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

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

data_tb4
_database_code_depnum_ccdc_archive 'CCDC 1043635'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47.50 H62.50 F6 N1.50 O6.50 P'
_chemical_formula_weight         903.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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/c

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

_cell_length_a                   15.9874(6)
_cell_length_b                   18.0758(4)
_cell_length_c                   18.1871(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.850(4)
_cell_angle_gamma                90.00
_cell_volume                     5002.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8547
_cell_measurement_theta_min      3.7710
_cell_measurement_theta_max      62.6850


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1916
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Agilent Gemini S ultra sapharie CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23136
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         62.68
_reflns_number_total             7965
_reflns_number_gt                6021
_reflns_threshold_expression     >2sigma(I)

_chemical_absolute_configuration rm

_computing_cell_refinement       'CrysAlis PRO '
_computing_data_collection       'CrysAlis PRO '
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XP (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'

_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. 
PLAT360_ALERT_2_A Short  C(sp3)-C(sp3) Bond  C13 - C14  ... 1.15 Ang
response: the side chain containing C13 and C14 is extremely disordered.
;

_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)+(0.2000P)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         7965
_refine_ls_number_parameters     639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.3221
_refine_ls_wR_factor_gt          0.2874
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_restrained_S_all      1.349
_refine_ls_shift/su_max          0.002
_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
O1 O 0.89351(17) 0.25277(11) -0.05041(12) 0.0560(6) Uani 1 1 d . . .
O2 O 1.09762(18) 0.18098(15) -0.04170(15) 0.0688(7) Uani 1 1 d . . .
O3 O 1.0000 0.00309(15) 0.2500 0.0583(8) Uani 1 2 d S . .
O4 O 0.7826(3) -0.03160(17) 0.1323(3) 0.1047(12) Uani 1 1 d . . .
O5 O 0.71353(18) 0.38147(15) -0.09206(19) 0.0789(8) Uani 1 1 d . . .
O6 O 1.0000 0.48495(14) 0.2500 0.0554(8) Uani 1 2 d S . .
O7 O 1.17694(16) 0.47262(14) 0.18148(14) 0.0624(6) Uani 1 1 d . . .
N1 N 0.9327(2) 0.25572(14) 0.19033(17) 0.0648(8) Uani 1 1 d . . .
P1 P 0.69096(7) 0.20179(6) 0.26487(7) 0.0767(4) Uani 1 1 d . . .
C1 C 1.0571(2) 0.05173(16) 0.09991(17) 0.0523(8) Uani 1 1 d . . .
H1A H 1.0884 0.0228 0.1416 0.063 Uiso 1 1 calc R . .
C2 C 1.1027(2) 0.09477(18) 0.06323(18) 0.0553(8) Uani 1 1 d . . .
H2A H 1.1638 0.0954 0.0806 0.066 Uiso 1 1 calc R . .
C3 C 1.0565(2) 0.13823(16) -0.00119(17) 0.0529(8) Uani 1 1 d . . .
C4 C 0.9660(2) 0.13928(15) -0.02592(16) 0.0499(7) Uani 1 1 d . . .
C5 C 0.8268(3) 0.09675(19) -0.0074(2) 0.0642(9) Uani 1 1 d . . .
H5A H 0.7956 0.1260 -0.0487 0.077 Uiso 1 1 calc R . .
C6 C 0.7812(3) 0.0561(2) 0.0314(3) 0.0752(11) Uani 1 1 d . . .
H6A H 0.7202 0.0583 0.0165 0.090 Uiso 1 1 calc R . .
C7 C 0.8274(3) 0.01072(19) 0.0941(3) 0.0709(10) Uani 1 1 d . . .
C8 C 0.9170(3) 0.00614(15) 0.11598(19) 0.0561(8) Uani 1 1 d . . .
C9 C 0.9651(2) 0.04982(15) 0.07683(16) 0.0482(7) Uani 1 1 d . . .
C10 C 0.9189(2) 0.09562(15) 0.01326(16) 0.0493(7) Uani 1 1 d . . .
C11 C 0.9638(3) -0.04191(16) 0.18235(18) 0.0612(9) Uani 1 1 d . . .
H11A H 0.9233 -0.0778 0.1920 0.073 Uiso 1 1 calc R . .
H11B H 1.0106 -0.0686 0.1703 0.073 Uiso 1 1 calc R . .
C12 C 0.7066(6) -0.0120(4) 0.1400(7) 0.171(5) Uani 1 1 d . . .
H12A H 0.6650 -0.0062 0.0888 0.206 Uiso 1 1 calc R . .
H12B H 0.7137 0.0361 0.1648 0.206 Uiso 1 1 calc R . .
C13 C 0.6688(8) -0.0616(7) 0.1834(9) 0.214(7) Uani 1 1 d . . .
H13A H 0.6141 -0.0395 0.1848 0.257 Uiso 1 1 calc R . .
H13B H 0.6535 -0.1067 0.1533 0.257 Uiso 1 1 calc R . .
C14 C 0.7067(9) -0.0790(12) 0.2457(6) 0.279(11) Uani 1 1 d . . .
H14A H 0.7221 -0.0345 0.2768 0.335 Uiso 1 1 calc R . .
H14B H 0.7611 -0.1024 0.2452 0.335 Uiso 1 1 calc R . .
C15 C 0.6556(10) -0.1352(14) 0.2884(8) 0.405(19) Uani 1 1 d . . .
H15A H 0.6934 -0.1465 0.3393 0.486 Uiso 1 1 calc R . .
H15B H 0.6407 -0.1800 0.2589 0.486 Uiso 1 1 calc R . .
H15C H 0.6030 -0.1119 0.2919 0.486 Uiso 1 1 calc R . .
C16 C 1.1920(3) 0.1830(2) -0.0185(2) 0.0712(10) Uani 1 1 d . . .
H16A H 1.2154 0.1331 -0.0115 0.085 Uiso 1 1 calc R . .
H16B H 1.2145 0.2092 0.0302 0.085 Uiso 1 1 calc R . .
C17 C 1.2196(4) 0.2219(3) -0.0803(4) 0.0987(15) Uani 1 1 d . . .
H17A H 1.2833 0.2244 -0.0633 0.118 Uiso 1 1 calc R . .
H17B H 1.2023 0.1912 -0.1262 0.118 Uiso 1 1 calc R . .
C18 C 1.1866(4) 0.2960(3) -0.1027(4) 0.0998(15) Uani 1 1 d . . .
H18A H 1.2042 0.3281 -0.0578 0.120 Uiso 1 1 calc R . .
H18B H 1.1229 0.2947 -0.1210 0.120 Uiso 1 1 calc R . .
C19 C 1.2201(4) 0.3284(3) -0.1656(4) 0.1083(18) Uani 1 1 d . . .
H19A H 1.1962 0.3771 -0.1787 0.163 Uiso 1 1 calc R . .
H19B H 1.2021 0.2973 -0.2106 0.163 Uiso 1 1 calc R . .
H19C H 1.2831 0.3312 -0.1474 0.163 Uiso 1 1 calc R . .
C20 C 0.9188(2) 0.19168(17) -0.08864(17) 0.0545(8) Uani 1 1 d . . .
H20A H 0.9572 0.2079 -0.1177 0.065 Uiso 1 1 calc R . .
H20B H 0.8675 0.1681 -0.1238 0.065 Uiso 1 1 calc R . .
C21 C 0.8688(2) 0.31817(18) -0.09675(19) 0.0561(8) Uani 1 1 d . . .
H21A H 0.8116 0.3119 -0.1349 0.067 Uiso 1 1 calc R . .
H21B H 0.9115 0.3293 -0.1232 0.067 Uiso 1 1 calc R . .
C22 C 0.8661(2) 0.37908(16) -0.04098(19) 0.0528(8) Uani 1 1 d . . .
C23 C 0.7873(2) 0.40649(17) -0.0378(2) 0.0599(8) Uani 1 1 d . . .
C24 C 0.7851(2) 0.45806(18) 0.0198(2) 0.0637(9) Uani 1 1 d . . .
H24A H 0.7314 0.4768 0.0213 0.076 Uiso 1 1 calc R . .
C25 C 0.8607(2) 0.48057(16) 0.0730(2) 0.0571(8) Uani 1 1 d . . .
H25A H 0.8576 0.5135 0.1114 0.069 Uiso 1 1 calc R . .
C26 C 1.0238(2) 0.47841(15) 0.12822(18) 0.0488(7) Uani 1 1 d . . .
C27 C 1.1032(2) 0.44975(17) 0.12530(19) 0.0520(7) Uani 1 1 d . . .
C28 C 1.1051(2) 0.39876(17) 0.06639(18) 0.0512(7) Uani 1 1 d . . .
H28A H 1.1586 0.3803 0.0644 0.061 Uiso 1 1 calc R . .
C29 C 1.0295(2) 0.37670(16) 0.01293(17) 0.0495(7) Uani 1 1 d . . .
H29A H 1.0324 0.3430 -0.0249 0.059 Uiso 1 1 calc R . .
C30 C 0.9459(2) 0.40368(15) 0.01312(17) 0.0465(7) Uani 1 1 d . . .
C31 C 0.9444(2) 0.45524(15) 0.07182(19) 0.0500(7) Uani 1 1 d . . .
C32 C 1.0214(2) 0.52894(15) 0.1926(2) 0.0551(8) Uani 1 1 d . . .
H32A H 1.0781 0.5525 0.2145 0.066 Uiso 1 1 calc R . .
H32B H 0.9774 0.5671 0.1736 0.066 Uiso 1 1 calc R . .
C33 C 1.2616(2) 0.4478(2) 0.1777(2) 0.0670(9) Uani 1 1 d . . .
H33A H 1.2678 0.4593 0.1276 0.080 Uiso 1 1 calc R . .
H33B H 1.2669 0.3946 0.1853 0.080 Uiso 1 1 calc R . .
C34 C 1.3318(3) 0.4869(3) 0.2406(3) 0.0778(11) Uani 1 1 d . . .
H34A H 1.3887 0.4748 0.2349 0.093 Uiso 1 1 calc R . .
H34B H 1.3235 0.5399 0.2331 0.093 Uiso 1 1 calc R . .
C35 C 1.3334(3) 0.4683(3) 0.3215(3) 0.0852(12) Uani 1 1 d . . .
H35A H 1.3391 0.4152 0.3286 0.102 Uiso 1 1 calc R . .
H35B H 1.2779 0.4829 0.3284 0.102 Uiso 1 1 calc R . .
C36 C 1.4073(4) 0.5056(4) 0.3826(4) 0.1070(17) Uani 1 1 d . . .
H36A H 1.4045 0.4922 0.4329 0.161 Uiso 1 1 calc R . .
H36B H 1.4018 0.5583 0.3764 0.161 Uiso 1 1 calc R . .
H36C H 1.4626 0.4901 0.3775 0.161 Uiso 1 1 calc R . .
C37 C 0.6287(3) 0.3950(3) -0.0830(4) 0.0950(15) Uani 1 1 d . . .
H37A H 0.5839 0.3879 -0.1323 0.114 Uiso 1 1 calc R . .
H37B H 0.6258 0.4460 -0.0675 0.114 Uiso 1 1 calc R . .
C38 C 0.6106(5) 0.3471(4) -0.0266(5) 0.127(2) Uani 1 1 d . . .
H38A H 0.5532 0.3593 -0.0223 0.152 Uiso 1 1 calc R . .
H38B H 0.6537 0.3562 0.0232 0.152 Uiso 1 1 calc R . .
C39 C 0.6122(7) 0.2625(4) -0.0467(7) 0.166(4) Uani 1 1 d . . .
H39A H 0.6629 0.2518 -0.0636 0.200 Uiso 1 1 calc R . .
H39B H 0.6161 0.2328 -0.0014 0.200 Uiso 1 1 calc R . .
C47 C 0.9533(4) 0.17866(18) 0.2208(2) 0.0859(15) Uani 1 1 d . . .
H47A H 0.9506 0.1448 0.1787 0.103 Uiso 1 1 calc R . .
H47B H 0.9109 0.1627 0.2459 0.103 Uiso 1 1 calc R . .
C48 C 1.0111(3) 0.2856(2) 0.1720(2) 0.0740(11) Uani 1 1 d . . .
H48A H 0.9951 0.3300 0.1408 0.089 Uiso 1 1 calc R . .
H48B H 1.0326 0.2494 0.1428 0.089 Uiso 1 1 calc R . .
C49 C 0.9166(3) 0.3037(2) 0.2521(2) 0.0674(10) Uani 1 1 d . . .
H49A H 0.8591 0.2935 0.2572 0.081 Uiso 1 1 calc R . .
H49B H 0.9192 0.3555 0.2391 0.081 Uiso 1 1 calc R . .
C50 C 0.8537(4) 0.2573(3) 0.1192(3) 0.0848(13) Uani 1 1 d . . .
H50A H 0.8646 0.2267 0.0799 0.127 Uiso 1 1 calc R . .
H50B H 0.8429 0.3072 0.1006 0.127 Uiso 1 1 calc R . .
H50C H 0.8033 0.2390 0.1316 0.127 Uiso 1 1 calc R . .
C40 C 0.5302(14) 0.2447(10) -0.1091(12) 0.157(6) Uiso 0.50 1 d P . .
H40A H 0.5297 0.1930 -0.1215 0.235 Uiso 0.50 1 calc PR . .
H40B H 0.5275 0.2735 -0.1542 0.235 Uiso 0.50 1 calc PR . .
H40C H 0.4804 0.2560 -0.0922 0.235 Uiso 0.50 1 calc PR . .
C41 C 0.4686(11) 0.0969(9) 0.4989(9) 0.127(4) Uiso 0.50 1 d P . .
C42 C 0.5048(9) 0.0900(8) 0.4615(9) 0.083(3) Uiso 0.50 1 d P . .
C43 C 0.5458(17) 0.0727(18) 0.386(2) 0.179(19) Uani 0.50 1 d P . .
C44 C 0.5750(10) -0.0078(8) 0.3693(9) 0.122(4) Uiso 0.50 1 d P . .
O9 O 0.538(3) 0.0681(17) 0.417(3) 0.162(18) Uani 0.25 1 d P . .
O9A O 0.550(3) 0.104(2) 0.458(2) 0.201(18) Uani 0.25 1 d P . .
C45 C 0.5836(4) 0.3532(4) 0.4279(4) 0.1026(16) Uani 1 1 d . . .
C46 C 0.5197(6) 0.2969(6) 0.3886(8) 0.210(6) Uani 1 1 d . . .
H46A H 0.5154 0.2599 0.4251 0.315 Uiso 1 1 calc R . .
H46B H 0.5385 0.2742 0.3486 0.315 Uiso 1 1 calc R . .
H46C H 0.4634 0.3196 0.3663 0.315 Uiso 1 1 calc R . .
N2 N 0.6327(5) 0.3939(4) 0.4567(4) 0.0765(19) Uani 0.50 1 d P . .
F1 F 0.7702(4) 0.2445(3) 0.3255(4) 0.0975(17) Uani 0.70 1 d P . .
F1' F 0.7932(9) 0.2105(8) 0.3145(10) 0.100(5) Uani 0.30 1 d P . .
F2 F 0.7627(4) 0.1545(3) 0.2424(4) 0.1252(16) Uani 0.80 1 d P . .
F2' F 0.698(2) 0.1691(13) 0.1923(14) 0.137(7) Uani 0.20 1 d P . .
F3 F 0.6137(4) 0.1645(3) 0.2028(5) 0.137(3) Uani 0.70 1 d P . .
F3' F 0.5852(8) 0.1998(13) 0.2377(10) 0.130(5) Uani 0.30 1 d P . .
F4 F 0.6270(4) 0.2589(4) 0.2836(5) 0.144(2) Uani 0.75 1 d P . .
F4' F 0.6757(11) 0.2314(15) 0.3431(8) 0.153(8) Uani 0.25 1 d P . .
F5 F 0.6961(16) 0.2738(9) 0.2243(15) 0.144(11) Uani 0.30 1 d P . .
F5' F 0.7012(6) 0.2600(5) 0.2017(5) 0.105(3) Uani 0.70 1 d P . .
F6 F 0.698(2) 0.1212(14) 0.2941(15) 0.186(12) Uani 0.30 1 d P . .
F6' F 0.6862(4) 0.1425(5) 0.3257(4) 0.122(3) Uani 0.70 1 d P . .


