# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ex641
_database_code_depnum_ccdc_archive 'CCDC 1856674'
loop_
_audit_author_name
_audit_author_address
chemistry
;Hiroshima University
Japan
;
_audit_update_record             
;
2018-07-19 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H21 F20 O3 P'
_chemical_formula_weight         912.50

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.9730(2)
_cell_length_b                   10.4830(2)
_cell_length_c                   19.3940(5)
_cell_angle_alpha                88.6960(10)
_cell_angle_beta                 79.3540(10)
_cell_angle_gamma                62.5700(10)
_cell_volume                     1764.13(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8569
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.63

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_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    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9362
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7683
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         27.95
_reflns_number_total             7683
_reflns_number_gt                6884
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.1641P)²+5.3163P] 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     SHELXL
_refine_ls_extinction_coef       0.108(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7683
_refine_ls_number_parameters     543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0935
_refine_ls_wR_factor_ref         0.2661
_refine_ls_wR_factor_gt          0.2444
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6079(4) 0.5579(4) 0.33341(16) 0.0186(6) Uani 1 1 d . . .
C2 C 0.5231(4) 0.4812(4) 0.3401(2) 0.0277(8) Uani 1 1 d . . .
H2A H 0.5480 0.4063 0.3058 0.033 Uiso 1 1 calc R . .
C3 C 0.4024(5) 0.5153(6) 0.3970(2) 0.0383(10) Uani 1 1 d . . .
H3A H 0.3423 0.4658 0.4005 0.046 Uiso 1 1 calc R . .
C4 C 0.3688(6) 0.6190(6) 0.4479(2) 0.0461(12) Uani 1 1 d . . .
H4A H 0.2867 0.6401 0.4869 0.055 Uiso 1 1 calc R . .
C5 C 0.4534(5) 0.6939(6) 0.4433(2) 0.0390(10) Uani 1 1 d . . .
H5A H 0.4302 0.7657 0.4790 0.047 Uiso 1 1 calc R . .
C6 C 0.5731(4) 0.6628(4) 0.38586(17) 0.0222(7) Uani 1 1 d . . .
C7 C 0.6828(4) 0.7286(4) 0.37380(16) 0.0190(6) Uani 1 1 d . . .
C8 C 0.7747(4) 0.6917(4) 0.43534(17) 0.0260(7) Uani 1 1 d . . .
C9 C 0.9394(6) 0.6765(6) 0.4195(2) 0.0420(11) Uani 1 1 d . . .
C10 C 0.5842(4) 0.8941(4) 0.3667(2) 0.0283(8) Uani 1 1 d . . .
C11 C 0.6535(7) 0.9946(6) 0.3497(3) 0.0530(13) Uani 1 1 d . . .
C12 C 0.7923(3) 0.3654(4) 0.21667(15) 0.0162(6) Uani 1 1 d . . .
C13 C 0.6857(4) 0.3446(4) 0.18624(18) 0.0213(7) Uani 1 1 d . . .
H13A H 0.5849 0.4215 0.1883 0.026 Uiso 1 1 calc R . .
C14 C 0.7277(4) 0.2119(4) 0.15321(19) 0.0254(7) Uani 1 1 d . . .
H14A H 0.6553 0.1987 0.1325 0.030 Uiso 1 1 calc R . .
C15 C 0.8753(4) 0.0974(4) 0.15005(19) 0.0250(7) Uani 1 1 d . . .
H15A H 0.9017 0.0063 0.1284 0.030 Uiso 1 1 calc R . .
C16 C 0.9830(4) 0.1163(4) 0.17833(17) 0.0221(7) Uani 1 1 d . . .
H16A H 1.0845 0.0399 0.1752 0.027 Uiso 1 1 calc R . .
C17 C 0.9391(4) 0.2500(4) 0.21146(16) 0.0166(6) Uani 1 1 d . . .
C18 C 1.0413(4) 0.2923(4) 0.24375(16) 0.0172(6) Uani 1 1 d . . .
C19 C 1.1130(4) 0.1945(4) 0.30227(18) 0.0231(7) Uani 1 1 d . . .
C20 C 1.0040(5) 0.1607(5) 0.3579(2) 0.0332(9) Uani 1 1 d . . .
C21 C 1.1669(4) 0.2979(4) 0.18334(18) 0.0215(7) Uani 1 1 d . . .
C22 C 1.2866(5) 0.3404(5) 0.2004(2) 0.0345(9) Uani 1 1 d . . .
C23 C 0.7496(4) 0.6514(4) 0.19014(16) 0.0192(6) Uani 1 1 d . . .
H23A H 0.6744 0.7488 0.2118 0.023 Uiso 1 1 calc R . .
H23B H 0.8498 0.6526 0.1775 0.023 Uiso 1 1 calc R . .
C24 C 0.7042(4) 0.6421(4) 0.11910(16) 0.0221(7) Uani 1 1 d . . .
C25 C 0.5375(4) 0.6703(4) 0.12509(19) 0.0256(7) Uani 1 1 d . . .
C26 C 0.4272(4) 0.7222(4) 0.1870(2) 0.0300(8) Uani 1 1 d . . .
H26A H 0.4543 0.7432 0.2282 0.036 Uiso 1 1 calc R . .
C27 C 0.2774(5) 0.7439(5) 0.1894(3) 0.0400(10) Uani 1 1 d . . .
H27A H 0.2039 0.7777 0.2322 0.048 Uiso 1 1 calc R . .
C28 C 0.2363(6) 0.7161(5) 0.1295(3) 0.0491(13) Uani 1 1 d . . .
H28A H 0.1347 0.7299 0.1311 0.059 Uiso 1 1 calc R . .
C29 C 0.3439(6) 0.6679(5) 0.0667(3) 0.0471(12) Uani 1 1 d . . .
H29A H 0.3151 0.6509 0.0252 0.056 Uiso 1 1 calc R . .
C30 C 0.4933(5) 0.6447(5) 0.0646(2) 0.0360(9) Uani 1 1 d . . .
H30A H 0.5664 0.6110 0.0216 0.043 Uiso 1 1 calc R . .
C31 C 0.7318(4) 0.7565(4) 0.07675(17) 0.0248(7) Uani 1 1 d . . .
C32 C 0.6158(5) 0.8965(4) 0.0771(2) 0.0301(8) Uani 1 1 d . . .
H32A H 0.5148 0.9230 0.1028 0.036 Uiso 1 1 calc R . .
C33 C 0.6469(5) 0.9990(5) 0.0399(2) 0.0356(9) Uani 1 1 d . . .
H33A H 0.5664 1.0944 0.0401 0.043 Uiso 1 1 calc R . .
C34 C 0.7933(6) 0.9628(5) 0.0027(2) 0.0374(10) Uani 1 1 d . . .
H34A H 0.8135 1.0322 -0.0231 0.045 Uiso 1 1 calc R . .
C35 C 0.9113(6) 0.8232(5) 0.0037(2) 0.0374(10) Uani 1 1 d . . .
H35A H 1.0130 0.7981 -0.0205 0.045 Uiso 1 1 calc R . .
C36 C 0.8806(5) 0.7209(5) 0.03970(19) 0.0322(9) Uani 1 1 d . . .
H36A H 0.9613 0.6257 0.0393 0.039 Uiso 1 1 calc R . .
O1 O 0.7857(3) 0.6661(3) 0.31146(11) 0.0181(5) Uani 1 1 d . . .
O2 O 0.9508(2) 0.4339(2) 0.27477(11) 0.0163(5) Uani 1 1 d . . .
O3 O 0.8066(3) 0.5081(3) 0.07864(13) 0.0277(6) Uani 1 1 d . . .
H3A H 0.7941 0.4410 0.0983 0.041 Uiso 1 1 calc R . .
P1 P 0.77066(8) 0.53059(8) 0.26336(4) 0.0135(2) Uani 1 1 d . . .
F1 F 0.7914(4) 0.5660(4) 0.4591(2) 0.0600(10) Uani 1 1 d . . .
F2 F 0.6946(4) 0.7900(4) 0.49029(14) 0.0646(11) Uani 1 1 d . . .
F3 F 0.9620(5) 0.7603(5) 0.3767(2) 0.0751(12) Uani 1 1 d . . .
F4 F 1.0365(4) 0.5420(4) 0.38811(19) 0.0618(10) Uani 1 1 d . . .
F5 F 0.9850(4) 0.6747(4) 0.47963(17) 0.0598(9) Uani 1 1 d . . .
F6 F 0.4711(4) 0.9547(4) 0.42464(17) 0.0586(9) Uani 1 1 d . . .
F7 F 0.5080(4) 0.9027(3) 0.31411(17) 0.0496(8) Uani 1 1 d . . .
F8 F 0.7695(6) 0.9453(4) 0.29723(19) 0.0738(12) Uani 1 1 d . . .
F9 F 0.7066(5) 1.0145(4) 0.40561(19) 0.0647(10) Uani 1 1 d . . .
F10 F 0.5517(6) 1.1235(4) 0.3392(2) 0.0820(13) Uani 1 1 d . . .
F11 F 1.1760(3) 0.2544(3) 0.33744(13) 0.0363(6) Uani 1 1 d . . .
F12 F 1.2266(3) 0.0656(3) 0.27185(13) 0.0372(6) Uani 1 1 d . . .
F13 F 0.9616(5) 0.0742(4) 0.33118(16) 0.0629(10) Uani 1 1 d . . .
F14 F 0.8796(4) 0.2782(4) 0.38519(18) 0.0689(12) Uani 1 1 d . . .
F15 F 1.0757(4) 0.0956(4) 0.40936(15) 0.0556(9) Uani 1 1 d . . .
F16 F 1.0901(2) 0.3952(3) 0.13985(11) 0.0307(5) Uani 1 1 d . . .
F17 F 1.2494(3) 0.1693(3) 0.14528(13) 0.0356(6) Uani 1 1 d . . .
F18 F 1.3921(3) 0.2345(4) 0.22914(18) 0.0573(9) Uani 1 1 d . . .
F19 F 1.2228(4) 0.4590(4) 0.24178(17) 0.0546(8) Uani 1 1 d . . .
F20 F 1.3602(3) 0.3635(3) 0.14024(15) 0.0445(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.390(5) . ?
C1 C2 1.400(5) . ?
C1 P1 1.827(3) . ?
C2 C3 1.388(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.365(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.524(5) . ?
C7 O1 1.379(4) . ?
C7 C10 1.570(5) . ?
C7 C8 1.572(5) . ?
C8 F1 1.333(5) . ?
C8 F2 1.347(4) . ?
C8 C9 1.546(6) . ?
C9 F3 1.262(6) . ?
C9 F5 1.324(5) . ?
C9 F4 1.365(6) . ?
C10 F6 1.357(5) . ?
C10 F7 1.358(4) . ?
C10 C11 1.506(7) . ?
C11 F8 1.296(8) . ?
C11 F10 1.304(7) . ?
C11 F9 1.350(7) . ?
C12 C17 1.391(4) . ?
C12 C13 1.406(4) . ?
C12 P1 1.876(3) . ?
C13 C14 1.388(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.398(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.394(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.514(4) . ?
C18 O2 1.409(4) . ?
C18 C19 1.556(5) . ?
C18 C21 1.571(4) . ?
C19 F11 1.340(4) . ?
C19 F12 1.355(4) . ?
C19 C20 1.542(5) . ?
C20 F14 1.310(5) . ?
C20 F13 1.314(5) . ?
C20 F15 1.325(5) . ?
C21 F16 1.348(4) . ?
C21 F17 1.355(4) . ?
C21 C22 1.542(5) . ?
C22 F19 1.312(6) . ?
C22 F18 1.327(5) . ?
C22 F20 1.340(5) . ?
C23 C24 1.546(4) . ?
C23 P1 1.857(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O3 1.436(4) . ?
C24 C25 1.531(5) . ?
C24 C31 1.538(5) . ?
C25 C26 1.392(5) . ?
