . . . ?
C13B C14B C15B C16B -5(4) . . . . ?
F12B C15B C16B F13B -4(4) . . . . ?
C14B C15B C16B F13B 179(3) . . . . ?
F12B C15B C16B C17B -177(2) . . . . ?
C14B C15B C16B C17B 6(4) . . . . ?
C15B C16B C17B F14B 179(2) . . . . ?
F13B C16B C17B F14B 6(3) . . . . ?
C15B C16B C17B C18B -4(4) . . . . ?
F13B C16B C17B C18B -178(2) . . . . ?
O1B C13B C18B F15B 10(4) . . . . ?
C14B C13B C18B F15B -177(2) . . . . ?
O1B C13B C18B C17B -171(2) . . . . ?
C14B C13B C18B C17B 1(4) . . . . ?
F14B C17B C18B F15B -4(4) . . . . ?
C16B C17B C18B F15B 179(3) . . . . ?
F14B C17B C18B C13B 177(2) . . . . ?
C16B C17B C18B C13B 0(4) . . . . ?
O1B P1B C19B C20B 136.5(16) . . . . ?
C7A P1B C19B C20B -115.8(16) . . . . ?
C1B P1B C19B C20B 8.2(19) . . . . ?
O1B P1B C19B C24B -46(2) . . . . ?
C7A P1B C19B C24B 62(2) . . . . ?
C1B P1B C19B C24B -174(2) . . . . ?
C24B C19B C20B F10B -178.4(18) . . . . ?
P1B C19B C20B F10B -1(2) . . . . ?
C24B C19B C20B C21B 2(3) . . . . ?
P1B C19B C20B C21B -179.8(13) . . . . ?
F10B C20B C21B C22B 178(2) . . . . ?
C19B C20B C21B C22B -3(3) . . . . ?
F10B C20B C21B F9B -2(2) . . . . ?
C19B C20B C21B F9B 177.1(14) . . . . ?
F9B C21B C22B F8B -1(4) . . . . ?
C20B C21B C22B F8B 179(2) . . . . ?
F9B C21B C22B C23B -180(2) . . . . ?
C20B C21B C22B C23B 0(4) . . . . ?
F8B C22B C23B F7B 2(4) . . . . ?
C21B C22B C23B F7B -179(2) . . . . ?
F8B C22B C23B C24B -177(3) . . . . ?
C21B C22B C23B C24B 2(4) . . . . ?
F7B C23B C24B F6B -5(4) . . . . ?
C22B C23B C24B F6B 173(3) . . . . ?
F7B C23B C24B C19B 179(3) . . . . ?
C22B C23B C24B C19B -3(4) . . . . ?
C20B C19B C24B F6B -176(2) . . . . ?
P1B C19B C24B F6B 6(4) . . . . ?
C20B C19B C24B C23B 0(4) . . . . ?
P1B C19B C24B C23B -178(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.46
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.065