_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
O1 C20 1.428(4) . ?
O1 C21 1.435(4) . ?
O2 C3 1.368(4) . ?
O2 C16 1.438(5) . ?
O3 C11 1.440(3) . ?
O3 C11 1.440(3) 2_755 ?
O4 C12 1.314(8) . ?
O4 C7 1.373(5) . ?
O5 C23 1.362(5) . ?
O5 C37 1.436(5) . ?
O6 C32 1.434(3) 2_755 ?
O6 C32 1.434(3) . ?
O7 C27 1.366(4) . ?
O7 C33 1.447(5) . ?
N1 C48 1.495(5) . ?
N1 C47 1.498(4) . ?
N1 C49 1.501(4) . ?
N1 C50 1.506(6) . ?
P1 F2' 1.484(17) . ?
P1 F5 1.511(17) . ?
P1 F6 1.54(3) . ?
P1 F3 1.549(5) . ?
P1 F6' 1.559(6) . ?
P1 F4 1.563(5) . ?
P1 F2 1.582(5) . ?
P1 F1 1.600(6) . ?
P1 F5' 1.602(8) . ?
P1 F4' 1.608(13) . ?
P1 F3' 1.611(12) . ?
P1 F1' 1.615(14) . ?
C1 C2 1.371(5) . ?
C1 C9 1.401(5) . ?
C2 C3 1.416(5) . ?
C3 C4 1.376(5) . ?
C4 C10 1.424(5) . ?
C4 C20 1.497(4) . ?
C5 C6 1.372(6) . ?
C5 C10 1.405(5) . ?
C6 C7 1.414(6) . ?
C7 C8 1.367(6) . ?
C8 C9 1.434(5) . ?
C8 C11 1.489(5) . ?
C9 C10 1.429(4) . ?
C12 C13 1.444(10) . ?
C13 C14 1.152(15) . ?
C14 C15 1.639(15) . ?
C16 C17 1.502(7) . ?
C17 C18 1.452(8) . ?
C18 C19 1.521(7) . ?
C21 C22 1.506(5) . ?
C22 C23 1.371(5) . ?
C22 C30 1.423(5) . ?
C23 C24 1.411(6) . ?
C24 C25 1.360(5) . ?
C25 C31 1.421(5) . ?
C26 C27 1.388(5) . ?
C26 C31 1.428(5) . ?
C26 C32 1.495(5) . ?
C27 C28 1.420(5) . ?
C28 C29 1.358(5) . ?
C29 C30 1.423(4) . ?
C30 C31 1.423(5) . ?
C33 C34 1.511(6) . ?
C34 C35 1.503(7) . ?
C35 C36 1.510(7) . ?
C37 C38 1.438(9) . ?
C38 C39 1.574(11) . ?
C39 C40 1.48(2) . ?
C47 C47 1.545(11) 2_755 ?
C48 C49 1.540(6) 2_755 ?
C49 C48 1.540(6) 2_755 ?
C41 C42 1.028(18) . ?
C41 O9A 1.69(6) . ?
C42 O9A 0.79(5) . ?
C42 O9 1.17(6) . ?
C42 C43 1.73(3) . ?
C43 O9 0.62(6) . ?
C43 O9A 1.42(7) . ?
C43 C44 1.58(4) . ?
C44 O9 1.81(5) . ?
O9 O9A 0.97(6) . ?
C45 N2 1.087(8) . ?
C45 C46 1.464(9) . ?
F1 F1' 0.774(14) . ?
F1 F4' 1.65(2) . ?
F1' F2 1.610(19) . ?
F2 F2' 1.18(3) . ?
F2 F6 1.70(3) . ?
F2' F3 1.43(2) . ?
F2' F5' 1.65(2) . ?
F3 F3' 1.093(18) . ?
F3' F4 1.39(2) . ?
F4 F4' 1.229(18) . ?
F4' F6' 1.66(3) . ?
F5 F5' 0.51(3) . ?
F6 F6' 0.76(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 O1 C21 114.8(2) . . ?
C3 O2 C16 119.4(3) . . ?
C11 O3 C11 111.2(3) . 2_755 ?
C12 O4 C7 123.1(4) . . ?
C23 O5 C37 119.9(4) . . ?
C32 O6 C32 112.7(3) 2_755 . ?
C27 O7 C33 118.4(3) . . ?
C48 N1 C47 108.3(3) . . ?
C48 N1 C49 107.8(3) . . ?
C47 N1 C49 109.2(3) . . ?
C48 N1 C50 109.9(3) . . ?
C47 N1 C50 111.5(3) . . ?
C49 N1 C50 110.0(3) . . ?
F2' P1 F5 83.0(13) . . ?
F2' P1 F6 84.9(13) . . ?
F5 P1 F6 166.5(15) . . ?
F2' P1 F3 56.1(11) . . ?
F5 P1 F3 99.7(9) . . ?
F6 P1 F3 78.4(11) . . ?
F2' P1 F6' 113.1(10) . . ?
F5 P1 F6' 163.9(11) . . ?
F6 P1 F6' 28.5(9) . . ?
F3 P1 F6' 91.0(4) . . ?
F2' P1 F4 133.9(13) . . ?
F5 P1 F4 71.0(11) . . ?
F6 P1 F4 122.3(12) . . ?
F3 P1 F4 91.0(4) . . ?
F6' P1 F4 97.0(4) . . ?
F2' P1 F2 44.9(12) . . ?
F5 P1 F2 100.8(11) . . ?
F6 P1 F2 66.1(12) . . ?
F3 P1 F2 93.2(4) . . ?
F6' P1 F2 90.5(4) . . ?
F4 P1 F2 171.3(3) . . ?
F2' P1 F1 122.9(11) . . ?
F5 P1 F1 76.7(9) . . ?
F6 P1 F1 105.0(11) . . ?
F3 P1 F1 176.5(4) . . ?
F6' P1 F1 92.5(3) . . ?
F4 P1 F1 87.9(4) . . ?
F2 P1 F1 87.5(3) . . ?
F2' P1 F5' 64.6(10) . . ?
F5 P1 F5' 18.5(11) . . ?
F6 P1 F5' 148.6(11) . . ?
F3 P1 F5' 89.8(5) . . ?
F6' P1 F5' 176.4(4) . . ?
F4 P1 F5' 86.5(4) . . ?
F2 P1 F5' 85.9(4) . . ?
F1 P1 F5' 86.8(4) . . ?
F2' P1 F4' 174.5(13) . . ?
F5 P1 F4' 101.0(14) . . ?
F6 P1 F4' 91.5(13) . . ?
F3 P1 F4' 119.2(8) . . ?
F6' P1 F4' 63.1(10) . . ?
F4 P1 F4' 45.6(7) . . ?
F2 P1 F4' 136.7(7) . . ?
F1 P1 F4' 62.1(7) . . ?
F5' P1 F4' 119.5(11) . . ?
F2' P1 F3' 94.7(14) . . ?
F5 P1 F3' 94.5(11) . . ?
F6 P1 F3' 92.5(14) . . ?
F3 P1 F3' 40.4(7) . . ?
F6' P1 F3' 85.8(6) . . ?
F4 P1 F3' 52.1(8) . . ?
F2 P1 F3' 133.2(9) . . ?
F1 P1 F3' 139.2(9) . . ?
F5' P1 F3' 97.1(6) . . ?
F4' P1 F3' 81.4(9) . . ?
F2' P1 F1' 101.1(14) . . ?
F5 P1 F1' 89.5(10) . . ?
F6 P1 F1' 86.8(13) . . ?
F3 P1 F1' 153.4(7) . . ?
F6' P1 F1' 86.1(5) . . ?
F4 P1 F1' 115.6(7) . . ?
F2 P1 F1' 60.5(7) . . ?
F1 P1 F1' 27.8(5) . . ?
F5' P1 F1' 91.6(6) . . ?
F4' P1 F1' 82.8(8) . . ?
F3' P1 F1' 164.1(10) . . ?
C2 C1 C9 122.3(3) . . ?
C1 C2 C3 119.8(3) . . ?
O2 C3 C4 116.5(3) . . ?
O2 C3 C2 122.9(3) . . ?
C4 C3 C2 120.5(3) . . ?
C3 C4 C10 119.5(3) . . ?
C3 C4 C20 119.5(3) . . ?
C10 C4 C20 120.8(3) . . ?
C6 C5 C10 122.2(4) . . ?
C5 C6 C7 119.8(4) . . ?
C8 C7 O4 118.7(4) . . ?
C8 C7 C6 120.8(3) . . ?
O4 C7 C6 120.5(4) . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 C11 119.6(3) . . ?
C9 C8 C11 120.7(3) . . ?
C1 C9 C10 117.5(3) . . ?
C1 C9 C8 122.6(3) . . ?
C10 C9 C8 119.9(3) . . ?
C5 C10 C4 122.1(3) . . ?
C5 C10 C9 117.6(3) . . ?
C4 C10 C9 120.3(3) . . ?
O3 C11 C8 109.5(2) . . ?
O4 C12 C13 116.5(7) . . ?
C14 C13 C12 121.7(16) . . ?
C13 C14 C15 116.5(12) . . ?
O2 C16 C17 108.3(4) . . ?
C18 C17 C16 118.5(5) . . ?
C17 C18 C19 112.6(5) . . ?
O1 C20 C4 105.7(2) . . ?
O1 C21 C22 105.4(2) . . ?
C23 C22 C30 119.9(3) . . ?
C23 C22 C21 120.5(3) . . ?
C30 C22 C21 119.3(3) . . ?
O5 C23 C22 116.9(3) . . ?
O5 C23 C24 122.9(3) . . ?
C22 C23 C24 120.2(3) . . ?
C25 C24 C23 120.5(3) . . ?
C24 C25 C31 121.9(3) . . ?
C27 C26 C31 119.0(3) . . ?
C27 C26 C32 120.1(3) . . ?
C31 C26 C32 120.7(3) . . ?
O7 C27 C26 116.6(3) . . ?
O7 C27 C28 123.3(3) . . ?
C26 C27 C28 120.1(3) . . ?
C29 C28 C27 120.7(3) . . ?
C28 C29 C30 121.9(3) . . ?
C22 C30 C31 120.4(3) . . ?
C22 C30 C29 122.3(3) . . ?
C31 C30 C29 117.2(3) . . ?
C25 C31 C30 117.1(3) . . ?
C25 C31 C26 121.9(3) . . ?
C30 C31 C26 121.0(3) . . ?
O6 C32 C26 107.5(2) . . ?
O7 C33 C34 107.9(3) . . ?
C35 C34 C33 114.9(3) . . ?
C34 C35 C36 113.3(4) . . ?
O5 C37 C38 112.6(5) . . ?
C37 C38 C39 113.5(7) . . ?
C40 C39 C38 108.4(11) . . ?
N1 C47 C47 108.1(3) . 2_755 ?
N1 C48 C49 109.0(3) . 2_755 ?
N1 C49 C48 107.2(3) . 2_755 ?
C42 C41 O9A 18.6(19) . . ?
O9A C42 C41 137(5) . . ?
O9A C42 O9 56(4) . . ?
C41 C42 O9 166(3) . . ?
O9A C42 C43 54(4) . . ?
C41 C42 C43 168(2) . . ?
O9 C42 C43 11(2) . . ?
O9 C43 O9A 34(5) . . ?