C25 C30 1.399(5) . ?
C26 C27 1.395(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.380(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.391(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.387(7) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.388(5) . ?
C31 C36 1.403(5) . ?
C32 C33 1.400(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.382(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.396(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.385(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
O1 P1 1.794(2) . ?
O2 P1 1.662(2) . ?
O3 H3A 0.8400 . ?

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
C6 C1 C2 118.9(3) . . ?
C6 C1 P1 114.2(2) . . ?
C2 C1 P1 126.8(3) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C1 C6 C5 120.8(3) . . ?
C1 C6 C7 112.6(3) . . ?
C5 C6 C7 126.5(3) . . ?
O1 C7 C6 107.9(3) . . ?
O1 C7 C10 109.3(3) . . ?
C6 C7 C10 107.5(3) . . ?
O1 C7 C8 108.7(3) . . ?
C6 C7 C8 108.9(3) . . ?
C10 C7 C8 114.5(3) . . ?
F1 C8 F2 105.9(4) . . ?
F1 C8 C9 104.9(3) . . ?
F2 C8 C9 106.9(3) . . ?
F1 C8 C7 109.6(3) . . ?
F2 C8 C7 110.5(3) . . ?
C9 C8 C7 118.2(3) . . ?
F3 C9 F5 114.7(4) . . ?
F3 C9 F4 104.4(5) . . ?
F5 C9 F4 103.7(4) . . ?
F3 C9 C8 116.3(4) . . ?
F5 C9 C8 109.1(4) . . ?
F4 C9 C8 107.6(4) . . ?
F6 C10 F7 104.4(3) . . ?
F6 C10 C11 106.8(4) . . ?
F7 C10 C11 105.5(4) . . ?
F6 C10 C7 110.1(3) . . ?
F7 C10 C7 105.2(3) . . ?
C11 C10 C7 123.2(4) . . ?
F8 C11 F10 110.3(5) . . ?
F8 C11 F9 106.6(5) . . ?
F10 C11 F9 104.3(5) . . ?
F8 C11 C10 113.1(5) . . ?
F10 C11 C10 112.3(5) . . ?
F9 C11 C10 109.7(4) . . ?
C17 C12 C13 117.8(3) . . ?
C17 C12 P1 112.4(2) . . ?
C13 C12 P1 129.8(2) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 118.4(3) . . ?
C15 C16 H16A 120.8 . . ?
C17 C16 H16A 120.8 . . ?
C12 C17 C16 122.8(3) . . ?
C12 C17 C18 111.0(3) . . ?
C16 C17 C18 126.1(3) . . ?
O2 C18 C17 108.1(2) . . ?
O2 C18 C19 107.4(2) . . ?
C17 C18 C19 113.6(3) . . ?
O2 C18 C21 106.3(3) . . ?
C17 C18 C21 108.8(3) . . ?
C19 C18 C21 112.3(3) . . ?
F11 C19 F12 107.9(3) . . ?
F11 C19 C20 106.5(3) . . ?
F12 C19 C20 106.2(3) . . ?
F11 C19 C18 110.0(3) . . ?
F12 C19 C18 108.9(3) . . ?
C20 C19 C18 117.0(3) . . ?
F14 C20 F13 108.2(4) . . ?
F14 C20 F15 108.3(4) . . ?
F13 C20 F15 107.6(4) . . ?
F14 C20 C19 111.5(3) . . ?
F13 C20 C19 111.6(3) . . ?
F15 C20 C19 109.6(3) . . ?
F16 C21 F17 107.0(3) . . ?
F16 C21 C22 105.9(3) . . ?
F17 C21 C22 105.7(3) . . ?
F16 C21 C18 106.4(2) . . ?
F17 C21 C18 110.5(3) . . ?
C22 C21 C18 120.5(3) . . ?
F19 C22 F18 109.8(4) . . ?
F19 C22 F20 107.7(4) . . ?
F18 C22 F20 107.1(3) . . ?
F19 C22 C21 112.4(3) . . ?
F18 C22 C21 111.1(4) . . ?
F20 C22 C21 108.6(3) . . ?
C24 C23 P1 129.1(3) . . ?
C24 C23 H23A 105.0 . . ?
P1 C23 H23A 105.0 . . ?
C24 C23 H23B 105.0 . . ?
P1 C23 H23B 105.0 . . ?
H23A C23 H23B 105.9 . . ?
O3 C24 C25 109.5(3) . . ?
O3 C24 C31 104.8(3) . . ?
C25 C24 C31 110.5(3) . . ?
O3 C24 C23 112.6(3) . . ?
C25 C24 C23 114.5(3) . . ?
C31 C24 C23 104.4(3) . . ?
C26 C25 C30 118.4(4) . . ?
C26 C25 C24 123.6(3) . . ?
C30 C25 C24 118.0(3) . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C25 120.7(4) . . ?
C29 C30 H30A 119.6 . . ?
C25 C30 H30A 119.6 . . ?
C32 C31 C36 118.8(4) . . ?
C32 C31 C24 122.0(3) . . ?
C36 C31 C24 119.1(3) . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 119.2(4) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C31 120.7(4) . . ?
C35 C36 H36A 119.7 . . ?
C31 C36 H36A 119.7 . . ?
C7 O1 P1 118.7(2) . . ?
C18 O2 P1 120.45(19) . . ?
C24 O3 H3A 109.5 . . ?
O2 P1 O1 81.48(11) . . ?
O2 P1 C1 120.82(13) . . ?
O1 P1 C1 86.57(13) . . ?
O2 P1 C23 114.32(13) . . ?
O1 P1 C23 84.88(13) . . ?
C1 P1 C23 122.00(15) . . ?
O2 P1 C12 87.60(13) . . ?
O1 P1 C12 169.02(13) . . ?
C1 P1 C12 98.16(14) . . ?
C23 P1 C12 100.75(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.7(6) . . . . ?
P1 C1 C2 C3 179.8(3) . . . . ?
C1 C2 C3 C4 -2.4(7) . . . . ?
C2 C3 C4 C5 0.9(9) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C2 C1 C6 C5 -1.5(6) . . . . ?
P1 C1 C6 C5 -178.9(3) . . . . ?
C2 C1 C6 C7 175.7(3) . . . . ?
P1 C1 C6 C7 -1.7(4) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
C4 C5 C6 C7 -176.8(4) . . . . ?
C1 C6 C7 O1 1.7(4) . . . . ?
C5 C6 C7 O1 178.7(4) . . . . ?
C1 C6 C7 C10 119.4(3) . . . . ?
C5 C6 C7 C10 -63.6(5) . . . . ?
C1 C6 C7 C8 -116.1(3) . . . . ?
C5 C6 C7 C8 60.9(5) . . . . ?
O1 C7 C8 F1 -87.2(4) . . . . ?
C6 C7 C8 F1 30.1(4) . . . . ?
C10 C7 C8 F1 150.3(3) . . . . ?
O1 C7 C8 F2 156.5(3) . . . . ?
C6 C7 C8 F2 -86.3(4) . . . . ?
C10 C7 C8 F2 34.0(5) . . . . ?
O1 C7 C8 C9 32.8(5) . . . . ?
C6 C7 C8 C9 150.1(4) . . . . ?
C10 C7 C8 C9 -89.6(4) . . . . ?
F1 C8 C9 F3 158.3(5) . . . . ?
F2 C8 C9 F3 -89.6(5) . . . . ?
C7 C8 C9 F3 35.8(6) . . . . ?
F1 C8 C9 F5 -70.1(5) . . . . ?
F2 C8 C9 F5 42.1(5) . . . . ?
C7 C8 C9 F5 167.5(4) . . . . ?
F1 C8 C9 F4 41.7(4) . . . . ?
F2 C8 C9 F4 153.9(4) . . . . ?
C7 C8 C9 F4 -80.7(4) . . . . ?
O1 C7 C10 F6 173.3(3) . . . . ?
C6 C7 C10 F6 56.6(4) . . . . ?
C8 C7 C10 F6 -64.5(4) . . . . ?
O1 C7 C10 F7 61.3(4) . . . . ?
C6 C7 C10 F7 -55.4(4) . . . . ?
C8 C7 C10 F7 -176.5(3) . . . . ?
O1 C7 C10 C11 -59.2(5) . . . . ?
C6 C7 C10 C11 -176.0(4) . . . . ?
C8 C7 C10 C11 62.9(5) . . . . ?
F6 C10 C11 F8 176.5(4) . . . . ?
F7 C10 C11 F8 -72.8(5) . . . . ?
C7 C10 C11 F8 47.6(6) . . . . ?
F6 C10 C11 F10 -57.9(6) . . . . ?
F7 C10 C11 F10 52.8(6) . . . . ?
C7 C10 C11 F10 173.3(4) . . . . ?
F6 C10 C11 F9 57.6(5) . . . . ?
F7 C10 C11 F9 168.4(4) . . . . ?
C7 C10 C11 F9 -71.2(6) . . . . ?
C17 C12 C13 C14 0.8(5) . . . . ?
P1 C12 C13 C14 179.2(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C14 C15 C16 C17 1.8(5) . . . . ?
C13 C12 C17 C16 -0.7(5) . . . . ?
P1 C12 C17 C16 -179.4(3) . . . . ?
C13 C12 C17 C18 177.3(3) . . . . ?
P1 C12 C17 C18 -1.3(3) . . . . ?
C15 C16 C17 C12 -0.6(5) . . . . ?
C15 C16 C17 C18 -178.3(3) . . . . ?
C12 C17 C18 O2 5.0(4) . . . . ?
C16 C17 C18 O2 -177.1(3) . . . . ?
C12 C17 C18 C19 124.0(3) . . . . ?
C16 C17 C18 C19 -58.0(4) . . . . ?
C12 C17 C18 C21 -110.1(3) . . . . ?
C16 C17 C18 C21 67.9(4) . . . . ?
O2 C18 C19 F11 -48.4(4) . . . . ?
C17 C18 C19 F11 -167.9(3) . . . . ?
C21 C18 C19 F11 68.1(4) . . . . ?
O2 C18 C19 F12 -166.5(3) . . . . ?
C17 C18 C19 F12 74.1(3) . . . . ?
C21 C18 C19 F12 -50.0(4) . . . . ?
O2 C18 C19 C20 73.2(4) . . . . ?
C17 C18 C19 C20 -46.3(4) . . . . ?
C21 C18 C19 C20 -170.3(3) . . . . ?
F11 C19 C20 F14 72.6(4) . . . . ?
F12 C19 C20 F14 -172.6(3) . . . . ?
C18 C19 C20 F14 -50.8(5) . . . . ?
F11 C19 C20 F13 -166.3(4) . . . . ?
F12 C19 C20 F13 -51.5(4) . . . . ?
C18 C19 C20 F13 70.3(5) . . . . ?
F11 C19 C20 F15 -47.2(5) . . . . ?
F12 C19 C20 F15 67.6(4) . . . . ?
C18 C19 C20 F15 -170.7(3) . . . . ?
O2 C18 C21 F16 -57.4(3) . . . . ?
C17 C18 C21 F16 58.8(3) . . . . ?
C19 C18 C21 F16 -174.6(3) . . . . ?
O2 C18 C21 F17 -173.3(3) . . . . ?
C17 C18 C21 F17 -57.1(3) . . . . ?
C19 C18 C21 F17 69.6(3) . . . . ?
O2 C18 C21 C22 62.9(4) . . . . ?
C17 C18 C21 C22 179.1(3) . . . . ?
C19 C18 C21 C22 -54.2(4) . . . . ?
F16 C21 C22 F19 71.2(4) . . . . ?
F17 C21 C22 F19 -175.4(3) . . . . ?
C18 C21 C22 F19 -49.4(5) . . . . ?
F16 C21 C22 F18 -165.4(3) . . . . ?
F17 C21 C22 F18 -52.0(4) . . . . ?
C18 C21 C22 F18 74.1(5) . . . . ?
F16 C21 C22 F20 -47.8(4) . . . . ?
F17 C21 C22 F20 65.5(4) . . . . ?
C18 C21 C22 F20 -168.4(3) . . . . ?
P1 C23 C24 O3 -58.1(4) . . . . ?
P1 C23 C24 C25 67.9(4) . . . . ?
P1 C23 C24 C31 -171.2(3) . . . . ?
O3 C24 C25 C26 137.3(4) . . . . ?
C31 C24 C25 C26 -107.8(4) . . . . ?
C23 C24 C25 C26 9.7(5) . . . . ?
O3 C24 C25 C30 -43.8(4) . . . . ?
C31 C24 C25 C30 71.1(4) . . . . ?
C23 C24 C25 C30 -171.4(3) . . . . ?
C30 C25 C26 C27 2.0(6) . . . . ?
C24 C25 C26 C27 -179.1(4) . . . . ?
C25 C26 C27 C28 -1.1(7) . . . . ?
C26 C27 C28 C29 -0.6(7) . . . . ?
C27 C28 C29 C30 1.5(7) . . . . ?
C28 C29 C30 C25 -0.6(7) . . . . ?
C26 C25 C30 C29 -1.2(6) . . . . ?
C24 C25 C30 C29 179.9(4) . . . . ?
O3 C24 C31 C32 148.8(3) . . . . ?
C25 C24 C31 C32 30.9(4) . . . . ?
C23 C24 C31 C32 -92.7(4) . . . . ?
O3 C24 C31 C36 -34.9(4) . . . . ?
C25 C24 C31 C36 -152.7(3) . . . . ?
C23 C24 C31 C36 83.7(4) . . . . ?
C36 C31 C32 C33 1.3(5) . . . . ?
C24 C31 C32 C33 177.7(3) . . . . ?
C31 C32 C33 C34 -0.5(6) . . . . ?
C32 C33 C34 C35 -1.1(6) . . . . ?
C33 C34 C35 C36 1.9(6) . . . . ?
C34 C35 C36 C31 -1.2(6) . . . . ?
C32 C31 C36 C35 -0.5(6) . . . . ?
C24 C31 C36 C35 -177.0(4) . . . . ?
C6 C7 O1 P1 -1.0(3) . . . . ?
C10 C7 O1 P1 -117.5(3) . . . . ?
C8 C7 O1 P1 116.9(3) . . . . ?
C17 C18 O2 P1 -7.3(3) . . . . ?
C19 C18 O2 P1 -130.3(2) . . . . ?
C21 C18 O2 P1 109.3(2) . . . . ?
C18 O2 P1 O1 -175.5(2) . . . . ?
C18 O2 P1 C1 103.7(2) . . . . ?
C18 O2 P1 C23 -95.1(2) . . . . ?
C18 O2 P1 C12 5.7(2) . . . . ?
C7 O1 P1 O2 -121.8(2) . . . . ?
C7 O1 P1 C1 0.1(2) . . . . ?
C7 O1 P1 C23 122.7(3) . . . . ?
C7 O1 P1 C12 -115.8(6) . . . . ?
C6 C1 P1 O2 78.9(3) . . . . ?
C2 C1 P1 O2 -98.3(3) . . . . ?
C6 C1 P1 O1 0.9(3) . . . . ?
C2 C1 P1 O1 -176.3(3) . . . . ?
C6 C1 P1 C23 -80.9(3) . . . . ?
C2 C1 P1 C23 102.0(4) . . . . ?
C6 C1 P1 C12 171.0(3) . . . . ?
C2 C1 P1 C12 -6.2(4) . . . . ?
C24 C23 P1 O2 111.5(3) . . . . ?
C24 C23 P1 O1 -170.3(3) . . . . ?
C24 C23 P1 C1 -87.5(3) . . . . ?
C24 C23 P1 C12 19.2(3) . . . . ?
C17 C12 P1 O2 -2.1(2) . . . . ?
C13 C12 P1 O2 179.4(3) . . . . ?
C17 C12 P1 O1 -8.0(8) . . . . ?
C13 C12 P1 O1 173.5(5) . . . . ?
C17 C12 P1 C1 -122.9(2) . . . . ?
C13 C12 P1 C1 58.6(3) . . . . ?
C17 C12 P1 C23 112.2(2) . . . . ?
C13 C12 P1 C23 -66.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.907
_diffrn_reflns_theta_full        27.95
_diffrn_measured_fraction_theta_full 0.907
_refine_diff_density_max         2.415
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.311
####################################################################### 
# 
# 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_ex624p
_database_code_depnum_ccdc_archive 'CCDC 1856675'
loop_
_audit_author_name
_audit_author_address
chemistry
;Hiroshima University
Japan
;
_audit_update_record             
;
2018-07-19 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H23 Cl2 F20 O3 P'
_chemical_formula_weight         997.42

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   39.2730(6)
_cell_length_b                   9.55300(10)
_cell_length_c                   26.3550(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.505(5)
_cell_angle_gamma                90.00
_cell_volume                     7843.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8765
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      24.36

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3984
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8582
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    4.3140
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         27.93
_reflns_number_total             8582
_reflns_number_gt                6104
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1312P)²+11.1201P] 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         8582
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.2239
_refine_ls_wR_factor_gt          0.2003
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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
C1 C 0.68359(10) 0.3336(3) 0.56675(14) 0.0258(6) Uani 1 1 d . . .
C2 C 0.66848(11) 0.4716(3) 0.55220(16) 0.0317(7) Uani 1 1 d . . .
H2A H 0.6388 0.4906 0.5295 0.038 Uiso 1 1 calc R . .
C3 C 0.69732(12) 0.5801(3) 0.57127(18) 0.0384(8) Uani 1 1 d . . .
H3A H 0.6871 0.6736 0.5599 0.046 Uiso 1 1 calc R . .
C4 C 0.74089(13) 0.5538(4) 0.6067(2) 0.0458(9) Uani 1 1 d . . .
H4A H 0.7604 0.6297 0.6212 0.055 Uiso 1 1 calc R . .
C5 C 0.75619(12) 0.4188(4) 0.62104(19) 0.0421(8) Uani 1 1 d . . .
H5A H 0.7860 0.4006 0.6449 0.050 Uiso 1 1 calc R . .
C6 C 0.72695(10) 0.3089(3) 0.59986(16) 0.0311(7) Uani 1 1 d . . .
C7 C 0.73802(10) 0.1536(3) 0.60926(16) 0.0302(7) Uani 1 1 d . . .
C8 C 0.76681(10) 0.1102(4) 0.68055(18) 0.0380(8) Uani 1 1 d . . .
C9 C 0.75546(12) 0.1666(4) 0.72354(17) 0.0443(9) Uani 1 1 d . . .
C10 C 0.75944(11) 0.1151(4) 0.57614(18) 0.0372(8) Uani 1 1 d . . .
C11 C 0.77558(14) -0.0352(4) 0.5805(2) 0.0515(10) Uani 1 1 d . . .
C12 C 0.63391(10) 0.0534(3) 0.57525(14) 0.0257(6) Uani 1 1 d . . .
C13 C 0.65258(10) -0.0762(3) 0.60280(15) 0.0299(6) Uani 1 1 d . . .
H13A H 0.6779 -0.1050 0.6085 0.036 Uiso 1 1 calc R . .
C14 C 0.63372(11) -0.1626(4) 0.62171(16) 0.0356(7) Uani 1 1 d . . .
H14A H 0.6458 -0.2518 0.6396 0.043 Uiso 1 1 calc R . .
C15 C 0.59747(12) -0.1198(4) 0.61473(17) 0.0400(8) Uani 1 1 d . . .
H15A H 0.5849 -0.1802 0.6278 0.048 Uiso 1 1 calc R . .
C16 C 0.57916(11) 0.0101(4) 0.58887(17) 0.0365(7) Uani 1 1 d . . .
H16A H 0.5547 0.0405 0.5852 0.044 Uiso 1 1 calc R . .
C17 C 0.59746(10) 0.0945(3) 0.56844(15) 0.0280(6) Uani 1 1 d . . .
C18 C 0.58108(10) 0.2375(3) 0.53634(15) 0.0287(6) Uani 1 1 d . . .
C19 C 0.58300(13) 0.3498(4) 0.5808(2) 0.0408(8) Uani 1 1 d . . .
C20 C 0.62420(15) 0.3628(4) 0.6497(2) 0.0473(10) Uani 1 1 d . . .
C21 C 0.53441(11) 0.2198(4) 0.47288(18) 0.0360(7) Uani 1 1 d . . .
C22 C 0.51206(12) 0.3422(4) 0.4255(2) 0.0477(9) Uani 1 1 d . . .
C23 C 0.62993(10) 0.1426(3) 0.45743(14) 0.0258(6) Uani 1 1 d . . .
H23A H 0.6024 0.1936 0.4295 0.031 Uiso 1 1 calc R . .
H23B H 0.6502 0.1884 0.4521 0.031 Uiso 1 1 calc R . .
C24 C 0.62191(10) -0.0080(3) 0.42923(15) 0.0277(6) Uani 1 1 d . . .
C25 C 0.62520(11) -0.0037(3) 0.37372(16) 0.0317(7) Uani 1 1 d . . .
C26 C 0.63685(13) -0.1248(4) 0.35873(19) 0.0420(8) Uani 1 1 d . . .
H26A H 0.6439 -0.2066 0.3839 0.050 Uiso 1 1 calc R . .
C27 C 0.63833(14) -0.1282(4) 0.3074(2) 0.0487(10) Uani 1 1 d . . .
H27A H 0.6463 -0.2120 0.2978 0.058 Uiso 1 1 calc R . .
C28 C 0.62821(13) -0.0104(4) 0.27037(18) 0.0445(9) Uani 1 1 d . . .
H28A H 0.6294 -0.0127 0.2354 0.053 Uiso 1 1 calc R . .
C29 C 0.61642(13) 0.1106(4) 0.28454(18) 0.0425(8) Uani 1 1 d . . .
H29A H 0.6092 0.1917 0.2590 0.051 Uiso 1 1 calc R . .
C30 C 0.61510(12) 0.1145(4) 0.33611(16) 0.0363(7) Uani 1 1 d . . .
H30A H 0.6072 0.1987 0.3457 0.044 Uiso 1 1 calc R . .
C31 C 0.57783(11) -0.0665(4) 0.40378(16) 0.0344(7) Uani 1 1 d . . .
C32 C 0.54065(13) -0.0182(5) 0.34639(19) 0.0494(10) Uani 1 1 d . . .
H32A H 0.5426 0.0522 0.3228 0.059 Uiso 1 1 calc R . .
C33 C 0.50040(15) -0.0723(6) 0.3231(2) 0.0634(13) Uani 1 1 d . . .
H33A H 0.4754 -0.0391 0.2836 0.076 Uiso 1 1 calc R . .
C34 C 0.49686(17) -0.1718(6) 0.3563(3) 0.0661(14) Uani 1 1 d . . .
H34A H 0.4694 -0.2075 0.3404 0.079 Uiso 1 1 calc R . .
C35 C 0.53327(16) -0.2210(5) 0.4135(3) 0.0598(12) Uani 1 1 d . . .
H35A H 0.5308 -0.2902 0.4370 0.072 Uiso 1 1 calc R . .
C36 C 0.57350(14) -0.1692(4) 0.4367(2) 0.0455(9) Uani 1 1 d . . .
H36A H 0.5984 -0.2049 0.4756 0.055 Uiso 1 1 calc R . .
P1 P 0.65029(2) 0.17601(7) 0.54026(4) 0.02272(18) Uani 1 1 d . . .
O1 O 0.69917(6) 0.0798(2) 0.57658(10) 0.0265(4) Uani 1 1 d . . .
O2 O 0.60679(7) 0.2802(2) 0.51955(10) 0.0266(4) Uani 1 1 d . . .
O3 O 0.65251(8) -0.1048(2) 0.47610(11) 0.0360(5) Uani 1 1 d . . .