O9 C43 C44 102(6) . . ?
O9A C43 C44 128(3) . . ?
O9 C43 C42 21(5) . . ?
O9A C43 C42 26.7(18) . . ?
C44 C43 C42 121.4(16) . . ?
C43 C44 O9 19.6(16) . . ?
C43 O9 O9A 124(7) . . ?
C43 O9 C42 149(7) . . ?
O9A O9 C42 42(5) . . ?
C43 O9 C44 59(6) . . ?
O9A O9 C44 149(5) . . ?
C42 O9 C44 151(3) . . ?
C42 O9A O9 82(5) . . ?
C42 O9A C43 99(4) . . ?
O9 O9A C43 21(3) . . ?
C42 O9A C41 25(3) . . ?
O9 O9A C41 107(5) . . ?
C43 O9A C41 124(3) . . ?
N2 C45 C46 178.2(7) . . ?
F1' F1 P1 77.1(14) . . ?
F1' F1 F4' 118.2(17) . . ?
P1 F1 F4' 59.2(6) . . ?
F1 F1' F2 131.4(18) . . ?
F1 F1' P1 75.0(13) . . ?
F2 F1' P1 58.7(6) . . ?
F2' F2 P1 63.1(8) . . ?
F2' F2 F1' 117.7(11) . . ?
P1 F2 F1' 60.8(5) . . ?
F2' F2 F6 88.5(14) . . ?
P1 F2 F6 55.9(9) . . ?
F1' F2 F6 81.8(10) . . ?
F2 F2' F3 121.6(15) . . ?
F2 F2' P1 72.0(12) . . ?
F3 F2' P1 64.3(7) . . ?
F2 F2' F5' 98.9(17) . . ?
F3 F2' F5' 92.3(14) . . ?
P1 F2' F5' 61.2(8) . . ?
F3' F3 F2' 128.7(13) . . ?
F3' F3 P1 72.8(8) . . ?
F2' F3 P1 59.6(9) . . ?
F3 F3' F4 125.9(12) . . ?
F3 F3' P1 66.8(7) . . ?
F4 F3' P1 62.2(6) . . ?
F4' F4 F3' 106.0(14) . . ?
F4' F4 P1 69.1(7) . . ?
F3' F4 P1 65.7(6) . . ?
F4 F4' P1 65.3(7) . . ?
F4 F4' F6' 107.3(11) . . ?
P1 F4' F6' 57.0(6) . . ?
F4 F4' F1 98.1(15) . . ?
P1 F4' F1 58.8(6) . . ?
F6' F4' F1 87.2(8) . . ?
F5' F5 P1 91(3) . . ?
F5 F5' P1 71(3) . . ?
F5 F5' F2' 125(3) . . ?
P1 F5' F2' 54.2(7) . . ?
F6' F6 P1 77(2) . . ?
F6' F6 F2 125(3) . . ?
P1 F6 F2 58.0(9) . . ?
F6 F6' P1 75(2) . . ?
F6 F6' F4' 134(2) . . ?
P1 F6' F4' 59.9(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
C9 C1 C2 C3 -1.1(4) . . . . ?
C16 O2 C3 C4 179.4(3) . . . . ?
C16 O2 C3 C2 -0.4(5) . . . . ?
C1 C2 C3 O2 -178.3(3) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
O2 C3 C4 C10 179.5(3) . . . . ?
C2 C3 C4 C10 -0.7(4) . . . . ?
O2 C3 C4 C20 -6.3(4) . . . . ?
C2 C3 C4 C20 173.5(3) . . . . ?
C10 C5 C6 C7 -0.5(6) . . . . ?
C12 O4 C7 C8 151.2(8) . . . . ?
C12 O4 C7 C6 -31.0(9) . . . . ?
C5 C6 C7 C8 -0.8(6) . . . . ?
C5 C6 C7 O4 -178.5(4) . . . . ?
O4 C7 C8 C9 180.0(3) . . . . ?
C6 C7 C8 C9 2.2(5) . . . . ?
O4 C7 C8 C11 -2.5(5) . . . . ?
C6 C7 C8 C11 179.8(3) . . . . ?
C2 C1 C9 C10 -0.8(4) . . . . ?
C2 C1 C9 C8 -178.6(3) . . . . ?
C7 C8 C9 C1 175.4(3) . . . . ?
C11 C8 C9 C1 -2.2(4) . . . . ?
C7 C8 C9 C10 -2.4(4) . . . . ?
C11 C8 C9 C10 -180.0(2) . . . . ?
C6 C5 C10 C4 -178.4(3) . . . . ?
C6 C5 C10 C9 0.3(5) . . . . ?
C3 C4 C10 C5 177.4(3) . . . . ?
C20 C4 C10 C5 3.3(4) . . . . ?
C3 C4 C10 C9 -1.3(4) . . . . ?
C20 C4 C10 C9 -175.4(3) . . . . ?
C1 C9 C10 C5 -176.7(3) . . . . ?
C8 C9 C10 C5 1.2(4) . . . . ?
C1 C9 C10 C4 2.0(4) . . . . ?
C8 C9 C10 C4 179.9(2) . . . . ?
C11 O3 C11 C8 172.7(4) 2_755 . . . ?
C7 C8 C11 O3 -101.3(4) . . . . ?
C9 C8 C11 O3 76.2(4) . . . . ?
C7 O4 C12 C13 -178.6(10) . . . . ?
O4 C12 C13 C14 56(2) . . . . ?
C12 C13 C14 C15 179.6(15) . . . . ?
C3 O2 C16 C17 169.6(4) . . . . ?
O2 C16 C17 C18 55.9(6) . . . . ?
C16 C17 C18 C19 179.9(5) . . . . ?
C21 O1 C20 C4 163.8(3) . . . . ?
C3 C4 C20 O1 -99.9(3) . . . . ?
C10 C4 C20 O1 74.2(3) . . . . ?
C20 O1 C21 C22 -166.9(3) . . . . ?
O1 C21 C22 C23 -106.1(3) . . . . ?
O1 C21 C22 C30 68.6(3) . . . . ?
C37 O5 C23 C22 166.8(3) . . . . ?
C37 O5 C23 C24 -13.1(5) . . . . ?
C30 C22 C23 O5 179.0(3) . . . . ?
C21 C22 C23 O5 -6.4(4) . . . . ?
C30 C22 C23 C24 -1.1(5) . . . . ?
C21 C22 C23 C24 173.5(3) . . . . ?
O5 C23 C24 C25 179.3(3) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C23 C24 C25 C31 1.8(5) . . . . ?
C33 O7 C27 C26 -176.1(3) . . . . ?
C33 O7 C27 C28 4.5(4) . . . . ?
C31 C26 C27 O7 -178.7(2) . . . . ?
C32 C26 C27 O7 -2.7(4) . . . . ?
C31 C26 C27 C28 0.7(4) . . . . ?
C32 C26 C27 C28 176.8(3) . . . . ?
O7 C27 C28 C29 178.5(3) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C23 C22 C30 C31 1.6(4) . . . . ?
C21 C22 C30 C31 -173.1(3) . . . . ?
C23 C22 C30 C29 179.5(3) . . . . ?
C21 C22 C30 C29 4.8(4) . . . . ?
C28 C29 C30 C22 -177.8(3) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C24 C25 C31 C30 -1.3(4) . . . . ?
C24 C25 C31 C26 -179.4(3) . . . . ?
C22 C30 C31 C25 -0.4(4) . . . . ?
C29 C30 C31 C25 -178.4(2) . . . . ?
C22 C30 C31 C26 177.7(2) . . . . ?
C29 C30 C31 C26 -0.3(4) . . . . ?
C27 C26 C31 C25 177.9(3) . . . . ?
C32 C26 C31 C25 1.9(4) . . . . ?
C27 C26 C31 C30 -0.1(4) . . . . ?
C32 C26 C31 C30 -176.2(2) . . . . ?
C32 O6 C32 C26 -168.4(3) 2_755 . . . ?
C27 C26 C32 O6 -96.6(3) . . . . ?
C31 C26 C32 O6 79.4(3) . . . . ?
C27 O7 C33 C34 174.0(3) . . . . ?
O7 C33 C34 C35 64.5(5) . . . . ?
C33 C34 C35 C36 177.1(4) . . . . ?
C23 O5 C37 C38 -76.4(6) . . . . ?
O5 C37 C38 C39 -59.7(8) . . . . ?
C37 C38 C39 C40 -75.6(12) . . . . ?
C48 N1 C47 C47 44.5(5) . . . 2_755 ?
C49 N1 C47 C47 -72.7(5) . . . 2_755 ?
C50 N1 C47 C47 165.5(4) . . . 2_755 ?
C47 N1 C48 C49 -73.4(4) . . . 2_755 ?
C49 N1 C48 C49 44.7(4) . . . 2_755 ?
C50 N1 C48 C49 164.6(3) . . . 2_755 ?
C48 N1 C49 C48 -73.2(3) . . . 2_755 ?
C47 N1 C49 C48 44.3(4) . . . 2_755 ?
C50 N1 C49 C48 167.0(3) . . . 2_755 ?
O9A C41 C42 O9 151(12) . . . . ?
O9A C41 C42 C43 -160(12) . . . . ?
O9A C42 C43 O9 94(13) . . . . ?
C41 C42 C43 O9 -103(16) . . . . ?
C41 C42 C43 O9A 163(10) . . . . ?
O9 C42 C43 O9A -94(13) . . . . ?
O9A C42 C43 C44 112(5) . . . . ?
C41 C42 C43 C44 -85(9) . . . . ?
O9 C42 C43 C44 18(12) . . . . ?
O9A C43 C44 O9 25(5) . . . . ?
C42 C43 C44 O9 -6(4) . . . . ?
C44 C43 O9 O9A 143(7) . . . . ?
C42 C43 O9 O9A -53(10) . . . . ?
O9A C43 O9 C42 53(10) . . . . ?
C44 C43 O9 C42 -164(10) . . . . ?
O9A C43 O9 C44 -143(7) . . . . ?
C42 C43 O9 C44 164(10) . . . . ?
O9A C42 O9 C43 -78(13) . . . . ?
C41 C42 O9 C43 125(12) . . . . ?
C41 C42 O9 O9A -156(10) . . . . ?
C43 C42 O9 O9A 78(13) . . . . ?
O9A C42 O9 C44 130(8) . . . . ?
C41 C42 O9 C44 -26(16) . . . . ?
C43 C42 O9 C44 -152(18) . . . . ?
C43 C44 O9 O9A -106(12) . . . . ?
C43 C44 O9 C42 163(11) . . . . ?
C41 C42 O9A O9 172(3) . . . . ?
C43 C42 O9A O9 -13(3) . . . . ?
C41 C42 O9A C43 -175(3) . . . . ?
O9 C42 O9A C43 13(3) . . . . ?
O9 C42 O9A C41 -172(3) . . . . ?
C43 C42 O9A C41 175(3) . . . . ?
C43 O9 O9A C42 142(9) . . . . ?
C44 O9 O9A C42 -133(9) . . . . ?
C42 O9 O9A C43 -142(9) . . . . ?
C44 O9 O9A C43 85(14) . . . . ?
C43 O9 O9A C41 145(8) . . . . ?
C42 O9 O9A C41 3.6(15) . . . . ?
C44 O9 O9A C41 -129(9) . . . . ?
O9 C43 O9A C42 -38(9) . . . . ?
C44 C43 O9A C42 -86(5) . . . . ?
C44 C43 O9A O9 -48(10) . . . . ?
C42 C43 O9A O9 38(9) . . . . ?
O9 C43 O9A C41 -41(9) . . . . ?
C44 C43 O9A C41 -89(4) . . . . ?
C42 C43 O9A C41 -2.4(14) . . . . ?
C42 C41 O9A O9 -9(3) . . . . ?
C42 C41 O9A C43 6(3) . . . . ?
F2' P1 F1 F1' -42.8(19) . . . . ?
F5 P1 F1 F1' -115.3(18) . . . . ?
F6 P1 F1 F1' 50.9(18) . . . . ?
F3 P1 F1 F1' -114(8) . . . . ?
F6' P1 F1 F1' 76.9(14) . . . . ?
F4 P1 F1 F1' 173.8(14) . . . . ?
F2 P1 F1 F1' -13.5(14) . . . . ?
F5' P1 F1 F1' -99.6(14) . . . . ?
F4' P1 F1 F1' 134.4(18) . . . . ?
F3' P1 F1 F1' 163.3(15) . . . . ?
F2' P1 F1 F4' -177.2(17) . . . . ?
F5 P1 F1 F4' 110.3(15) . . . . ?
F6 P1 F1 F4' -83.5(14) . . . . ?
F3 P1 F1 F4' 111(8) . . . . ?
F6' P1 F1 F4' -57.6(11) . . . . ?
F4 P1 F1 F4' 39.4(11) . . . . ?
F2 P1 F1 F4' -148.0(11) . . . . ?
F5' P1 F1 F4' 126.0(11) . . . . ?
F3' P1 F1 F4' 28.9(14) . . . . ?
F1' P1 F1 F4' -134.4(18) . . . . ?
P1 F1 F1' F2 17.8(17) . . . . ?
F4' F1 F1' F2 62(3) . . . . ?
F4' F1 F1' P1 44.1(13) . . . . ?
F2' P1 F1' F1 144.4(16) . . . . ?
F5 P1 F1' F1 61.6(17) . . . . ?
F6 P1 F1' F1 -131.4(17) . . . . ?
F3 P1 F1' F1 172.8(9) . . . . ?
F6' P1 F1' F1 -102.8(14) . . . . ?
F4 P1 F1' F1 -6.9(15) . . . . ?
F2 P1 F1' F1 164.4(16) . . . . ?
F5' P1 F1' F1 80.0(13) . . . . ?
F4' P1 F1' F1 -39.5(16) . . . . ?
F3' P1 F1' F1 -43(4) . . . . ?
F2' P1 F1' F2 -20.0(10) . . . . ?
F5 P1 F1' F2 -102.8(11) . . . . ?
F6 P1 F1' F2 64.2(10) . . . . ?
F3 P1 F1' F2 8.4(14) . . . . ?
F6' P1 F1' F2 92.8(5) . . . . ?
F4 P1 F1' F2 -171.3(4) . . . . ?
F1 P1 F1' F2 -164.4(15) . . . . ?
F5' P1 F1' F2 -84.4(5) . . . . ?
F4' P1 F1' F2 156.1(11) . . . . ?
F3' P1 F1' F2 152(3) . . . . ?
F5 P1 F2 F2' -68.5(15) . . . . ?
F6 P1 F2 F2' 107.9(17) . . . . ?
F3 P1 F2 F2' 32.1(13) . . . . ?
F6' P1 F2 F2' 123.1(13) . . . . ?
F4 P1 F2 F2' -87(3) . . . . ?
F1 P1 F2 F2' -144.4(13) . . . . ?
F5' P1 F2 F2' -57.5(13) . . . . ?
F4' P1 F2 F2' 172.5(19) . . . . ?
F3' P1 F2 F2' 38.4(15) . . . . ?
F1' P1 F2 F2' -151.7(14) . . . . ?
F2' P1 F2 F1' 151.7(14) . . . . ?
F5 P1 F2 F1' 83.2(10) . . . . ?
F6 P1 F2 F1' -100.4(13) . . . . ?
F3 P1 F2 F1' -176.2(6) . . . . ?
F6' P1 F2 F1' -85.2(6) . . . . ?
F4 P1 F2 F1' 65(3) . . . . ?
F1 P1 F2 F1' 7.2(7) . . . . ?
F5' P1 F2 F1' 94.2(6) . . . . ?
F4' P1 F2 F1' -35.9(15) . . . . ?
F3' P1 F2 F1' -170.0(9) . . . . ?
F2' P1 F2 F6 -107.9(17) . . . . ?
F5 P1 F2 F6 -176.4(14) . . . . ?
F3 P1 F2 F6 -75.8(12) . . . . ?
F6' P1 F2 F6 15.2(12) . . . . ?
F4 P1 F2 F6 165(3) . . . . ?
F1 P1 F2 F6 107.7(11) . . . . ?
F5' P1 F2 F6 -165.4(12) . . . . ?
F4' P1 F2 F6 64.6(18) . . . . ?
F3' P1 F2 F6 -69.5(14) . . . . ?
F1' P1 F2 F6 100.4(13) . . . . ?
F1 F1' F2 F2' 8(3) . . . . ?
P1 F1' F2 F2' 28.6(13) . . . . ?
F1 F1' F2 P1 -20(2) . . . . ?
F1 F1' F2 F6 -76(2) . . . . ?
P1 F1' F2 F6 -55.3(10) . . . . ?
P1 F2 F2' F3 -42.6(13) . . . . ?
F1' F2 F2' F3 -70(2) . . . . ?
F6 F2 F2' F3 9(2) . . . . ?
F1' F2 F2' P1 -27.9(12) . . . . ?
F6 F2 F2' P1 52.0(10) . . . . ?
P1 F2 F2' F5' 55.7(7) . . . . ?
F1' F2 F2' F5' 27.8(14) . . . . ?
F6 F2 F2' F5' 107.7(11) . . . . ?
F5 P1 F2' F2 113.0(14) . . . . ?
F6 P1 F2' F2 -60.9(15) . . . . ?
F3 P1 F2' F2 -140.3(15) . . . . ?
F6' P1 F2' F2 -65.6(12) . . . . ?
F4 P1 F2' F2 167.9(5) . . . . ?
F1 P1 F2' F2 43.8(15) . . . . ?
F5' P1 F2' F2 111.4(13) . . . . ?
F4' P1 F2' F2 -110(15) . . . . ?
F3' P1 F2' F2 -153.0(11) . . . . ?
F1' P1 F2' F2 24.9(12) . . . . ?
F5 P1 F2' F3 -106.7(12) . . . . ?
F6 P1 F2' F3 79.4(14) . . . . ?
F6' P1 F2' F3 74.7(11) . . . . ?
F4 P1 F2' F3 -51.8(14) . . . . ?
F2 P1 F2' F3 140.3(15) . . . . ?
F1 P1 F2' F3 -176.0(4) . . . . ?
F5' P1 F2' F3 -108.4(12) . . . . ?
F4' P1 F2' F3 30(16) . . . . ?
F3' P1 F2' F3 -12.7(11) . . . . ?
F1' P1 F2' F3 165.2(8) . . . . ?
F5 P1 F2' F5' 1.6(13) . . . . ?
F6 P1 F2' F5' -172.2(15) . . . . ?
F3 P1 F2' F5' 108.4(12) . . . . ?
F6' P1 F2' F5' -177.0(4) . . . . ?
F4 P1 F2' F5' 56.6(13) . . . . ?
F2 P1 F2' F5' -111.4(13) . . . . ?
F1 P1 F2' F5' -67.6(13) . . . . ?
F4' P1 F2' F5' 139(15) . . . . ?
F3' P1 F2' F5' 95.6(10) . . . . ?
F1' P1 F2' F5' -86.5(9) . . . . ?
F2 F2' F3 F3' 70(3) . . . . ?
P1 F2' F3 F3' 25(2) . . . . ?
F5' F2' F3 F3' -32(2) . . . . ?
F2 F2' F3 P1 45.5(15) . . . . ?
F5' F2' F3 P1 -56.3(7) . . . . ?
F2' P1 F3 F3' -160.2(17) . . . . ?
F5 P1 F3 F3' -85.5(15) . . . . ?
F6 P1 F3 F3' 108.1(16) . . . . ?
F6' P1 F3 F3' 82.4(11) . . . . ?
F4 P1 F3 F3' -14.7(11) . . . . ?
F2 P1 F3 F3' 172.9(11) . . . . ?
F1 P1 F3 F3' -86(8) . . . . ?
F5' P1 F3 F3' -101.2(11) . . . . ?
F4' P1 F3 F3' 23.0(16) . . . . ?
F1' P1 F3 F3' 165.6(14) . . . . ?
F5 P1 F3 F2' 74.7(16) . . . . ?
F6 P1 F3 F2' -91.7(16) . . . . ?
F6' P1 F3 F2' -117.5(13) . . . . ?
F4 P1 F3 F2' 145.5(13) . . . . ?
F2 P1 F3 F2' -26.9(13) . . . . ?
F1 P1 F3 F2' 74(8) . . . . ?
F5' P1 F3 F2' 59.0(13) . . . . ?
F4' P1 F3 F2' -176.8(17) . . . . ?
F3' P1 F3 F2' 160.2(17) . . . . ?
F1' P1 F3 F2' -34.2(18) . . . . ?
F2' F3 F3' F4 -2(3) . . . . ?
P1 F3 F3' F4 20.5(13) . . . . ?
F2' F3 F3' P1 -22.0(18) . . . . ?
F2' P1 F3' F3 16.4(14) . . . . ?
F5 P1 F3' F3 99.7(14) . . . . ?
F6 P1 F3' F3 -68.7(13) . . . . ?
F6' P1 F3' F3 -96.5(10) . . . . ?
F4 P1 F3' F3 161.3(13) . . . . ?
F2 P1 F3' F3 -9.7(14) . . . . ?
F1 P1 F3' F3 174.6(6) . . . . ?
F5' P1 F3' F3 81.3(10) . . . . ?
F4' P1 F3' F3 -159.8(14) . . . . ?
F1' P1 F3' F3 -156(3) . . . . ?
F2' P1 F3' F4 -144.9(11) . . . . ?
F5 P1 F3' F4 -61.6(12) . . . . ?
F6 P1 F3' F4 130.0(11) . . . . ?
F3 P1 F3' F4 -161.3(13) . . . . ?
F6' P1 F3' F4 102.2(6) . . . . ?