H3A H 0.6761 -0.0641 0.5017 0.054 Uiso 1 1 calc R . .
F1 F 0.80787(7) 0.1516(3) 0.70917(11) 0.0527(6) Uani 1 1 d . . .
F2 F 0.76698(7) -0.0312(2) 0.68512(11) 0.0454(5) Uani 1 1 d . . .
F3 F 0.71498(7) 0.1396(3) 0.69886(11) 0.0554(6) Uani 1 1 d . . .
F4 F 0.76180(9) 0.3032(3) 0.73290(12) 0.0621(7) Uani 1 1 d . . .
F5 F 0.78041(8) 0.1052(3) 0.78046(11) 0.0602(7) Uani 1 1 d . . .
F6 F 0.79322(7) 0.1986(2) 0.59699(12) 0.0512(6) Uani 1 1 d . . .
F7 F 0.72919(7) 0.1402(2) 0.51262(10) 0.0429(5) Uani 1 1 d . . .
F8 F 0.74593(8) -0.1306(2) 0.56528(15) 0.0608(7) Uani 1 1 d . . .
F9 F 0.81069(8) -0.0634(3) 0.63831(14) 0.0646(7) Uani 1 1 d . . .
F10 F 0.78421(10) -0.0486(3) 0.53910(16) 0.0711(8) Uani 1 1 d . . .
F11 F 0.55104(9) 0.3293(3) 0.58559(15) 0.0630(7) Uani 1 1 d . . .
F12 F 0.57692(9) 0.4789(2) 0.55410(13) 0.0554(6) Uani 1 1 d . . .
F13 F 0.65843(8) 0.3790(3) 0.65216(12) 0.0603(7) Uani 1 1 d . . .
F14 F 0.63044(11) 0.2518(3) 0.68394(12) 0.0791(10) Uani 1 1 d . . .
F15 F 0.62130(11) 0.4726(3) 0.67754(16) 0.0815(10) Uani 1 1 d . . .
F16 F 0.50712(7) 0.1748(3) 0.48397(13) 0.0644(8) Uani 1 1 d . . .
F17 F 0.53679(8) 0.1187(3) 0.43965(12) 0.0605(7) Uani 1 1 d . . .
F18 F 0.53523(9) 0.4021(4) 0.41225(15) 0.0838(11) Uani 1 1 d . . .
F19 F 0.49970(12) 0.4372(4) 0.44792(18) 0.0942(11) Uani 1 1 d . . .
F20 F 0.47594(8) 0.2966(3) 0.37147(13) 0.0688(8) Uani 1 1 d . . .
C37 C 0.5634(2) 0.5806(7) 0.3166(3) 0.0875(18) Uani 1 1 d . . .
H37A H 0.5378 0.5716 0.3156 0.105 Uiso 1 1 calc R . .
H37B H 0.5677 0.6814 0.3135 0.105 Uiso 1 1 calc R . .
Cl1 Cl 0.60834(5) 0.51523(15) 0.38957(7) 0.0744(4) Uani 1 1 d . . .
Cl2 Cl 0.55394(11) 0.4960(3) 0.25268(11) 0.1788(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.381(4) . ?
C1 C2 1.400(4) . ?
C1 P1 1.831(3) . ?
C2 C3 1.384(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.397(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.523(4) . ?
C7 O1 1.402(4) . ?
C7 C8 1.547(5) . ?
C7 C10 1.581(5) . ?
C8 F2 1.355(4) . ?
C8 F1 1.358(4) . ?
C8 C9 1.545(6) . ?
C9 F4 1.323(5) . ?
C9 F3 1.326(5) . ?
C9 F5 1.328(4) . ?
C10 F6 1.346(4) . ?
C10 F7 1.360(4) . ?
C10 C11 1.545(5) . ?
C11 F9 1.318(5) . ?
C11 F10 1.332(5) . ?
C11 F8 1.334(5) . ?
C12 C17 1.387(4) . ?
C12 C13 1.397(4) . ?
C12 P1 1.832(3) . ?
C13 C14 1.388(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.387(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.528(4) . ?
C18 O2 1.388(4) . ?
C18 C19 1.556(5) . ?
C18 C21 1.566(5) . ?
C19 F11 1.351(4) . ?
C19 F12 1.366(4) . ?
C19 C20 1.534(6) . ?
C20 F13 1.314(5) . ?
C20 F14 1.316(5) . ?
C20 F15 1.325(4) . ?
C21 F16 1.342(4) . ?
C21 F17 1.345(4) . ?
C21 C22 1.536(5) . ?
C22 F18 1.291(5) . ?
C22 F19 1.325(5) . ?
C22 F20 1.331(5) . ?
C23 C24 1.561(4) . ?
C23 P1 1.839(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O3 1.421(4) . ?
C24 C31 1.532(5) . ?
C24 C25 1.546(4) . ?
C25 C26 1.387(5) . ?
C25 C30 1.391(5) . ?
C26 C27 1.389(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.378(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(5) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.386(5) . ?
C31 C32 1.394(5) . ?
C32 C33 1.400(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.356(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.383(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.393(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
P1 O2 1.752(2) . ?
P1 O1 1.791(2) . ?
O3 H3A 0.8400 . ?
C37 Cl2 1.694(7) . ?
C37 Cl1 1.753(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 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
C6 C1 C2 119.2(3) . . ?
C6 C1 P1 114.8(2) . . ?
C2 C1 P1 125.8(2) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
C1 C6 C5 121.4(3) . . ?
C1 C6 C7 112.9(3) . . ?
C5 C6 C7 125.7(3) . . ?
O1 C7 C6 107.1(2) . . ?
O1 C7 C8 109.2(2) . . ?
C6 C7 C8 112.6(3) . . ?
O1 C7 C10 106.8(3) . . ?
C6 C7 C10 109.4(3) . . ?
C8 C7 C10 111.5(3) . . ?
F2 C8 F1 107.5(3) . . ?
F2 C8 C9 105.7(3) . . ?
F1 C8 C9 105.4(3) . . ?
F2 C8 C7 109.6(3) . . ?
F1 C8 C7 109.8(3) . . ?
C9 C8 C7 118.2(3) . . ?
F4 C9 F3 108.5(3) . . ?
F4 C9 F5 107.4(3) . . ?
F3 C9 F5 107.9(3) . . ?
F4 C9 C8 112.0(3) . . ?
F3 C9 C8 111.6(3) . . ?
F5 C9 C8 109.3(3) . . ?
F6 C10 F7 107.7(3) . . ?
F6 C10 C11 105.3(3) . . ?
F7 C10 C11 105.5(3) . . ?
F6 C10 C7 111.1(3) . . ?
F7 C10 C7 106.2(3) . . ?
C11 C10 C7 120.5(3) . . ?
F9 C11 F10 108.6(3) . . ?
F9 C11 F8 108.4(3) . . ?
F10 C11 F8 107.4(4) . . ?
F9 C11 C10 111.7(4) . . ?
F10 C11 C10 109.0(3) . . ?
F8 C11 C10 111.7(3) . . ?
C17 C12 C13 119.5(3) . . ?
C17 C12 P1 113.9(2) . . ?
C13 C12 P1 126.5(2) . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 H16A 120.9 . . ?
C17 C16 H16A 120.9 . . ?
C12 C17 C16 121.5(3) . . ?
C12 C17 C18 112.2(3) . . ?
C16 C17 C18 126.2(3) . . ?
O2 C18 C17 107.3(2) . . ?
O2 C18 C19 109.0(2) . . ?
C17 C18 C19 112.9(3) . . ?
O2 C18 C21 107.3(3) . . ?
C17 C18 C21 108.6(2) . . ?
C19 C18 C21 111.5(3) . . ?
F11 C19 F12 107.4(3) . . ?
F11 C19 C20 105.7(3) . . ?
F12 C19 C20 105.3(3) . . ?
F11 C19 C18 110.4(3) . . ?
F12 C19 C18 108.8(3) . . ?
C20 C19 C18 118.7(3) . . ?
F13 C20 F14 107.6(4) . . ?
F13 C20 F15 108.1(3) . . ?
F14 C20 F15 107.5(3) . . ?
F13 C20 C19 112.2(3) . . ?
F14 C20 C19 111.6(3) . . ?
F15 C20 C19 109.6(4) . . ?
F16 C21 F17 107.0(3) . . ?
F16 C21 C22 106.5(3) . . ?
F17 C21 C22 104.4(3) . . ?
F16 C21 C18 111.9(3) . . ?
F17 C21 C18 105.8(3) . . ?
C22 C21 C18 120.2(3) . . ?
F18 C22 F19 109.0(4) . . ?
F18 C22 F20 108.8(4) . . ?
F19 C22 F20 105.1(3) . . ?
F18 C22 C21 114.2(3) . . ?
F19 C22 C21 110.1(4) . . ?
F20 C22 C21 109.3(3) . . ?
C24 C23 P1 122.8(2) . . ?
C24 C23 H23A 106.6 . . ?
P1 C23 H23A 106.6 . . ?
C24 C23 H23B 106.6 . . ?
P1 C23 H23B 106.6 . . ?
H23A C23 H23B 106.6 . . ?
O3 C24 C31 106.0(3) . . ?
O3 C24 C25 109.1(3) . . ?
C31 C24 C25 108.6(3) . . ?
O3 C24 C23 111.6(2) . . ?
C31 C24 C23 113.0(3) . . ?
C25 C24 C23 108.5(2) . . ?
C26 C25 C30 118.3(3) . . ?
C26 C25 C24 118.6(3) . . ?
C30 C25 C24 123.0(3) . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C25 C30 C29 120.6(3) . . ?
C25 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C36 C31 C32 117.8(3) . . ?
C36 C31 C24 121.4(3) . . ?
C32 C31 C24 120.8(3) . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C31 C36 C35 121.1(4) . . ?
C31 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
O2 P1 O1 169.14(11) . . ?
O2 P1 C1 89.21(12) . . ?
O1 P1 C1 86.20(12) . . ?
O2 P1 C12 86.87(12) . . ?
O1 P1 C12 89.63(12) . . ?
C1 P1 C12 136.19(14) . . ?
O2 P1 C23 95.28(12) . . ?
O1 P1 C23 95.47(12) . . ?
C1 P1 C23 106.78(13) . . ?
C12 P1 C23 117.04(13) . . ?
C7 O1 P1 118.80(18) . . ?
C18 O2 P1 119.64(19) . . ?
C24 O3 H3A 109.5 . . ?
Cl2 C37 Cl1 112.6(4) . . ?
Cl2 C37 H37A 109.1 . . ?
Cl1 C37 H37A 109.1 . . ?
Cl2 C37 H37B 109.1 . . ?
Cl1 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.1(5) . . . . ?
P1 C1 C2 C3 -174.7(3) . . . . ?
C1 C2 C3 C4 -2.7(5) . . . . ?
C2 C3 C4 C5 3.1(6) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C2 C1 C6 C5 2.3(5) . . . . ?
P1 C1 C6 C5 177.6(3) . . . . ?
C2 C1 C6 C7 -177.3(3) . . . . ?
P1 C1 C6 C7 -2.0(4) . . . . ?
C4 C5 C6 C1 -1.9(6) . . . . ?
C4 C5 C6 C7 177.6(4) . . . . ?
C1 C6 C7 O1 4.1(4) . . . . ?
C5 C6 C7 O1 -175.5(3) . . . . ?
C1 C6 C7 C8 -115.9(3) . . . . ?
C5 C6 C7 C8 64.5(4) . . . . ?
C1 C6 C7 C10 119.5(3) . . . . ?
C5 C6 C7 C10 -60.1(4) . . . . ?
O1 C7 C8 F2 46.6(4) . . . . ?
C6 C7 C8 F2 165.3(3) . . . . ?
C10 C7 C8 F2 -71.3(3) . . . . ?
O1 C7 C8 F1 164.5(3) . . . . ?