F2 P1 F3' F4 -171.0(5) . . . . ?
F1 P1 F3' F4 13.3(11) . . . . ?
F5' P1 F3' F4 -80.0(6) . . . . ?
F4' P1 F3' F4 38.9(11) . . . . ?
F1' P1 F3' F4 43(3) . . . . ?
F3 F3' F4 F4' -78.9(19) . . . . ?
P1 F3' F4 F4' -57.6(9) . . . . ?
F3 F3' F4 P1 -21.3(14) . . . . ?
F2' P1 F4 F4' 172.4(18) . . . . ?
F5 P1 F4 F4' -128.4(17) . . . . ?
F6 P1 F4 F4' 54.8(18) . . . . ?
F3 P1 F4 F4' 131.7(14) . . . . ?
F6' P1 F4 F4' 40.6(13) . . . . ?
F2 P1 F4 F4' -109(3) . . . . ?
F1 P1 F4 F4' -51.7(14) . . . . ?
F5' P1 F4 F4' -138.6(14) . . . . ?
F3' P1 F4 F4' 119.7(15) . . . . ?
F1' P1 F4 F4' -48.4(14) . . . . ?
F2' P1 F4 F3' 52.7(14) . . . . ?
F5 P1 F4 F3' 111.9(12) . . . . ?
F6 P1 F4 F3' -64.9(14) . . . . ?
F3 P1 F4 F3' 12.0(8) . . . . ?
F6' P1 F4 F3' -79.1(7) . . . . ?
F2 P1 F4 F3' 131(3) . . . . ?
F1 P1 F4 F3' -171.4(7) . . . . ?
F5' P1 F4 F3' 101.7(8) . . . . ?
F4' P1 F4 F3' -119.7(15) . . . . ?
F1' P1 F4 F3' -168.1(9) . . . . ?
F3' F4 F4' P1 55.4(9) . . . . ?
F3' F4 F4' F6' 15.9(15) . . . . ?
P1 F4 F4' F6' -39.5(7) . . . . ?
F3' F4 F4' F1 105.4(13) . . . . ?
P1 F4 F4' F1 50.0(7) . . . . ?
F2' P1 F4' F4 -88(15) . . . . ?
F5 P1 F4' F4 49.0(14) . . . . ?
F6 P1 F4' F4 -136.3(16) . . . . ?
F3 P1 F4' F4 -58.7(15) . . . . ?
F6' P1 F4' F4 -133.6(12) . . . . ?
F2 P1 F4' F4 168.0(5) . . . . ?
F1 P1 F4' F4 117.5(14) . . . . ?
F5' P1 F4' F4 49.4(12) . . . . ?
F3' P1 F4' F4 -43.9(11) . . . . ?
F1' P1 F4' F4 137.1(12) . . . . ?
F2' P1 F4' F6' 46(15) . . . . ?
F5 P1 F4' F6' -177.4(10) . . . . ?
F6 P1 F4' F6' -2.7(13) . . . . ?
F3 P1 F4' F6' 74.8(7) . . . . ?
F4 P1 F4' F6' 133.6(12) . . . . ?
F2 P1 F4' F6' -58.4(13) . . . . ?
F1 P1 F4' F6' -108.9(7) . . . . ?
F5' P1 F4' F6' -177.1(4) . . . . ?
F3' P1 F4' F6' 89.7(8) . . . . ?
F1' P1 F4' F6' -89.3(6) . . . . ?
F2' P1 F4' F1 155(15) . . . . ?
F5 P1 F4' F1 -68.5(11) . . . . ?
F6 P1 F4' F1 106.3(13) . . . . ?
F3 P1 F4' F1 -176.2(4) . . . . ?
F6' P1 F4' F1 108.9(7) . . . . ?
F4 P1 F4' F1 -117.5(14) . . . . ?
F2 P1 F4' F1 50.6(15) . . . . ?
F5' P1 F4' F1 -68.1(7) . . . . ?
F3' P1 F4' F1 -161.4(10) . . . . ?
F1' P1 F4' F1 19.6(6) . . . . ?
F1' F1 F4' F4 -107(2) . . . . ?
P1 F1 F4' F4 -54.5(8) . . . . ?
F1' F1 F4' P1 -52.1(19) . . . . ?
F1' F1 F4' F6' 0(2) . . . . ?
P1 F1 F4' F6' 52.6(4) . . . . ?
F2' P1 F5 F5' -5(4) . . . . ?
F6 P1 F5 F5' 22(9) . . . . ?
F3 P1 F5 F5' -58(4) . . . . ?
F6' P1 F5 F5' 170.7(13) . . . . ?
F4 P1 F5 F5' -146(4) . . . . ?
F2 P1 F5 F5' 37(4) . . . . ?
F1 P1 F5 F5' 121(4) . . . . ?
F4' P1 F5 F5' 179(4) . . . . ?
F3' P1 F5 F5' -99(4) . . . . ?
F1' P1 F5 F5' 97(4) . . . . ?
P1 F5 F5' F2' 5(4) . . . . ?
F2' P1 F5' F5 175(4) . . . . ?
F6 P1 F5' F5 -170(4) . . . . ?
F3 P1 F5' F5 123(4) . . . . ?
F6' P1 F5' F5 -135(6) . . . . ?
F4 P1 F5' F5 32(4) . . . . ?
F2 P1 F5' F5 -144(4) . . . . ?
F1 P1 F5' F5 -56(4) . . . . ?
F4' P1 F5' F5 -1(4) . . . . ?
F3' P1 F5' F5 83(4) . . . . ?
F1' P1 F5' F5 -84(4) . . . . ?
F5 P1 F5' F2' -175(4) . . . . ?
F6 P1 F5' F2' 15(3) . . . . ?
F3 P1 F5' F2' -52.0(14) . . . . ?
F6' P1 F5' F2' 51(7) . . . . ?
F4 P1 F5' F2' -143.0(14) . . . . ?
F2 P1 F5' F2' 41.3(13) . . . . ?
F1 P1 F5' F2' 128.9(14) . . . . ?
F4' P1 F5' F2' -175.9(15) . . . . ?
F3' P1 F5' F2' -91.8(16) . . . . ?
F1' P1 F5' F2' 101.5(15) . . . . ?
F2 F2' F5' F5 -70(5) . . . . ?
F3 F2' F5' F5 53(5) . . . . ?
P1 F2' F5' F5 -6(5) . . . . ?
F2 F2' F5' P1 -63.7(9) . . . . ?
F3 F2' F5' P1 58.8(7) . . . . ?
F2' P1 F6 F6' -171(3) . . . . ?
F5 P1 F6 F6' 162(5) . . . . ?
F3 P1 F6 F6' -114(3) . . . . ?
F4 P1 F6 F6' -31(3) . . . . ?
F2 P1 F6 F6' 147(3) . . . . ?
F1 P1 F6 F6' 66(3) . . . . ?
F5' P1 F6 F6' 175.6(9) . . . . ?
F4' P1 F6 F6' 5(2) . . . . ?
F3' P1 F6 F6' -76(2) . . . . ?
F1' P1 F6 F6' 88(2) . . . . ?
F2' P1 F6 F2 42.4(12) . . . . ?
F5 P1 F6 F2 15(6) . . . . ?
F3 P1 F6 F2 98.8(7) . . . . ?
F6' P1 F6 F2 -147(3) . . . . ?
F4 P1 F6 F2 -177.4(5) . . . . ?
F1 P1 F6 F2 -80.3(6) . . . . ?
F5' P1 F6 F2 29(2) . . . . ?
F4' P1 F6 F2 -141.7(8) . . . . ?
F3' P1 F6 F2 136.9(9) . . . . ?
F1' P1 F6 F2 -59.0(8) . . . . ?
F2' F2 F6 F6' -99(4) . . . . ?
P1 F2 F6 F6' -41(3) . . . . ?
F1' F2 F6 F6' 20(4) . . . . ?
F2' F2 F6 P1 -58.1(12) . . . . ?
F1' F2 F6 P1 60.1(7) . . . . ?
F2 F6 F6' P1 35(2) . . . . ?
P1 F6 F6' F4' -7(3) . . . . ?
F2 F6 F6' F4' 28(6) . . . . ?
F2' P1 F6' F6 10(3) . . . . ?
F5 P1 F6' F6 -165(4) . . . . ?
F3 P1 F6' F6 63(3) . . . . ?
F4 P1 F6' F6 154(3) . . . . ?
F2 P1 F6' F6 -30(3) . . . . ?
F1 P1 F6' F6 -118(3) . . . . ?
F5' P1 F6' F6 -39(8) . . . . ?
F4' P1 F6' F6 -174(3) . . . . ?
F3' P1 F6' F6 103(3) . . . . ?
F1' P1 F6' F6 -90(3) . . . . ?
F2' P1 F6' F4' -175.7(14) . . . . ?
F5 P1 F6' F4' 9(4) . . . . ?
F6 P1 F6' F4' 174(3) . . . . ?
F3 P1 F6' F4' -122.5(7) . . . . ?
F4 P1 F6' F4' -31.4(7) . . . . ?
F2 P1 F6' F4' 144.2(7) . . . . ?
F1 P1 F6' F4' 56.8(7) . . . . ?
F5' P1 F6' F4' 135(7) . . . . ?
F3' P1 F6' F4' -82.4(10) . . . . ?
F1' P1 F6' F4' 83.9(9) . . . . ?
F4 F4' F6' F6 51(4) . . . . ?
P1 F4' F6' F6 8(4) . . . . ?
F1 F4' F6' F6 -46(4) . . . . ?
F4 F4' F6' P1 43.6(10) . . . . ?
F1 F4' F6' P1 -54.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        62.68
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.074
_exptl_crystal_recrystallization_method 
'vapor diffusion of diethyl ether into the solution in 1:1 DCM and MeCN'
####################################################################### 
# 
# 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_g8
_database_code_depnum_ccdc_archive 'CCDC 1043636'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C138 H129 F18 N3 O18 P3'
_chemical_formula_weight         2552.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   43.2165(13)
_cell_length_b                   43.2165(13)
_cell_length_c                   12.4664(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     20163.7(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4291
_cell_measurement_theta_min      4.05
_cell_measurement_theta_max      62.74

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7974
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Agilent Gemini S ultra sapharie CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12674
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         62.69
_reflns_number_total             7042
_reflns_number_gt                5492
_reflns_threshold_expression     >2sigma(I)

_chemical_absolute_configuration rm

_computing_cell_refinement       'CrysAlis PRO '
_computing_data_collection       'CrysAlis PRO '
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XP (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'

_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. 

PLAT213_ALERT_2_A Atom C17             has ADP max/min Ratio .....        5.7 prolat
PLAT213_ALERT_2_A Atom C17A            has ADP max/min Ratio .....        5.2 prolat
Response: C17 and C17A are disordered,the thermal displacement parameters can not be
refined well.
;

_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)+(0.1468P)²+17.3860P] 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         7042
_refine_ls_number_parameters     604
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.2243
_refine_ls_wR_factor_gt          0.2035
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.010
_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
F1 F 0.89298(11) 0.14466(9) 0.02473(18) 0.0987(11) Uani 1 1 d . . .
F2 F 0.90929(7) 0.11389(7) 0.23702(17) 0.0704(6) Uani 1 1 d . . .
F3 F 0.8803(2) 0.09289(14) 0.0806(6) 0.118(3) Uani 0.70 1 d P . .
F3A F 0.9014(6) 0.0989(4) 0.0688(7) 0.103(7) Uani 0.30 1 d P . .
F4 F 0.9376(2) 0.1527(3) 0.0934(10) 0.113(4) Uani 0.40 1 d P . .
F4A F 0.93668(16) 0.1306(2) 0.0790(4) 0.0837(14) Uani 0.60 1 d P . .
F5 F 0.9301(2) 0.16852(11) 0.1813(4) 0.0996(16) Uani 0.65 1 d P . .
F5A F 0.8982(4) 0.1599(3) 0.1879(6) 0.080(2) Uani 0.35 1 d P . .
F6 F 0.85880(17) 0.1064(3) 0.1643(6) 0.115(3) Uani 0.50 1 d P . .
F6A F 0.8745(2) 0.1351(3) 0.1940(5) 0.0867(19) Uani 0.50 1 d P . .
N1 N 0.88545(7) 0.13161(7) 0.76559(18) 0.0381(6) Uani 1 1 d . . .
P1 P 0.90148(3) 0.12972(2) 0.13059(6) 0.0497(3) Uani 1 1 d . . .
O1 O 0.91099(5) 0.10589(5) 0.55217(15) 0.0367(5) Uani 1 1 d . . .
O2 O 0.87932(6) 0.02378(6) 0.6706(2) 0.0548(6) Uani 1 1 d . . .
O3 O 0.75236(6) 0.07833(8) 0.4051(2) 0.0585(6) Uani 1 1 d . . .
O4 O 0.99443(6) 0.15353(6) 0.68296(19) 0.0490(6) Uani 1 1 d . . .
O5 O 0.90602(7) 0.25388(6) 0.4339(2) 0.0542(6) Uani 1 1 d . . .
O6 O 0.74236(5) 0.06485(5) 0.64716(17) 0.0412(5) Uani 1 1 d . . .
C1 C 0.98043(7) 0.23054(7) 0.6723(2) 0.0357(6) Uani 1 1 d . . .
H1 H 0.9876 0.2519 0.7084 0.043 Uiso 1 1 calc R . .
C2 C 0.99353(8) 0.20927(8) 0.7040(2) 0.0392(6) Uani 1 1 d . . .
H2 H 1.0099 0.2166 0.7601 0.047 Uiso 1 1 calc R . .
C3 C 0.98268(8) 0.17623(8) 0.6531(2) 0.0383(6) Uani 1 1 d . . .
C4 C 0.95871(7) 0.16541(7) 0.5689(2) 0.0348(6) Uani 1 1 d . . .
C5 C 0.92037(8) 0.17740(8) 0.4480(2) 0.0414(7) Uani 1 1 d . . .
H5 H 0.9128 0.1557 0.4135 0.050 Uiso 1 1 calc R . .
C6 C 0.90750(9) 0.19868(9) 0.4144(2) 0.0462(7) Uani 1 1 d . . .
H6 H 0.8915 0.1915 0.3574 0.055 Uiso 1 1 calc R . .
C7 C 0.91830(8) 0.23161(8) 0.4658(2) 0.0421(7) Uani 1 1 d . . .
C8 C 0.94216(7) 0.24304(7) 0.5497(2) 0.0350(6) Uani 1 1 d . . .
C9 C 0.95598(7) 0.22100(7) 0.5855(2) 0.0325(6) Uani 1 1 d . . .
C10 C 0.94510(7) 0.18739(7) 0.5345(2) 0.0331(6) Uani 1 1 d . . .
C11 C 1.01823(10) 0.16283(10) 0.7730(3) 0.0542(8) Uani 1 1 d . . .
H11A H 1.0076 0.1669 0.8361 0.065 Uiso 1 1 calc R . .
H11B H 1.0406 0.1845 0.7578 0.065 Uiso 1 1 calc R . .
C12 C 1.02453(12) 0.13234(11) 0.7916(4) 0.0712(11) Uani 1 1 d . . .
H12A H 1.0341 0.1282 0.7262 0.085 Uiso 1 1 calc R . .
H12B H 1.0426 0.1392 0.8468 0.085 Uiso 1 1 calc R . .
C13 C 0.99248(16) 0.09823(14) 0.8242(5) 0.0924(16) Uani 1 1 d . . .
H13A H 0.9733 0.0928 0.7738 0.111 Uiso 1 1 calc R . .
H13B H 0.9981 0.0792 0.8200 0.111 Uiso 1 1 calc R . .
C14 C 0.9802(2) 0.0991(2) 0.9304(7) 0.132(3) Uani 1 1 d . . .
H14A H 0.9596 0.0764 0.9465 0.197 Uiso 1 1 calc R . .
H14B H 0.9740 0.1174 0.9347 0.197 Uiso 1 1 calc R . .
H14C H 0.9988 0.1039 0.9810 0.197 Uiso 1 1 calc R . .
C15 C 0.87841(18) 0.24124(14) 0.3549(6) 0.122(3) Uani 1 1 d . . .
C16 C 0.87728(16) 0.2758(2) 0.3121(5) 0.108(2) Uani 1 1 d D . .
C17 C 0.85906(14) 0.2758(2) 0.3993(3) 0.088(3) Uani 0.65 1 d PD . .
C17A C 0.8772(3) 0.2982(2) 0.3264(8) 0.066(4) Uani 0.35 1 d PD . .
C18 C 0.8605(3) 0.3197(3) 0.3572(5) 0.147(4) Uani 1 1 d . . .
C19 C 0.94651(7) 0.12986(7) 0.5155(2) 0.0375(6) Uani 1 1 d . . .
H19A H 0.9467 0.1324 0.4381 0.045 Uiso 1 1 calc R . .
H19B H 0.9623 0.1208 0.5344 0.045 Uiso 1 1 calc R . .
C20 C 0.89615(8) 0.07137(7) 0.5042(2) 0.0371(6) Uani 1 1 d . . .
H20A H 0.9100 0.0601 0.5237 0.045 Uiso 1 1 calc R . .
H20B H 0.8961 0.0732 0.4266 0.045 Uiso 1 1 calc R . .
C21 C 0.85860(8) 0.04998(7) 0.5462(2) 0.0365(6) Uani 1 1 d . . .
C22 C 0.85134(8) 0.02664(8) 0.6308(2) 0.0414(7) Uani 1 1 d . . .
C23 C 0.81671(9) 0.00820(8) 0.6762(2) 0.0433(7) Uani 1 1 d . . .
H23 H 0.8116 -0.0085 0.7304 0.052 Uiso 1 1 calc R . .
C24 C 0.79102(8) 0.01486(7) 0.6404(2) 0.0404(7) Uani 1 1 d . . .
H24 H 0.7686 0.0030 0.6727 0.049 Uiso 1 1 calc R . .
C25 C 0.77075(8) 0.04764(7) 0.5200(2) 0.0382(6) Uani 1 1 d . . .
C26 C 0.77854(8) 0.07116(8) 0.4354(3) 0.0426(7) Uani 1 1 d . . .
C27 C 0.81239(8) 0.08748(8) 0.3849(2) 0.0437(7) Uani 1 1 d . . .
H27 H 0.8172 0.1030 0.3275 0.052 Uiso 1 1 calc R . .
C28 C 0.83788(8) 0.08035(8) 0.4208(2) 0.0392(6) Uani 1 1 d . . .
H28 H 0.8602 0.0916 0.3882 0.047 Uiso 1 1 calc R . .
C29 C 0.83137(8) 0.05621(7) 0.5063(2) 0.0349(6) Uani 1 1 d . . .
C30 C 0.79679(7) 0.03914(7) 0.5555(2) 0.0359(6) Uani 1 1 d . . .
C31 C 0.87299(10) -0.00468(10) 0.7420(3) 0.0572(9) Uani 1 1 d . . .
H31A H 0.8561 -0.0275 0.7104 0.069 Uiso 1 1 calc R . .
H31B H 0.8632 -0.0021 0.8092 0.069 Uiso 1 1 calc R . .
C32 C 0.90818(13) -0.00287(12) 0.7611(4) 0.0726(11) Uani 1 1 d . . .
C33 C 0.9336(3) 0.0034(4) 0.6731(10) 0.095(3) Uani 0.60 1 d P . .
C33A C 0.9147(6) -0.0169(5) 0.6454(19) 0.093(5) Uani 0.40 1 d P . .
C34 C 0.9545(6) -0.0098(7) 0.6616(17) 0.186(11) Uani 0.50 1 d P . .
C34A C 0.9195(6) -0.0224(7) 0.5890(19) 0.147(9) Uani 0.50 1 d P . .
C35 C 0.75702(11) 0.09915(11) 0.3115(4) 0.0694(11) Uani 1 1 d . . .
H35A H 0.7672 0.0920 0.2539 0.083 Uiso 1 1 calc R . .
H35B H 0.7729 0.1243 0.3264 0.083 Uiso 1 1 calc R . .
C36 C 0.72059(13) 0.09255(13) 0.2806(5) 0.0835(14) Uani 1 1 d . . .
H36A H 0.7231 0.1077 0.2200 0.100 Uiso 1 1 calc R . .
H36B H 0.7109 0.0996 0.3399 0.100 Uiso 1 1 calc R . .
C37 C 0.69419(12) 0.05445(15) 0.2514(5) 0.0856(14) Uani 1 1 d . . .
H37A H 0.6897 0.0398 0.3149 0.103 Uiso 1 1 calc R . .
H37B H 0.6719 0.0532 0.2320 0.103 Uiso 1 1 calc R . .
C38 C 0.70454(15) 0.03808(18) 0.1617(6) 0.107(2) Uani 1 1 d . . .
H38A H 0.6859 0.0138 0.1510 0.160 Uiso 1 1 calc R . .
H38B H 0.7264 0.0386 0.1799 0.160 Uiso 1 1 calc R . .
H38C H 0.7079 0.0514 0.0969 0.160 Uiso 1 1 calc R . .
C39 C 0.73625(8) 0.03534(8) 0.5796(3) 0.0421(7) Uani 1 1 d . . .
H39A H 0.7168 0.0296 0.5299 0.050 Uiso 1 1 calc R . .
H39B H 0.7303 0.0143 0.6223 0.050 Uiso 1 1 calc R . .
C41 C 0.71566(7) 0.05613(7) 0.7271(2) 0.0355(6) Uani 1 1 d . . .
H41A H 0.7156 0.0390 0.7775 0.043 Uiso 1 1 calc R . .
H41B H 0.6922 0.0457 0.6942 0.043 Uiso 1 1 calc R . .
C42 C 0.90702(9) 0.11633(10) 0.8071(3) 0.0479(7) Uani 1 1 d . . .
H42A H 0.8947 0.0911 0.7939 0.072 Uiso 1 1 calc R . .
H42B H 0.9106 0.1206 0.8828 0.072 Uiso 1 1 calc R . .
H42C H 0.9298 0.1274 0.7715 0.072 Uiso 1 1 calc R . .
C43 C 0.85405(10) 0.11026(9) 0.7189(3) 0.0524(8) Uani 1 1 d . . .
H43 H 0.8462 0.0860 0.7126 0.063 Uiso 1 1 calc R . .
C44 C 0.83315(10) 0.12325(9) 0.6800(3) 0.0540(9) Uani 1 1 d . . .
H44 H 0.8113 0.1078 0.6482 0.065 Uiso 1 1 calc R . .
C45 C 0.84436(7) 0.15925(7) 0.6875(2) 0.0332(6) Uani 1 1 d . . .
C46 C 0.87738(8) 0.18086(8) 0.7357(3) 0.0460(7) Uani 1 1 d . . .
H46 H 0.8862 0.2053 0.7417 0.055 Uiso 1 1 calc R . .
C47 C 0.89689(8) 0.16628(9) 0.7745(3) 0.0494(8) Uani 1 1 d . . .
H47 H 0.9187 0.1810 0.8078 0.059 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 P1 1.591(2) . ?
F2 P1 1.604(2) . ?