C6 C7 C8 F1 -76.7(4) . . . . ?
C10 C7 C8 F1 46.7(4) . . . . ?
O1 C7 C8 C9 -74.6(4) . . . . ?
C6 C7 C8 C9 44.2(4) . . . . ?
C10 C7 C8 C9 167.6(3) . . . . ?
F2 C8 C9 F4 168.4(3) . . . . ?
F1 C8 C9 F4 54.7(4) . . . . ?
C7 C8 C9 F4 -68.4(4) . . . . ?
F2 C8 C9 F3 -69.7(4) . . . . ?
F1 C8 C9 F3 176.6(3) . . . . ?
C7 C8 C9 F3 53.4(4) . . . . ?
F2 C8 C9 F5 49.5(4) . . . . ?
F1 C8 C9 F5 -64.2(4) . . . . ?
C7 C8 C9 F5 172.7(3) . . . . ?
O1 C7 C10 F6 169.5(2) . . . . ?
C6 C7 C10 F6 53.9(3) . . . . ?
C8 C7 C10 F6 -71.3(3) . . . . ?
O1 C7 C10 F7 52.7(3) . . . . ?
C6 C7 C10 F7 -62.8(3) . . . . ?
C8 C7 C10 F7 172.0(3) . . . . ?
O1 C7 C10 C11 -66.8(4) . . . . ?
C6 C7 C10 C11 177.6(3) . . . . ?
C8 C7 C10 C11 52.4(4) . . . . ?
F6 C10 C11 F9 54.1(4) . . . . ?
F7 C10 C11 F9 167.8(3) . . . . ?
C7 C10 C11 F9 -72.3(4) . . . . ?
F6 C10 C11 F10 -65.8(4) . . . . ?
F7 C10 C11 F10 47.9(4) . . . . ?
C7 C10 C11 F10 167.8(3) . . . . ?
F6 C10 C11 F8 175.7(3) . . . . ?
F7 C10 C11 F8 -70.6(4) . . . . ?
C7 C10 C11 F8 49.3(5) . . . . ?
C17 C12 C13 C14 1.2(5) . . . . ?
P1 C12 C13 C14 -173.9(3) . . . . ?
C12 C13 C14 C15 -1.4(5) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C17 1.8(5) . . . . ?
C13 C12 C17 C16 0.5(5) . . . . ?
P1 C12 C17 C16 176.2(3) . . . . ?
C13 C12 C17 C18 -178.9(3) . . . . ?
P1 C12 C17 C18 -3.2(3) . . . . ?
C15 C16 C17 C12 -2.0(5) . . . . ?
C15 C16 C17 C18 177.3(3) . . . . ?
C12 C17 C18 O2 3.8(4) . . . . ?
C16 C17 C18 O2 -175.6(3) . . . . ?
C12 C17 C18 C19 -116.3(3) . . . . ?
C16 C17 C18 C19 64.3(4) . . . . ?
C12 C17 C18 C21 119.5(3) . . . . ?
C16 C17 C18 C21 -59.9(4) . . . . ?
O2 C18 C19 F11 165.4(3) . . . . ?
C17 C18 C19 F11 -75.5(4) . . . . ?
C21 C18 C19 F11 47.1(4) . . . . ?
O2 C18 C19 F12 47.8(4) . . . . ?
C17 C18 C19 F12 166.9(3) . . . . ?
C21 C18 C19 F12 -70.5(3) . . . . ?
O2 C18 C19 C20 -72.4(4) . . . . ?
C17 C18 C19 C20 46.7(4) . . . . ?
C21 C18 C19 C20 169.3(3) . . . . ?
F11 C19 C20 F13 178.0(3) . . . . ?
F12 C19 C20 F13 -68.5(4) . . . . ?
C18 C19 C20 F13 53.5(4) . . . . ?
F11 C19 C20 F14 57.1(4) . . . . ?
F12 C19 C20 F14 170.5(3) . . . . ?
C18 C19 C20 F14 -67.5(4) . . . . ?
F11 C19 C20 F15 -61.9(4) . . . . ?
F12 C19 C20 F15 51.6(4) . . . . ?
C18 C19 C20 F15 173.6(3) . . . . ?
O2 C18 C21 F16 178.3(3) . . . . ?
C17 C18 C21 F16 62.7(4) . . . . ?
C19 C18 C21 F16 -62.4(4) . . . . ?
O2 C18 C21 F17 62.1(3) . . . . ?
C17 C18 C21 F17 -53.6(3) . . . . ?
C19 C18 C21 F17 -178.6(3) . . . . ?
O2 C18 C21 C22 -55.7(4) . . . . ?
C17 C18 C21 C22 -171.3(3) . . . . ?
C19 C18 C21 C22 63.7(4) . . . . ?
F16 C21 C22 F18 176.8(4) . . . . ?
F17 C21 C22 F18 -70.1(4) . . . . ?
C18 C21 C22 F18 48.3(5) . . . . ?
F16 C21 C22 F19 53.8(4) . . . . ?
F17 C21 C22 F19 166.9(3) . . . . ?
C18 C21 C22 F19 -74.7(4) . . . . ?
F16 C21 C22 F20 -61.1(4) . . . . ?
F17 C21 C22 F20 52.0(4) . . . . ?
C18 C21 C22 F20 170.4(3) . . . . ?
P1 C23 C24 O3 -34.5(4) . . . . ?
P1 C23 C24 C31 84.8(3) . . . . ?
P1 C23 C24 C25 -154.7(2) . . . . ?
O3 C24 C25 C26 32.0(4) . . . . ?
C31 C24 C25 C26 -83.0(4) . . . . ?
C23 C24 C25 C26 153.7(3) . . . . ?
O3 C24 C25 C30 -151.0(3) . . . . ?
C31 C24 C25 C30 93.9(4) . . . . ?
C23 C24 C25 C30 -29.3(4) . . . . ?
C30 C25 C26 C27 -0.1(6) . . . . ?
C24 C25 C26 C27 177.0(4) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C26 C25 C30 C29 0.4(5) . . . . ?
C24 C25 C30 C29 -176.6(3) . . . . ?
C28 C29 C30 C25 -0.7(6) . . . . ?
O3 C24 C31 C36 16.5(4) . . . . ?
C25 C24 C31 C36 133.5(3) . . . . ?
C23 C24 C31 C36 -106.0(4) . . . . ?
O3 C24 C31 C32 -163.2(3) . . . . ?
C25 C24 C31 C32 -46.2(4) . . . . ?
C23 C24 C31 C32 74.3(4) . . . . ?
C36 C31 C32 C33 0.0(6) . . . . ?
C24 C31 C32 C33 179.7(4) . . . . ?
C31 C32 C33 C34 0.7(8) . . . . ?
C32 C33 C34 C35 -0.5(8) . . . . ?
C33 C34 C35 C36 -0.4(7) . . . . ?
C32 C31 C36 C35 -0.9(6) . . . . ?
C24 C31 C36 C35 179.4(4) . . . . ?
C34 C35 C36 C31 1.1(7) . . . . ?
C6 C1 P1 O2 169.7(2) . . . . ?
C2 C1 P1 O2 -15.4(3) . . . . ?
C6 C1 P1 O1 -0.5(2) . . . . ?
C2 C1 P1 O1 174.5(3) . . . . ?
C6 C1 P1 C12 85.0(3) . . . . ?
C2 C1 P1 C12 -100.0(3) . . . . ?
C6 C1 P1 C23 -95.1(3) . . . . ?
C2 C1 P1 C23 79.9(3) . . . . ?
C17 C12 P1 O2 1.3(2) . . . . ?
C13 C12 P1 O2 176.7(3) . . . . ?
C17 C12 P1 O1 171.0(2) . . . . ?
C13 C12 P1 O1 -13.6(3) . . . . ?
C17 C12 P1 C1 86.9(3) . . . . ?
C13 C12 P1 C1 -97.8(3) . . . . ?
C17 C12 P1 C23 -93.0(2) . . . . ?
C13 C12 P1 C23 82.3(3) . . . . ?
C24 C23 P1 O2 -122.5(2) . . . . ?
C24 C23 P1 O1 59.1(3) . . . . ?
C24 C23 P1 C1 146.8(2) . . . . ?
C24 C23 P1 C12 -33.3(3) . . . . ?
C6 C7 O1 P1 -4.7(3) . . . . ?
C8 C7 O1 P1 117.4(2) . . . . ?
C10 C7 O1 P1 -121.8(2) . . . . ?
O2 P1 O1 C7 -62.0(6) . . . . ?
C1 P1 O1 C7 3.2(2) . . . . ?
C12 P1 O1 C7 -133.1(2) . . . . ?
C23 P1 O1 C7 109.7(2) . . . . ?
C17 C18 O2 P1 -3.0(3) . . . . ?
C19 C18 O2 P1 119.5(2) . . . . ?
C21 C18 O2 P1 -119.6(2) . . . . ?
O1 P1 O2 C18 -70.2(6) . . . . ?
C1 P1 O2 C18 -135.2(2) . . . . ?
C12 P1 O2 C18 1.2(2) . . . . ?
C23 P1 O2 C18 118.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.912
_diffrn_reflns_theta_full        27.93
_diffrn_measured_fraction_theta_full 0.912
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.145
####################################################################### 
# 
# 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_exp111
_database_code_depnum_ccdc_archive 'CCDC 1856676'
loop_
_audit_author_name
_audit_author_address
chemistry
;Hiroshima University
Japan
;
_audit_update_record             
;
2018-07-19 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H60 F20 K O11 P'
_chemical_formula_weight         1359.11

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'
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'
K K 0.2009 0.2494 '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                   11.030(2)
_cell_length_b                   12.802(3)
_cell_length_c                   23.276(5)
_cell_angle_alpha                105.470(2)
_cell_angle_beta                 92.070(3)
_cell_angle_gamma                96.064(3)
_cell_volume                     3143.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8857
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      23.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1396
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9801
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8749
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         19.55
_reflns_number_total             5427
_reflns_number_gt                4429
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.1403P)²+12.0050P] 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         5427
_refine_ls_number_parameters     805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2361
_refine_ls_wR_factor_gt          0.2252
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.2442(4) 0.0277(4) 0.3699(2) 0.0545(13) Uani 1 1 d . . .
F2 F -0.1710(4) -0.0666(4) 0.4254(2) 0.0630(14) Uani 1 1 d . . .
F3 F -0.3438(5) -0.1856(5) 0.3542(2) 0.0830(18) Uani 1 1 d . . .
F4 F -0.2876(4) -0.1368(4) 0.2778(2) 0.0598(14) Uani 1 1 d . . .
F5 F -0.1819(5) -0.2389(4) 0.3136(3) 0.0785(17) Uani 1 1 d . . .
F6 F 0.0660(4) -0.0222(4) 0.4453(2) 0.0630(14) Uani 1 1 d . . .
F7 F 0.1683(4) -0.0259(4) 0.3672(2) 0.0506(12) Uani 1 1 d . . .
F8 F 0.1736(5) -0.1992(5) 0.4010(3) 0.0865(18) Uani 1 1 d . . .
F9 F -0.0207(5) -0.2294(5) 0.4028(3) 0.0787(17) Uani 1 1 d . . .
F10 F 0.0612(5) -0.2426(4) 0.3190(3) 0.0647(14) Uani 1 1 d . . .
F11 F 0.3674(4) 0.0119(4) 0.1404(2) 0.0571(13) Uani 1 1 d . . .
F12 F 0.2004(4) 0.0781(4) 0.12451(19) 0.0526(13) Uani 1 1 d . . .
F13 F 0.4033(5) 0.2190(5) 0.1704(3) 0.0809(17) Uani 1 1 d . . .
F14 F 0.2436(5) 0.2426(4) 0.2188(2) 0.0617(14) Uani 1 1 d . . .
F15 F 0.3917(5) 0.1773(4) 0.2532(2) 0.0688(15) Uani 1 1 d . . .