F3 F3A 0.825(17) . ?
F3 P1 1.517(5) . ?
F3 F6 1.685(13) . ?
F3A F4A 1.46(2) . ?
F3A P1 1.537(10) . ?
F4 F4A 0.954(11) . ?
F4 F5 1.412(15) . ?
F4 P1 1.444(7) . ?
F4A P1 1.635(5) . ?
F5 F5A 1.239(12) . ?
F5 P1 1.633(4) . ?
F5A F6A 1.053(12) . ?
F5A P1 1.555(7) . ?
F6 F6A 1.138(12) . ?
F6 P1 1.654(6) . ?
F6A P1 1.520(5) . ?
N1 C47 1.327(4) . ?
N1 C43 1.334(4) . ?
N1 C42 1.479(4) . ?
O1 C20 1.428(3) . ?
O1 C19 1.431(3) . ?
O2 C22 1.369(4) . ?
O2 C31 1.429(4) . ?
O3 C26 1.367(4) . ?
O3 C35 1.425(5) . ?
O4 C3 1.363(4) . ?
O4 C11 1.437(4) . ?
O5 C7 1.370(4) . ?
O5 C15 1.428(5) . ?
O6 C41 1.425(3) . ?
O6 C39 1.438(3) . ?
C1 C2 1.357(4) . ?
C1 C9 1.422(4) . ?
C2 C3 1.412(4) . ?
C3 C4 1.382(4) . ?
C4 C10 1.411(4) . ?
C4 C19 1.507(4) . ?
C5 C6 1.357(5) . ?
C5 C10 1.425(4) . ?
C6 C7 1.411(5) . ?
C7 C8 1.375(4) . ?
C8 C9 1.425(4) . ?
C8 C41 1.503(4) 13_656 ?
C9 C10 1.432(4) . ?
C11 C12 1.491(5) . ?
C12 C13 1.488(7) . ?
C13 C14 1.433(10) . ?
C15 C16 1.611(9) . ?
C16 C17A 0.985(7) . ?
C16 C17 1.342(7) . ?
C17 C17A 1.274(9) . ?
C17 C18 1.941(12) . ?
C17A C18 1.485(11) . ?
C20 C21 1.504(4) . ?
C21 C22 1.382(4) . ?
C21 C29 1.422(4) . ?
C22 C23 1.415(4) . ?
C23 C24 1.354(5) . ?
C24 C30 1.422(4) . ?
C25 C26 1.384(5) . ?
C25 C30 1.418(4) . ?
C25 C39 1.505(4) . ?
C26 C27 1.415(4) . ?
C27 C28 1.359(5) . ?
C28 C29 1.418(4) . ?
C29 C30 1.432(4) . ?
C31 C32 1.502(6) . ?
C32 C33 1.477(12) . ?
C32 C33A 1.64(3) . ?
C33 C33A 0.92(2) . ?
C33 C34 1.296(17) . ?
C33 C34A 1.43(2) . ?
C33A C34A 0.80(2) . ?
C33A C34 1.60(3) . ?
C34 C34A 1.61(3) . ?
C35 C36 1.503(6) . ?
C36 C37 1.506(7) . ?
C37 C38 1.506(8) . ?
C41 C8 1.503(4) 13_656 ?
C43 C44 1.369(5) . ?
C44 C45 1.382(4) . ?
C45 C46 1.392(4) . ?
C45 C45 1.484(6) 13_656 ?
C46 C47 1.369(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3A F3 P1 75.6(10) . . ?
F3A F3 F6 135.6(12) . . ?
P1 F3 F6 61.9(4) . . ?
F3 F3A F4A 138.7(13) . . ?
F3 F3A P1 73.0(9) . . ?
F4A F3A P1 66.1(7) . . ?
F4A F4 F5 136.6(10) . . ?
F4A F4 P1 83.3(6) . . ?
F5 F4 P1 69.8(5) . . ?
F4 F4A F3A 117.1(8) . . ?
F4 F4A P1 61.3(5) . . ?
F3A F4A P1 59.3(4) . . ?
F5A F5 F4 113.3(6) . . ?
F5A F5 P1 63.9(4) . . ?
F4 F5 P1 56.0(3) . . ?
F6A F5A F5 132.9(9) . . ?
F6A F5A P1 68.2(5) . . ?
F5 F5A P1 70.5(5) . . ?
F6A F6 P1 62.8(4) . . ?
F6A F6 F3 116.6(5) . . ?
P1 F6 F3 54.0(3) . . ?
F5A F6A F6 146.5(8) . . ?
F5A F6A P1 71.8(5) . . ?
F6 F6A P1 75.5(5) . . ?
C47 N1 C43 119.6(3) . . ?
C47 N1 C42 120.8(3) . . ?
C43 N1 C42 119.6(3) . . ?
F4 P1 F3 117.8(6) . . ?
F4 P1 F6A 135.2(7) . . ?
F3 P1 F6A 105.6(5) . . ?
F4 P1 F3A 88.1(9) . . ?
F3 P1 F3A 31.4(7) . . ?
F6A P1 F3A 136.4(9) . . ?
F4 P1 F5A 95.2(7) . . ?
F3 P1 F5A 144.0(6) . . ?
F6A P1 F5A 40.0(5) . . ?
F3A P1 F5A 174.7(8) . . ?
F4 P1 F1 81.1(4) . . ?
F3 P1 F1 86.8(3) . . ?
F6A P1 F1 91.1(2) . . ?
F3A P1 F1 92.0(4) . . ?
F5A P1 F1 84.5(3) . . ?
F4 P1 F2 100.0(4) . . ?
F3 P1 F2 92.1(3) . . ?
F6A P1 F2 88.6(2) . . ?
F3A P1 F2 87.4(4) . . ?
F5A P1 F2 96.0(3) . . ?
F1 P1 F2 178.8(2) . . ?
F4 P1 F5 54.2(6) . . ?
F3 P1 F5 170.3(4) . . ?
F6A P1 F5 83.5(5) . . ?
F3A P1 F5 139.1(9) . . ?
F5A P1 F5 45.6(5) . . ?
F1 P1 F5 96.6(2) . . ?
F2 P1 F5 84.53(19) . . ?
F4 P1 F4A 35.4(4) . . ?
F3 P1 F4A 85.8(4) . . ?
F6A P1 F4A 167.9(5) . . ?
F3A P1 F4A 54.6(8) . . ?
F5A P1 F4A 129.5(6) . . ?
F1 P1 F4A 93.8(2) . . ?
F2 P1 F4A 86.7(2) . . ?
F5 P1 F4A 84.9(4) . . ?
F4 P1 F6 173.1(5) . . ?
F3 P1 F6 64.0(5) . . ?
F6A P1 F6 41.7(4) . . ?
F3A P1 F6 94.6(8) . . ?
F5A P1 F6 81.6(7) . . ?
F1 P1 F6 92.6(3) . . ?
F2 P1 F6 86.4(3) . . ?
F5 P1 F6 124.7(5) . . ?
F4A P1 F6 148.7(5) . . ?
C20 O1 C19 112.4(2) . . ?
C22 O2 C31 120.4(3) . . ?
C26 O3 C35 119.9(3) . . ?
C3 O4 C11 119.0(2) . . ?
C7 O5 C15 118.3(3) . . ?
C41 O6 C39 114.2(2) . . ?
C2 C1 C9 121.8(3) . . ?
C1 C2 C3 120.9(3) . . ?
O4 C3 C4 116.8(3) . . ?
O4 C3 C2 123.4(3) . . ?
C4 C3 C2 119.8(3) . . ?
C3 C4 C10 119.8(2) . . ?
C3 C4 C19 120.1(3) . . ?
C10 C4 C19 120.1(2) . . ?
C6 C5 C10 121.8(3) . . ?
C5 C6 C7 120.2(3) . . ?
O5 C7 C8 117.0(3) . . ?
O5 C7 C6 121.8(3) . . ?
C8 C7 C6 121.2(3) . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 C41 119.1(3) . 13_656 ?
C9 C8 C41 121.6(2) . 13_656 ?
C1 C9 C8 122.9(2) . . ?
C1 C9 C10 116.8(3) . . ?
C8 C9 C10 120.3(2) . . ?
C4 C10 C5 121.8(3) . . ?
C4 C10 C9 120.8(2) . . ?
C5 C10 C9 117.3(3) . . ?
O4 C11 C12 107.2(3) . . ?
C13 C12 C11 115.3(4) . . ?
C14 C13 C12 113.6(6) . . ?
O5 C15 C16 106.3(4) . . ?
C17A C16 C17 64.2(6) . . ?
C17A C16 C15 150.2(8) . . ?
C17 C16 C15 91.2(6) . . ?
C17A C17 C16 44.2(4) . . ?
C17A C17 C18 49.9(6) . . ?
C16 C17 C18 92.8(6) . . ?
C16 C17A C17 71.6(6) . . ?
C16 C17A C18 154.4(12) . . ?
C17 C17A C18 89.1(9) . . ?
C17A C18 C17 41.0(4) . . ?
O1 C19 C4 107.4(2) . . ?
O1 C20 C21 106.2(2) . . ?
C22 C21 C29 119.8(3) . . ?
C22 C21 C20 119.7(3) . . ?
C29 C21 C20 120.1(3) . . ?
O2 C22 C21 117.0(3) . . ?
O2 C22 C23 122.5(3) . . ?
C21 C22 C23 120.4(3) . . ?
C24 C23 C22 119.8(3) . . ?
C23 C24 C30 122.8(3) . . ?
C26 C25 C30 119.6(3) . . ?
C26 C25 C39 118.0(3) . . ?
C30 C25 C39 121.9(3) . . ?
O3 C26 C25 116.9(3) . . ?
O3 C26 C27 122.0(3) . . ?
C25 C26 C27 121.1(3) . . ?
C28 C27 C26 119.6(3) . . ?
C27 C28 C29 121.9(3) . . ?
C28 C29 C21 121.6(3) . . ?
C28 C29 C30 118.2(3) . . ?
C21 C29 C30 120.1(3) . . ?
C25 C30 C24 123.7(3) . . ?
C25 C30 C29 119.5(3) . . ?
C24 C30 C29 116.9(3) . . ?
O2 C31 C32 107.5(3) . . ?
C33 C32 C31 122.1(5) . . ?
C33 C32 C33A 33.7(8) . . ?
C31 C32 C33A 101.4(8) . . ?
C33A C33 C34 91(2) . . ?
C33A C33 C34A 31.4(19) . . ?
C34 C33 C34A 72.1(16) . . ?
C33A C33 C32 83.1(19) . . ?
C34 C33 C32 128.1(12) . . ?
C34A C33 C32 114.5(15) . . ?
C34A C33A C33 112(4) . . ?
C34A C33A C34 76(3) . . ?
C33 C33A C34 54.0(17) . . ?
C34A C33A C32 175(4) . . ?
C33 C33A C32 63.2(17) . . ?
C34 C33A C32 100.5(17) . . ?
C33 C34 C33A 35.0(9) . . ?
C33 C34 C34A 57.7(12) . . ?
C33A C34 C34A 28.9(9) . . ?
C33A C34A C33 37(2) . . ?
C33A C34A C34 75(3) . . ?
C33 C34A C34 50.2(11) . . ?
O3 C35 C36 106.6(4) . . ?
C35 C36 C37 114.7(4) . . ?
C38 C37 C36 116.9(5) . . ?
O6 C39 C25 105.4(2) . . ?
O6 C41 C8 107.1(2) . 13_656 ?
N1 C43 C44 121.5(3) . . ?
C43 C44 C45 120.4(3) . . ?
C44 C45 C46 116.7(3) . . ?
C44 C45 C45 121.5(3) . 13_656 ?
C46 C45 C45 121.7(3) . 13_656 ?
C47 C46 C45 120.3(3) . . ?
N1 C47 C46 121.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 F3 F3A F4A -8.6(17) . . . . ?
F6 F3 F3A F4A -26(3) . . . . ?
F6 F3 F3A P1 -17.1(15) . . . . ?
F5 F4 F4A F3A 71.5(17) . . . . ?
P1 F4 F4A F3A 20.7(10) . . . . ?
F5 F4 F4A P1 50.8(11) . . . . ?
F3 F3A F4A F4 -12(2) . . . . ?
P1 F3A F4A F4 -21.1(10) . . . . ?
F3 F3A F4A P1 9.0(18) . . . . ?
F4A F4 F5 F5A -84.8(16) . . . . ?
P1 F4 F5 F5A -29.7(7) . . . . ?
F4A F4 F5 P1 -55.1(12) . . . . ?
F4 F5 F5A F6A 57.0(13) . . . . ?
P1 F5 F5A F6A 29.8(9) . . . . ?
F4 F5 F5A P1 27.2(6) . . . . ?
F3A F3 F6 F6A 25(2) . . . . ?
P1 F3 F6 F6A 6.0(6) . . . . ?
F3A F3 F6 P1 18.9(17) . . . . ?
F5 F5A F6A F6 -43(2) . . . . ?
P1 F5A F6A F6 -12.8(15) . . . . ?
F5 F5A F6A P1 -30.3(9) . . . . ?
P1 F6 F6A F5A 12.5(15) . . . . ?
F3 F6 F6A F5A 7.0(19) . . . . ?
F3 F6 F6A P1 -5.5(6) . . . . ?
F4A F4 P1 F3 -28.1(10) . . . . ?
F5 F4 P1 F3 -173.5(4) . . . . ?
F4A F4 P1 F6A 167.9(5) . . . . ?
F5 F4 P1 F6A 22.4(8) . . . . ?
F4A F4 P1 F3A -17.4(9) . . . . ?
F5 F4 P1 F3A -162.8(6) . . . . ?
F4A F4 P1 F5A 166.7(8) . . . . ?
F5 F4 P1 F5A 21.3(5) . . . . ?
F4A F4 P1 F1 -109.7(8) . . . . ?
F5 F4 P1 F1 104.9(4) . . . . ?
F4A F4 P1 F2 69.7(8) . . . . ?
F5 F4 P1 F2 -75.8(4) . . . . ?
F4A F4 P1 F5 145.4(10) . . . . ?
F5 F4 P1 F4A -145.4(10) . . . . ?
F4A F4 P1 F6 -131(6) . . . . ?
F5 F4 P1 F6 83(6) . . . . ?
F3A F3 P1 F4 20.9(12) . . . . ?
F6 F3 P1 F4 -172.6(5) . . . . ?
F3A F3 P1 F6A -170.7(10) . . . . ?
F6 F3 P1 F6A -4.2(4) . . . . ?
F6 F3 P1 F3A 166.5(11) . . . . ?
F3A F3 P1 F5A 175.2(9) . . . . ?
F6 F3 P1 F5A -18.3(8) . . . . ?
F3A F3 P1 F1 99.1(10) . . . . ?
F6 F3 P1 F1 -94.4(3) . . . . ?
F3A F3 P1 F2 -81.5(10) . . . . ?
F6 F3 P1 F2 85.0(3) . . . . ?
F3A F3 P1 F5 -12(3) . . . . ?
F6 F3 P1 F5 154.6(18) . . . . ?
F3A F3 P1 F4A 5.0(10) . . . . ?
F6 F3 P1 F4A 171.5(4) . . . . ?
F3A F3 P1 F6 -166.5(11) . . . . ?
F5A F6A P1 F4 -1.8(10) . . . . ?
F6 F6A P1 F4 171.0(7) . . . . ?