F16 F 0.3243(4) -0.1653(4) 0.1767(2) 0.0641(14) Uani 1 1 d . . .
F17 F 0.2077(4) -0.1513(4) 0.2506(2) 0.0539(13) Uani 1 1 d . . .
F18 F 0.4342(5) -0.1314(5) 0.2852(3) 0.0794(17) Uani 1 1 d . . .
F19 F 0.4885(4) -0.0076(4) 0.2417(2) 0.0661(15) Uani 1 1 d . . .
F20 F 0.3725(4) 0.0266(4) 0.3152(2) 0.0584(14) Uani 1 1 d . . .
P1 P -0.01094(18) 0.04369(17) 0.25012(9) 0.0332(6) Uani 1 1 d . . .
C1 C 0.0184(7) 0.1442(7) 0.3238(4) 0.039(2) Uani 1 1 d . . .
C2 C 0.0525(7) 0.2565(7) 0.3356(4) 0.045(2) Uani 1 1 d . . .
H2 H 0.0748 0.2862 0.3037 0.054 Uiso 1 1 calc R . .
C3 C 0.0546(8) 0.3256(8) 0.3928(4) 0.056(2) Uani 1 1 d . . .
H3 H 0.0807 0.4014 0.4001 0.067 Uiso 1 1 calc R . .
C4 C 0.0188(9) 0.2833(9) 0.4385(4) 0.062(3) Uani 1 1 d . . .
H4 H 0.0168 0.3312 0.4773 0.075 Uiso 1 1 calc R . .
C5 C -0.0148(8) 0.1722(9) 0.4296(4) 0.052(2) Uani 1 1 d . . .
H5 H -0.0398 0.1434 0.4615 0.063 Uiso 1 1 calc R . .
C6 C -0.0104(7) 0.1049(6) 0.3723(4) 0.037(2) Uani 1 1 d . . .
C7 C -0.0411(7) -0.0190(7) 0.3530(4) 0.041(2) Uani 1 1 d . . .
C8 C -0.1739(8) -0.0532(7) 0.3699(4) 0.043(2) Uani 1 1 d . . .
C9 C -0.2465(9) -0.1529(9) 0.3278(5) 0.058(3) Uani 1 1 d . . .
C10 C 0.0619(8) -0.0636(7) 0.3852(4) 0.048(2) Uani 1 1 d . . .
C11 C 0.0667(9) -0.1864(9) 0.3756(5) 0.061(3) Uani 1 1 d . . .
C12 C -0.0135(7) -0.0765(6) 0.1842(3) 0.038(2) Uani 1 1 d . . .
C13 C -0.1141(8) -0.1480(7) 0.1533(4) 0.051(2) Uani 1 1 d . . .
H13 H -0.1927 -0.1426 0.1684 0.061 Uiso 1 1 calc R . .
C14 C -0.0996(9) -0.2268(8) 0.1006(4) 0.063(3) Uani 1 1 d . . .
H14 H -0.1679 -0.2769 0.0811 0.075 Uiso 1 1 calc R . .
C15 C 0.0108(9) -0.2330(8) 0.0767(4) 0.067(3) Uani 1 1 d . . .
H15 H 0.0183 -0.2844 0.0394 0.081 Uiso 1 1 calc R . .
C16 C 0.1118(9) -0.1651(8) 0.1061(4) 0.062(3) Uani 1 1 d . . .
H16 H 0.1894 -0.1700 0.0898 0.075 Uiso 1 1 calc R . .
C17 C 0.0990(7) -0.0894(7) 0.1599(4) 0.043(2) Uani 1 1 d . . .
C18 C 0.2023(7) -0.0152(7) 0.2018(3) 0.038(2) Uani 1 1 d . . .
C19 C 0.2743(7) 0.0615(7) 0.1682(4) 0.047(2) Uani 1 1 d . . .
C20 C 0.3251(9) 0.1768(8) 0.2049(4) 0.049(2) Uani 1 1 d . . .
C21 C 0.2831(8) -0.0910(7) 0.2236(4) 0.046(2) Uani 1 1 d . . .
C22 C 0.3951(8) -0.0500(8) 0.2665(4) 0.052(2) Uani 1 1 d . . .
C23 C -0.1741(7) 0.0699(6) 0.2418(3) 0.035(2) Uani 1 1 d . . .
H23 H -0.2302 0.0042 0.2206 0.042 Uiso 1 1 calc R . .
H23A H -0.2068 0.1087 0.2796 0.042 Uiso 1 1 calc R . .
C24 C -0.1336(7) 0.1434(6) 0.2025(3) 0.034(2) Uani 1 1 d . . .
C25 C -0.1577(8) 0.2622(7) 0.2246(3) 0.040(2) Uani 1 1 d . . .
C26 C -0.2675(9) 0.2899(8) 0.2483(4) 0.052(2) Uani 1 1 d . . .
H26 H -0.3300 0.2339 0.2499 0.062 Uiso 1 1 calc R . .
C27 C -0.2867(11) 0.3971(10) 0.2693(4) 0.070(3) Uani 1 1 d . . .
H27 H -0.3626 0.4148 0.2849 0.084 Uiso 1 1 calc R . .
C28 C -0.1984(13) 0.4779(9) 0.2680(4) 0.067(3) Uani 1 1 d . . .
H28 H -0.2115 0.5519 0.2841 0.081 Uiso 1 1 calc R . .
C29 C -0.0901(11) 0.4541(8) 0.2436(4) 0.067(3) Uani 1 1 d . . .
H29 H -0.0295 0.5114 0.2417 0.080 Uiso 1 1 calc R . .
C30 C -0.0688(9) 0.3450(8) 0.2215(4) 0.054(2) Uani 1 1 d . . .
H30 H 0.0061 0.3280 0.2045 0.065 Uiso 1 1 calc R . .
C31 C -0.1851(7) 0.0994(6) 0.1377(3) 0.034(2) Uani 1 1 d . . .
C32 C -0.1080(8) 0.0826(8) 0.0909(4) 0.050(2) Uani 1 1 d . . .
H32 H -0.0221 0.1001 0.0989 0.061 Uiso 1 1 calc R . .
C33 C -0.1571(8) 0.0403(8) 0.0326(4) 0.054(2) Uani 1 1 d . . .
H33 H -0.1042 0.0315 0.0008 0.064 Uiso 1 1 calc R . .
C34 C -0.2801(9) 0.0108(7) 0.0199(4) 0.044(2) Uani 1 1 d . . .
H34 H -0.3119 -0.0215 -0.0201 0.053 Uiso 1 1 calc R . .
C35 C -0.3567(7) 0.0286(6) 0.0655(4) 0.040(2) Uani 1 1 d . . .
H35 H -0.4425 0.0109 0.0571 0.048 Uiso 1 1 calc R . .
C36 C -0.3101(7) 0.0718(6) 0.1237(4) 0.037(2) Uani 1 1 d . . .
H36 H -0.3645 0.0831 0.1549 0.045 Uiso 1 1 calc R . .
C37 C 0.2883(10) -0.4594(8) -0.1134(5) 0.077(3) Uani 1 1 d . . .
H37 H 0.2595 -0.4177 -0.1404 0.092 Uiso 1 1 calc R . .
H37A H 0.2167 -0.4882 -0.0954 0.092 Uiso 1 1 calc R . .
C38 C 0.3236(9) -0.2985(7) -0.0353(4) 0.057(3) Uani 1 1 d . . .
H38 H 0.2520 -0.3206 -0.0150 0.068 Uiso 1 1 calc R . .
H38A H 0.2963 -0.2565 -0.0625 0.068 Uiso 1 1 calc R . .
C39 C 0.4183(9) -0.2299(7) 0.0093(4) 0.057(3) Uani 1 1 d . . .
H39 H 0.4919 -0.2116 -0.0108 0.068 Uiso 1 1 calc R . .
H39A H 0.3874 -0.1610 0.0305 0.068 Uiso 1 1 calc R . .
C40 C 0.5377(8) -0.2275(7) 0.0961(4) 0.050(2) Uani 1 1 d . . .
H40 H 0.5095 -0.1573 0.1170 0.059 Uiso 1 1 calc R . .
H40A H 0.6152 -0.2119 0.0782 0.059 Uiso 1 1 calc R . .
C41 C 0.5569(9) -0.2938(7) 0.1392(4) 0.054(2) Uani 1 1 d . . .
H41 H 0.6074 -0.2487 0.1751 0.065 Uiso 1 1 calc R . .
H41A H 0.4774 -0.3198 0.1520 0.065 Uiso 1 1 calc R . .
C42 C 0.6471(11) -0.4479(9) 0.1480(4) 0.078(3) Uani 1 1 d . . .
H42 H 0.5718 -0.4769 0.1632 0.094 Uiso 1 1 calc R . .
H42A H 0.7008 -0.4023 0.1825 0.094 Uiso 1 1 calc R . .
C43 C 0.2751(16) -0.6509(16) 0.0713(9) 0.161(7) Uani 1 1 d . . .
H43 H 0.2702 -0.7172 0.0372 0.194 Uiso 1 1 calc R . .
H43A H 0.3443 -0.6517 0.0994 0.194 Uiso 1 1 calc R . .
C44 C 0.166(2) -0.648(3) 0.0999(13) 0.255(15) Uani 1 1 d . . .
H44 H 0.1807 -0.6532 0.1412 0.306 Uiso 1 1 calc R . .
H44A H 0.1054 -0.7091 0.0781 0.306 Uiso 1 1 calc R . .
C45 C 0.120(2) -0.540(2) 0.1010(11) 0.218(12) Uani 1 1 d . . .
H45 H 0.0359 -0.5520 0.0827 0.262 Uiso 1 1 calc R . .
H45A H 0.1214 -0.4935 0.1425 0.262 Uiso 1 1 calc R . .
C46 C 0.2016(17) -0.4896(17) 0.0674(12) 0.209(12) Uani 1 1 d . . .
H46 H 0.1568 -0.4808 0.0317 0.251 Uiso 1 1 calc R . .
H46A H 0.2374 -0.4164 0.0920 0.251 Uiso 1 1 calc R . .
C47 C 0.7621(9) 0.5887(8) 0.4324(4) 0.064(3) Uani 1 1 d . . .
H47 H 0.8411 0.6331 0.4322 0.077 Uiso 1 1 calc R . .
H47A H 0.7087 0.5919 0.3980 0.077 Uiso 1 1 calc R . .
C48 C 0.6941(9) 0.7447(8) 0.4983(5) 0.064(3) Uani 1 1 d . . .
H48 H 0.6451 0.7578 0.4650 0.077 Uiso 1 1 calc R . .
H48A H 0.7757 0.7872 0.5017 0.077 Uiso 1 1 calc R . .
C49 C 0.6344(9) 0.7807(7) 0.5537(5) 0.064(3) Uani 1 1 d . . .
H49 H 0.6812 0.7644 0.5867 0.076 Uiso 1 1 calc R . .
H49A H 0.6321 0.8606 0.5636 0.076 Uiso 1 1 calc R . .
C50 C 0.4450(9) 0.7636(8) 0.5979(4) 0.063(3) Uani 1 1 d . . .
H50 H 0.4397 0.8428 0.6056 0.076 Uiso 1 1 calc R . .
H50A H 0.4852 0.7509 0.6338 0.076 Uiso 1 1 calc R . .
C51 C 0.3214(9) 0.7025(8) 0.5855(4) 0.060(3) Uani 1 1 d . . .
H51 H 0.2690 0.7314 0.6183 0.073 Uiso 1 1 calc R . .
H51A H 0.2836 0.7103 0.5479 0.073 Uiso 1 1 calc R . .
C52 C 0.2176(8) 0.5265(8) 0.5726(4) 0.063(3) Uani 1 1 d . . .
H52 H 0.1723 0.5309 0.5360 0.075 Uiso 1 1 calc R . .
H52A H 0.1686 0.5537 0.6071 0.075 Uiso 1 1 calc R . .