F5A F6A P1 F3 -167.1(6) . . . . ?
F6 F6A P1 F3 5.7(6) . . . . ?
F5A F6A P1 F3A -174.1(8) . . . . ?
F6 F6A P1 F3A -1.4(9) . . . . ?
F6 F6A P1 F5A 172.8(8) . . . . ?
F5A F6A P1 F1 -80.1(6) . . . . ?
F6 F6A P1 F1 92.7(5) . . . . ?
F5A F6A P1 F2 101.1(6) . . . . ?
F6 F6A P1 F2 -86.2(5) . . . . ?
F5A F6A P1 F5 16.4(6) . . . . ?
F6 F6A P1 F5 -170.8(5) . . . . ?
F5A F6A P1 F4A 33.6(19) . . . . ?
F6 F6A P1 F4A -153.6(16) . . . . ?
F5A F6A P1 F6 -172.8(8) . . . . ?
F3 F3A P1 F4 -161.6(11) . . . . ?
F4A F3A P1 F4 12.3(6) . . . . ?
F4A F3A P1 F3 173.8(12) . . . . ?
F3 F3A P1 F6A 13.1(14) . . . . ?
F4A F3A P1 F6A -173.1(4) . . . . ?
F3 F3A P1 F5A -32(8) . . . . ?
F4A F3A P1 F5A 142(7) . . . . ?
F3 F3A P1 F1 -80.6(10) . . . . ?
F4A F3A P1 F1 93.2(4) . . . . ?
F3 F3A P1 F2 98.4(10) . . . . ?
F4A F3A P1 F2 -87.8(4) . . . . ?
F3 F3A P1 F5 177.0(7) . . . . ?
F4A F3A P1 F5 -9.2(8) . . . . ?
F3 F3A P1 F4A -173.8(12) . . . . ?
F3 F3A P1 F6 12.2(10) . . . . ?
F4A F3A P1 F6 -174.0(4) . . . . ?
F6A F5A P1 F4 178.8(7) . . . . ?
F5 F5A P1 F4 -24.4(6) . . . . ?
F6A F5A P1 F3 21.5(10) . . . . ?
F5 F5A P1 F3 178.3(5) . . . . ?
F5 F5A P1 F6A 156.9(8) . . . . ?
F6A F5A P1 F3A 50(8) . . . . ?
F5 F5A P1 F3A -154(7) . . . . ?
F6A F5A P1 F1 98.3(5) . . . . ?
F5 F5A P1 F1 -104.8(4) . . . . ?
F6A F5A P1 F2 -80.6(5) . . . . ?
F5 F5A P1 F2 76.3(4) . . . . ?
F6A F5A P1 F5 -156.9(8) . . . . ?
F6A F5A P1 F4A -171.3(5) . . . . ?
F5 F5A P1 F4A -14.4(7) . . . . ?
F6A F5A P1 F6 4.9(6) . . . . ?
F5 F5A P1 F6 161.7(5) . . . . ?
F5A F5 P1 F4 149.6(7) . . . . ?
F5A F5 P1 F3 -174.2(19) . . . . ?
F4 F5 P1 F3 36(2) . . . . ?
F5A F5 P1 F6A -14.7(5) . . . . ?
F4 F5 P1 F6A -164.3(6) . . . . ?
F5A F5 P1 F3A 176.4(7) . . . . ?
F4 F5 P1 F3A 26.8(8) . . . . ?
F4 F5 P1 F5A -149.6(7) . . . . ?
F5A F5 P1 F1 75.6(5) . . . . ?
F4 F5 P1 F1 -74.0(5) . . . . ?
F5A F5 P1 F2 -104.0(5) . . . . ?
F4 F5 P1 F2 106.5(5) . . . . ?
F5A F5 P1 F4A 168.9(5) . . . . ?
F4 F5 P1 F4A 19.3(5) . . . . ?
F5A F5 P1 F6 -22.1(6) . . . . ?
F4 F5 P1 F6 -171.7(6) . . . . ?
F3A F4A P1 F4 -158.5(11) . . . . ?
F4 F4A P1 F3 155.3(9) . . . . ?
F3A F4A P1 F3 -3.2(7) . . . . ?
F4 F4A P1 F6A -45(2) . . . . ?
F3A F4A P1 F6A 156.8(17) . . . . ?
F4 F4A P1 F3A 158.5(11) . . . . ?
F4 F4A P1 F5A -17.2(11) . . . . ?
F3A F4A P1 F5A -175.7(6) . . . . ?
F4 F4A P1 F1 68.8(9) . . . . ?
F3A F4A P1 F1 -89.8(5) . . . . ?
F4 F4A P1 F2 -112.3(9) . . . . ?
F3A F4A P1 F2 89.2(5) . . . . ?
F4 F4A P1 F5 -27.5(9) . . . . ?
F3A F4A P1 F5 174.0(5) . . . . ?
F4 F4A P1 F6 170.1(9) . . . . ?
F3A F4A P1 F6 11.6(8) . . . . ?
F6A F6 P1 F4 -67(6) . . . . ?
F3 F6 P1 F4 107(6) . . . . ?
F6A F6 P1 F3 -173.9(6) . . . . ?
F3 F6 P1 F6A 173.9(6) . . . . ?
F6A F6 P1 F3A 179.1(6) . . . . ?
F3 F6 P1 F3A -7.0(6) . . . . ?
F6A F6 P1 F5A -4.7(5) . . . . ?
F3 F6 P1 F5A 169.2(4) . . . . ?
F6A F6 P1 F1 -88.7(5) . . . . ?
F3 F6 P1 F1 85.2(3) . . . . ?
F6A F6 P1 F2 91.9(5) . . . . ?
F3 F6 P1 F2 -94.1(3) . . . . ?
F6A F6 P1 F5 11.1(6) . . . . ?
F3 F6 P1 F5 -175.0(4) . . . . ?
F6A F6 P1 F4A 169.6(5) . . . . ?
F3 F6 P1 F4A -16.4(7) . . . . ?
C9 C1 C2 C3 -1.4(4) . . . . ?
C11 O4 C3 C4 -177.4(3) . . . . ?
C11 O4 C3 C2 2.0(4) . . . . ?
C1 C2 C3 O4 -178.7(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
O4 C3 C4 C10 179.2(2) . . . . ?
C2 C3 C4 C10 -0.3(4) . . . . ?
O4 C3 C4 C19 0.6(4) . . . . ?
C2 C3 C4 C19 -178.9(3) . . . . ?
C10 C5 C6 C7 -0.5(5) . . . . ?
C15 O5 C7 C8 -173.4(5) . . . . ?
C15 O5 C7 C6 7.5(6) . . . . ?
C5 C6 C7 O5 179.7(3) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
O5 C7 C8 C9 -179.5(3) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
O5 C7 C8 C41 4.8(4) . . . 13_656 ?
C6 C7 C8 C41 -176.1(3) . . . 13_656 ?
C2 C1 C9 C8 -179.2(3) . . . . ?
C2 C1 C9 C10 1.5(4) . . . . ?
C7 C8 C9 C1 -179.3(3) . . . . ?
C41 C8 C9 C1 -3.7(4) 13_656 . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C41 C8 C9 C10 175.6(2) 13_656 . . . ?
C3 C4 C10 C5 179.9(3) . . . . ?
C19 C4 C10 C5 -1.5(4) . . . . ?
C3 C4 C10 C9 0.4(4) . . . . ?
C19 C4 C10 C9 179.0(2) . . . . ?
C6 C5 C10 C4 -179.5(3) . . . . ?
C6 C5 C10 C9 0.1(4) . . . . ?
C1 C9 C10 C4 -0.9(4) . . . . ?
C8 C9 C10 C4 179.7(2) . . . . ?
C1 C9 C10 C5 179.5(2) . . . . ?
C8 C9 C10 C5 0.1(4) . . . . ?
C3 O4 C11 C12 176.2(3) . . . . ?
O4 C11 C12 C13 -64.5(5) . . . . ?
C11 C12 C13 C14 -70.1(7) . . . . ?
C7 O5 C15 C16 -165.3(4) . . . . ?
O5 C15 C16 C17A -46(2) . . . . ?
O5 C15 C16 C17 -78.8(6) . . . . ?
C15 C16 C17 C17A 162.5(10) . . . . ?
C17A C16 C17 C18 12.9(9) . . . . ?
C15 C16 C17 C18 175.5(4) . . . . ?
C15 C16 C17A C17 -37.2(19) . . . . ?
C17 C16 C17A C18 -43(2) . . . . ?
C15 C16 C17A C18 -80(3) . . . . ?
C18 C17 C17A C16 -163.0(11) . . . . ?
C16 C17 C17A C18 163.0(11) . . . . ?
C16 C17A C18 C17 40(2) . . . . ?
C16 C17 C18 C17A -11.8(8) . . . . ?
C20 O1 C19 C4 178.3(2) . . . . ?
C3 C4 C19 O1 104.3(3) . . . . ?
C10 C4 C19 O1 -74.3(3) . . . . ?
C19 O1 C20 C21 -177.4(2) . . . . ?
O1 C20 C21 C22 -98.6(3) . . . . ?
O1 C20 C21 C29 75.4(3) . . . . ?
C31 O2 C22 C21 -167.0(3) . . . . ?
C31 O2 C22 C23 16.1(5) . . . . ?
C29 C21 C22 O2 -175.3(2) . . . . ?
C20 C21 C22 O2 -1.4(4) . . . . ?
C29 C21 C22 C23 1.6(4) . . . . ?
C20 C21 C22 C23 175.6(3) . . . . ?
O2 C22 C23 C24 173.3(3) . . . . ?
C21 C22 C23 C24 -3.5(4) . . . . ?
C22 C23 C24 C30 2.0(4) . . . . ?
C35 O3 C26 C25 -173.2(3) . . . . ?
C35 O3 C26 C27 8.2(5) . . . . ?
C30 C25 C26 O3 -179.9(2) . . . . ?
C39 C25 C26 O3 -7.0(4) . . . . ?
C30 C25 C26 C27 -1.3(4) . . . . ?
C39 C25 C26 C27 171.6(3) . . . . ?
O3 C26 C27 C28 177.7(3) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C26 C27 C28 C29 1.5(4) . . . . ?
C27 C28 C29 C21 -177.4(3) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C22 C21 C29 C28 179.1(3) . . . . ?
C20 C21 C29 C28 5.1(4) . . . . ?
C22 C21 C29 C30 1.8(4) . . . . ?
C20 C21 C29 C30 -172.2(2) . . . . ?
C26 C25 C30 C24 -178.9(3) . . . . ?
C39 C25 C30 C24 8.5(4) . . . . ?
C26 C25 C30 C29 2.7(4) . . . . ?
C39 C25 C30 C29 -169.9(2) . . . . ?
C23 C24 C30 C25 -177.2(3) . . . . ?
C23 C24 C30 C29 1.3(4) . . . . ?
C28 C29 C30 C25 -2.0(4) . . . . ?
C21 C29 C30 C25 175.4(2) . . . . ?
C28 C29 C30 C24 179.4(2) . . . . ?
C21 C29 C30 C24 -3.2(4) . . . . ?
C22 O2 C31 C32 173.7(3) . . . . ?
O2 C31 C32 C33 -43.6(9) . . . . ?
O2 C31 C32 C33A -72.4(7) . . . . ?
C31 C32 C33 C33A -58.6(15) . . . . ?
C31 C32 C33 C34 -145(2) . . . . ?
C33A C32 C33 C34 -86(3) . . . . ?
C31 C32 C33 C34A -58.6(16) . . . . ?
C33A C32 C33 C34A 0.1(18) . . . . ?
C34 C33 C33A C34A -52(3) . . . . ?
C32 C33 C33A C34A 180(3) . . . . ?
C34A C33 C33A C34 52(3) . . . . ?
C32 C33 C33A C34 -128.3(12) . . . . ?
C34 C33 C33A C32 128.3(12) . . . . ?
C34A C33 C33A C32 -180(3) . . . . ?
C33 C32 C33A C34A -1(37) . . . . ?
C31 C32 C33A C34A 131(37) . . . . ?
C31 C32 C33A C33 132.4(12) . . . . ?
C33 C32 C33A C34 40.2(14) . . . . ?
C31 C32 C33A C34 172.6(10) . . . . ?
C34A C33 C34 C33A -25.5(19) . . . . ?
C32 C33 C34 C33A 82(3) . . . . ?
C33A C33 C34 C34A 25.5(19) . . . . ?
C32 C33 C34 C34A 108(2) . . . . ?
C34A C33A C34 C33 131(3) . . . . ?
C32 C33A C34 C33 -45.4(15) . . . . ?
C33 C33A C34 C34A -131(3) . . . . ?
C32 C33A C34 C34A -177(3) . . . . ?
C34 C33A C34A C33 -41(2) . . . . ?
C32 C33A C34A C33 1(35) . . . . ?
C33 C33A C34A C34 41(2) . . . . ?
C32 C33A C34A C34 42(38) . . . . ?
C34 C33 C34A C33A 124(4) . . . . ?
C32 C33 C34A C33A 0(3) . . . . ?
C33A C33 C34A C34 -124(4) . . . . ?
C32 C33 C34A C34 -124.5(14) . . . . ?
C33 C34 C34A C33A -31(2) . . . . ?
C33A C34 C34A C33 31(2) . . . . ?
C26 O3 C35 C36 162.4(3) . . . . ?
O3 C35 C36 C37 -62.4(6) . . . . ?
C35 C36 C37 C38 -57.2(7) . . . . ?
C41 O6 C39 C25 -167.2(2) . . . . ?
C26 C25 C39 O6 -76.5(3) . . . . ?
C30 C25 C39 O6 96.2(3) . . . . ?
C39 O6 C41 C8 -175.4(2) . . . 13_656 ?
C47 N1 C43 C44 -0.2(5) . . . . ?
C42 N1 C43 C44 179.6(3) . . . . ?
N1 C43 C44 C45 0.5(6) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C43 C44 C45 C45 179.8(3) . . . 13_656 ?
C44 C45 C46 C47 -1.0(5) . . . . ?
C45 C45 C46 C47 179.3(3) 13_656 . . . ?
C43 N1 C47 C46 -0.7(5) . . . . ?
C42 N1 C47 C46 179.5(3) . . . . ?
C45 C46 C47 N1 1.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        62.69
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.071