C53 C 0.3692(16) 0.4482(12) 0.3451(7) 0.132(5) Uani 1 1 d . . .
H53 H 0.2998 0.3941 0.3474 0.158 Uiso 1 1 calc R . .
H53A H 0.4424 0.4103 0.3346 0.158 Uiso 1 1 calc R . .
C54 C 0.339(3) 0.511(2) 0.3011(9) 0.248(15) Uani 1 1 d . . .
H54 H 0.3903 0.4910 0.2666 0.298 Uiso 1 1 calc R . .
H54A H 0.2526 0.4898 0.2861 0.298 Uiso 1 1 calc R . .
C55 C 0.358(3) 0.6127(17) 0.3243(12) 0.207(11) Uani 1 1 d . . .
H55 H 0.2886 0.6493 0.3137 0.249 Uiso 1 1 calc R . .
H55A H 0.4342 0.6450 0.3117 0.249 Uiso 1 1 calc R . .
C56 C 0.366(3) 0.6205(16) 0.3878(12) 0.29(2) Uani 1 1 d . . .
H56 H 0.4304 0.6804 0.4080 0.347 Uiso 1 1 calc R . .
H56A H 0.2876 0.6390 0.4047 0.347 Uiso 1 1 calc R . .
O1 O -0.0347(4) -0.0554(4) 0.2923(2) 0.0343(13) Uani 1 1 d . . .
O2 O 0.1535(4) 0.0484(4) 0.2502(2) 0.0338(13) Uani 1 1 d . . .
O3 O -0.0040(4) 0.1356(4) 0.2078(2) 0.0362(13) Uani 1 1 d . . .
K1 K 0.5000 -0.5000 0.0000 0.0438(7) Uani 1 2 d S . .
O4 O 0.4483(5) -0.2886(4) 0.0509(3) 0.0517(16) Uani 1 1 d . . .
O5 O 0.3719(5) -0.3911(5) -0.0682(3) 0.0551(16) Uani 1 1 d . . .
O6 O 0.6178(5) -0.3848(5) 0.1095(2) 0.0549(16) Uani 1 1 d . . .
O7 O 0.3914(10) 0.5315(8) 0.3986(4) 0.125(3) Uani 1 1 d . . .
K2 K 0.5000 0.5000 0.5000 0.0567(8) Uani 1 2 d S . .
O8 O 0.7069(5) 0.6306(5) 0.4861(3) 0.0576(17) Uani 1 1 d . . .
O9 O 0.5140(5) 0.7267(5) 0.5474(3) 0.0606(17) Uani 1 1 d . . .
O10 O 0.3322(5) 0.5911(5) 0.5804(3) 0.0601(17) Uani 1 1 d . . .
O11 O 0.2915(10) -0.5543(10) 0.0506(5) 0.152(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C8 1.358(10) . ?
F2 C8 1.349(9) . ?
F3 C9 1.339(10) . ?
F4 C9 1.309(10) . ?
F5 C9 1.349(11) . ?
F6 C10 1.353(9) . ?
F7 C10 1.345(9) . ?
F8 C11 1.344(11) . ?
F9 C11 1.324(11) . ?
F10 C11 1.317(11) . ?
F11 C19 1.357(9) . ?
F12 C19 1.354(9) . ?
F13 C20 1.365(9) . ?
F14 C20 1.289(10) . ?
F15 C20 1.318(10) . ?
F16 C21 1.370(9) . ?
F17 C21 1.357(9) . ?
F18 C22 1.336(10) . ?
F19 C22 1.335(10) . ?
F20 C22 1.337(10) . ?
P1 O3 1.722(5) . ?
P1 O1 1.804(5) . ?
P1 O2 1.809(5) . ?
P1 C1 1.843(8) . ?
P1 C12 1.858(8) . ?
P1 C23 1.878(8) . ?
C1 C6 1.388(11) . ?
C1 C2 1.397(11) . ?
C2 C3 1.385(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.527(11) . ?
C7 O1 1.371(9) . ?
C7 C8 1.577(11) . ?
C7 C10 1.576(12) . ?
C8 C9 1.513(13) . ?
C10 C11 1.535(13) . ?
C12 C17 1.390(11) . ?
C12 C13 1.400(11) . ?
C13 C14 1.391(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.359(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.532(11) . ?
C18 O2 1.368(9) . ?
C18 C21 1.552(12) . ?
C18 C19 1.580(11) . ?
C19 C20 1.530(13) . ?
C21 C22 1.514(12) . ?
C23 C24 1.522(10) . ?
C23 H23 0.9900 . ?
C23 H23A 0.9900 . ?
C24 O3 1.447(9) . ?
C24 C31 1.528(11) . ?
C24 C25 1.525(11) . ?
C25 C30 1.384(12) . ?
C25 C26 1.390(12) . ?
C26 C27 1.371(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.351(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.402(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.392(11) . ?
C31 C36 1.392(11) . ?
C32 C33 1.385(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O5 1.412(11) . ?
C37 C42 1.508(14) 2_645 ?
C37 H37 0.9900 . ?
C37 H37A 0.9900 . ?
C38 O5 1.397(10) . ?
C38 C39 1.477(12) . ?
C38 H38 0.9900 . ?
C38 H38A 0.9900 . ?
C39 O4 1.424(10) . ?
C39 H39 0.9900 . ?
C39 H39A 0.9900 . ?
C40 O4 1.419(10) . ?
C40 C41 1.499(12) . ?
C40 H40 0.9900 . ?
C40 H40A 0.9900 . ?
C41 O6 1.433(10) . ?
C41 H41 0.9900 . ?
C41 H41A 0.9900 . ?
C42 O6 1.406(11) . ?
C42 C37 1.508(14) 2_645 ?
C42 H42 0.9900 . ?
C42 H42A 0.9900 . ?
C43 C44 1.39(2) . ?
C43 O11 1.439(17) . ?
C43 H43 0.9900 . ?
C43 H43A 0.9900 . ?
C44 C45 1.51(3) . ?
C44 H44 0.9900 . ?
C44 H44A 0.9900 . ?
C45 C46 1.42(2) . ?
C45 H45 0.9900 . ?
C45 H45A 0.9900 . ?
C46 O11 1.361(18) . ?
C46 H46 0.9900 . ?
C46 H46A 0.9900 . ?
C47 O8 1.409(10) . ?
C47 C52 1.489(13) 2_666 ?
C47 H47 0.9900 . ?
C47 H47A 0.9900 . ?
C48 O8 1.435(11) . ?
C48 C49 1.454(13) . ?
C48 H48 0.9900 . ?
C48 H48A 0.9900 . ?
C49 O9 1.415(11) . ?
C49 H49 0.9900 . ?
C49 H49A 0.9900 . ?
C50 O9 1.424(10) . ?
C50 C51 1.477(13) . ?
C50 H50 0.9900 . ?
C50 H50A 0.9900 . ?
C51 O10 1.418(10) . ?
C51 H51 0.9900 . ?
C51 H51A 0.9900 . ?
C52 O10 1.413(10) . ?
C52 C47 1.489(13) 2_666 ?
C52 H52 0.9900 . ?
C52 H52A 0.9900 . ?
C53 O7 1.400(16) . ?
C53 C54 1.51(2) . ?
C53 H53 0.9900 . ?
C53 H53A 0.9900 . ?
C54 C55 1.26(2) . ?
C54 H54 0.9900 . ?
C54 H54A 0.9900 . ?
C55 C56 1.45(3) . ?
C55 H55 0.9900 . ?
C55 H55A 0.9900 . ?
C56 O7 1.286(19) . ?
C56 H56 0.9900 . ?
C56 H56A 0.9900 . ?
K1 O11 2.731(9) 2_645 ?
K1 O11 2.731(9) . ?
K1 O6 2.777(5) . ?
K1 O6 2.777(5) 2_645 ?
K1 O4 2.778(5) . ?
K1 O4 2.778(5) 2_645 ?
K1 O5 2.809(5) . ?
K1 O5 2.809(5) 2_645 ?
O7 K2 2.752(9) . ?
K2 O7 2.753(9) 2_666 ?
K2 O8 2.765(6) . ?
K2 O8 2.765(6) 2_666 ?
K2 O10 2.798(6) 2_666 ?
K2 O10 2.798(6) . ?
K2 O9 2.802(6) 2_666 ?
K2 O9 2.802(6) . ?

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
O3 P1 O1 174.1(2) . . ?
O3 P1 O2 88.8(2) . . ?
O1 P1 O2 96.8(2) . . ?
O3 P1 C1 97.1(3) . . ?
O1 P1 C1 85.0(3) . . ?
O2 P1 C1 85.2(3) . . ?
O3 P1 C12 93.7(3) . . ?
O1 P1 C12 85.2(3) . . ?
O2 P1 C12 85.3(3) . . ?
C1 P1 C12 165.5(4) . . ?
O3 P1 C23 76.5(3) . . ?
O1 P1 C23 97.9(3) . . ?
O2 P1 C23 165.1(3) . . ?
C1 P1 C23 93.7(3) . . ?
C12 P1 C23 98.2(3) . . ?
C6 C1 C2 116.7(7) . . ?
C6 C1 P1 115.4(6) . . ?
C2 C1 P1 127.5(6) . . ?
C3 C2 C1 121.7(8) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 119.2(9) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.8(8) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.4(8) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
C1 C6 C5 123.1(8) . . ?
C1 C6 C7 110.8(7) . . ?
C5 C6 C7 126.0(8) . . ?
O1 C7 C6 108.8(6) . . ?
O1 C7 C8 109.3(6) . . ?
C6 C7 C8 110.6(7) . . ?
O1 C7 C10 109.5(6) . . ?
C6 C7 C10 105.2(6) . . ?
C8 C7 C10 113.3(6) . . ?
F2 C8 F1 107.2(6) . . ?
F2 C8 C9 108.4(7) . . ?
F1 C8 C9 103.4(7) . . ?
F2 C8 C7 110.6(7) . . ?
F1 C8 C7 109.4(6) . . ?
C9 C8 C7 117.2(7) . . ?
F4 C9 F3 106.9(8) . . ?
F4 C9 F5 107.5(8) . . ?
F3 C9 F5 105.6(8) . . ?
F4 C9 C8 113.9(8) . . ?
F3 C9 C8 110.0(8) . . ?
F5 C9 C8 112.4(8) . . ?
F7 C10 F6 106.8(7) . . ?
F7 C10 C11 105.4(7) . . ?
F6 C10 C11 104.6(7) . . ?
F7 C10 C7 105.9(6) . . ?
F6 C10 C7 111.6(7) . . ?
C11 C10 C7 121.6(8) . . ?
F10 C11 F9 109.2(8) . . ?
F10 C11 F8 107.5(8) . . ?
F9 C11 F8 106.7(8) . . ?
F10 C11 C10 114.0(8) . . ?
F9 C11 C10 111.3(8) . . ?
F8 C11 C10 107.8(8) . . ?
C17 C12 C13 116.8(7) . . ?
C17 C12 P1 114.1(6) . . ?
C13 C12 P1 128.8(6) . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.8(9) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.2(8) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.2(8) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C12 122.3(8) . . ?
C16 C17 C18 126.4(7) . . ?
C12 C17 C18 111.1(7) . . ?
O2 C18 C17 109.2(6) . . ?
O2 C18 C21 108.5(6) . . ?
C17 C18 C21 106.8(6) . . ?
O2 C18 C19 108.7(6) . . ?
C17 C18 C19 109.9(6) . . ?
C21 C18 C19 113.6(6) . . ?
F12 C19 F11 106.1(6) . . ?
F12 C19 C20 104.0(7) . . ?
F11 C19 C20 108.4(7) . . ?
F12 C19 C18 110.2(6) . . ?
F11 C19 C18 109.8(7) . . ?
C20 C19 C18 117.6(7) . . ?
F14 C20 F15 110.0(8) . . ?
F14 C20 F13 106.8(7) . . ?
F15 C20 F13 105.6(7) . . ?
F14 C20 C19 114.2(7) . . ?
F15 C20 C19 112.7(8) . . ?
F13 C20 C19 107.0(7) . . ?
F17 C21 F16 105.1(6) . . ?
F17 C21 C22 105.2(7) . . ?
F16 C21 C22 103.7(7) . . ?
F17 C21 C18 105.9(6) . . ?
F16 C21 C18 111.6(7) . . ?
C22 C21 C18 123.8(7) . . ?
F19 C22 F20 107.4(8) . . ?
F19 C22 F18 106.8(7) . . ?
F20 C22 F18 107.0(7) . . ?
F19 C22 C21 112.6(7) . . ?
F20 C22 C21 112.1(7) . . ?
F18 C22 C21 110.7(8) . . ?
C24 C23 P1 88.5(4) . . ?
C24 C23 H23 113.9 . . ?
P1 C23 H23 113.9 . . ?
C24 C23 H23A 113.9 . . ?
P1 C23 H23A 113.9 . . ?
H23 C23 H23A 111.1 . . ?
O3 C24 C23 97.5(5) . . ?
O3 C24 C31 111.3(6) . . ?
C23 C24 C31 113.4(6) . . ?
O3 C24 C25 110.2(6) . . ?
C23 C24 C25 116.1(6) . . ?
C31 C24 C25 108.0(6) . . ?
C30 C25 C26 118.7(8) . . ?
C30 C25 C24 119.9(8) . . ?
C26 C25 C24 121.4(8) . . ?
C27 C26 C25 120.8(9) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.5(10) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.6(9) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 119.8(10) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 119.6(9) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C36 118.0(7) . . ?
C32 C31 C24 121.0(7) . . ?
C36 C31 C24 121.1(7) . . ?
C33 C32 C31 119.7(8) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 121.5(8) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 119.2(8) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 120.3(8) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 121.3(7) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
O5 C37 C42 108.0(8) . 2_645 ?
O5 C37 H37 110.1 . . ?
C42 C37 H37 110.1 2_645 . ?
O5 C37 H37A 110.1 . . ?
C42 C37 H37A 110.1 2_645 . ?
H37 C37 H37A 108.4 . . ?
O5 C38 C39 109.3(7) . . ?
O5 C38 H38 109.8 . . ?
C39 C38 H38 109.8 . . ?
O5 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
H38 C38 H38A 108.3 . . ?
O4 C39 C38 108.8(7) . . ?
O4 C39 H39 109.9 . . ?
C38 C39 H39 109.9 . . ?
O4 C39 H39A 109.9 . . ?
C38 C39 H39A 109.9 . . ?
H39 C39 H39A 108.3 . . ?
O4 C40 C41 108.0(7) . . ?
O4 C40 H40 110.1 . . ?
C41 C40 H40 110.1 . . ?
O4 C40 H40A 110.1 . . ?
C41 C40 H40A 110.1 . . ?
H40 C40 H40A 108.4 . . ?
O6 C41 C40 107.9(7) . . ?
O6 C41 H41 110.1 . . ?
C40 C41 H41 110.1 . . ?
O6 C41 H41A 110.1 . . ?
C40 C41 H41A 110.1 . . ?
H41 C41 H41A 108.4 . . ?
O6 C42 C37 108.3(8) . 2_645 ?
O6 C42 H42 110.0 . . ?
C37 C42 H42 110.0 2_645 . ?
O6 C42 H42A 110.0 . . ?
C37 C42 H42A 110.0 2_645 . ?
H42 C42 H42A 108.4 . . ?
C44 C43 O11 106.5(16) . . ?
C44 C43 H43 110.4 . . ?
O11 C43 H43 110.4 . . ?
C44 C43 H43A 110.4 . . ?
O11 C43 H43A 110.4 . . ?
H43 C43 H43A 108.6 . . ?
C43 C44 C45 107.3(18) . . ?
C43 C44 H44 110.3 . . ?
C45 C44 H44 110.3 . . ?
C43 C44 H44A 110.3 . . ?
C45 C44 H44A 110.3 . . ?
H44 C44 H44A 108.5 . . ?
C46 C45 C44 105.9(15) . . ?
C46 C45 H45 110.6 . . ?
C44 C45 H45 110.6 . . ?
C46 C45 H45A 110.6 . . ?
C44 C45 H45A 110.6 . . ?
H45 C45 H45A 108.7 . . ?
O11 C46 C45 108.2(15) . . ?
O11 C46 H46 110.1 . . ?
C45 C46 H46 110.1 . . ?
O11 C46 H46A 110.1 . . ?
C45 C46 H46A 110.1 . . ?
H46 C46 H46A 108.4 . . ?
O8 C47 C52 109.1(8) . 2_666 ?
O8 C47 H47 109.9 . . ?
C52 C47 H47 109.9 2_666 . ?
O8 C47 H47A 109.9 . . ?
C52 C47 H47A 109.9 2_666 . ?
H47 C47 H47A 108.3 . . ?
O8 C48 C49 110.1(8) . . ?
O8 C48 H48 109.6 . . ?
C49 C48 H48 109.6 . . ?
O8 C48 H48A 109.6 . . ?
C49 C48 H48A 109.6 . . ?
H48 C48 H48A 108.1 . . ?
O9 C49 C48 109.9(8) . . ?
O9 C49 H49 109.7 . . ?
C48 C49 H49 109.7 . . ?
O9 C49 H49A 109.7 . . ?
C48 C49 H49A 109.7 . . ?
H49 C49 H49A 108.2 . . ?
O9 C50 C51 108.4(7) . . ?
O9 C50 H50 110.0 . . ?
C51 C50 H50 110.0 . . ?
O9 C50 H50A 110.0 . . ?
C51 C50 H50A 110.0 . . ?
H50 C50 H50A 108.4 . . ?
O10 C51 C50 108.1(8) . . ?
O10 C51 H51 110.1 . . ?
C50 C51 H51 110.1 . . ?
O10 C51 H51A 110.1 . . ?
C50 C51 H51A 110.1 . . ?
H51 C51 H51A 108.4 . . ?
O10 C52 C47 108.8(8) . 2_666 ?
O10 C52 H52 109.9 . . ?
C47 C52 H52 109.9 2_666 . ?
O10 C52 H52A 109.9 . . ?
C47 C52 H52A 109.9 2_666 . ?
H52 C52 H52A 108.3 . . ?
O7 C53 C54 101.9(13) . . ?
O7 C53 H53 111.4 . . ?
C54 C53 H53 111.4 . . ?
O7 C53 H53A 111.4 . . ?
C54 C53 H53A 111.4 . . ?
H53 C53 H53A 109.3 . . ?
C55 C54 C53 111.9(18) . . ?
C55 C54 H54 109.2 . . ?
C53 C54 H54 109.2 . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
H54 C54 H54A 107.9 . . ?
C54 C55 C56 102.3(16) . . ?
C54 C55 H55 111.3 . . ?
C56 C55 H55 111.3 . . ?
C54 C55 H55A 111.3 . . ?
C56 C55 H55A 111.3 . . ?
H55 C55 H55A 109.2 . . ?
O7 C56 C55 112.7(19) . . ?
O7 C56 H56 109.1 . . ?
C55 C56 H56 109.1 . . ?
O7 C56 H56A 109.1 . . ?
C55 C56 H56A 109.1 . . ?
H56 C56 H56A 107.8 . . ?
C7 O1 P1 118.8(5) . . ?
C18 O2 P1 118.2(4) . . ?
C24 O3 P1 97.3(4) . . ?
O11 K1 O11 179.999(1) 2_645 . ?
O11 K1 O6 87.1(3) 2_645 . ?
O11 K1 O6 92.9(3) . . ?
O11 K1 O6 92.9(3) 2_645 2_645 ?
O11 K1 O6 87.1(3) . 2_645 ?
O6 K1 O6 179.999(1) . 2_645 ?
O11 K1 O4 97.1(3) 2_645 . ?
O11 K1 O4 82.9(3) . . ?
O6 K1 O4 61.52(16) . . ?
O6 K1 O4 118.48(16) 2_645 . ?
O11 K1 O4 82.9(3) 2_645 2_645 ?
O11 K1 O4 97.1(3) . 2_645 ?
O6 K1 O4 118.48(16) . 2_645 ?
O6 K1 O4 61.52(16) 2_645 2_645 ?
O4 K1 O4 180.000(1) . 2_645 ?
O11 K1 O5 88.8(3) 2_645 . ?
O11 K1 O5 91.2(3) . . ?
O6 K1 O5 120.11(17) . . ?
O6 K1 O5 59.89(17) 2_645 . ?
O4 K1 O5 59.84(17) . . ?
O4 K1 O5 120.16(17) 2_645 . ?
O11 K1 O5 91.2(3) 2_645 2_645 ?
O11 K1 O5 88.8(3) . 2_645 ?
O6 K1 O5 59.89(17) . 2_645 ?
O6 K1 O5 120.11(17) 2_645 2_645 ?
O4 K1 O5 120.16(17) . 2_645 ?
O4 K1 O5 59.84(17) 2_645 2_645 ?
O5 K1 O5 180.0 . 2_645 ?
C40 O4 C39 112.4(6) . . ?
C40 O4 K1 113.0(4) . . ?
C39 O4 K1 115.0(5) . . ?
C38 O5 C37 112.9(7) . . ?
C38 O5 K1 115.2(5) . . ?
C37 O5 K1 115.0(5) . . ?
C42 O6 C41 111.9(7) . . ?
C42 O6 K1 115.8(5) . . ?
C41 O6 K1 112.4(4) . . ?
C56 O7 C53 107.6(13) . . ?
C56 O7 K2 129.5(11) . . ?
C53 O7 K2 122.4(9) . . ?
O7 K2 O7 180.0(6) . 2_666 ?
O7 K2 O8 89.3(3) . . ?
O7 K2 O8 90.7(3) 2_666 . ?
O7 K2 O8 90.7(3) . 2_666 ?
O7 K2 O8 89.3(3) 2_666 2_666 ?
O8 K2 O8 179.998(2) . 2_666 ?
O7 K2 O10 82.2(2) . 2_666 ?
O7 K2 O10 97.8(2) 2_666 2_666 ?
O8 K2 O10 61.04(18) . 2_666 ?
O8 K2 O10 118.96(18) 2_666 2_666 ?
O7 K2 O10 97.8(2) . . ?
O7 K2 O10 82.2(2) 2_666 . ?
O8 K2 O10 118.96(18) . . ?
O8 K2 O10 61.04(18) 2_666 . ?
O10 K2 O10 179.999(1) 2_666 . ?
O7 K2 O9 93.8(2) . 2_666 ?
O7 K2 O9 86.2(2) 2_666 2_666 ?
O8 K2 O9 119.28(18) . 2_666 ?
O8 K2 O9 60.72(18) 2_666 2_666 ?
O10 K2 O9 59.46(18) 2_666 2_666 ?
O10 K2 O9 120.54(18) . 2_666 ?
O7 K2 O9 86.2(2) . . ?
O7 K2 O9 93.8(2) 2_666 . ?
O8 K2 O9 60.72(18) . . ?
O8 K2 O9 119.28(18) 2_666 . ?
O10 K2 O9 120.54(18) 2_666 . ?
O10 K2 O9 59.46(18) . . ?
O9 K2 O9 180.0(2) 2_666 . ?
C47 O8 C48 113.7(7) . . ?
C47 O8 K2 113.3(5) . . ?
C48 O8 K2 114.9(5) . . ?
C49 O9 C50 113.8(7) . . ?
C49 O9 K2 113.5(5) . . ?
C50 O9 K2 116.0(5) . . ?
C52 O10 C51 112.6(7) . . ?
C52 O10 K2 113.4(5) . . ?
C51 O10 K2 114.8(5) . . ?
C46 O11 C43 111.8(11) . . ?
C46 O11 K1 126.0(10) . . ?
C43 O11 K1 121.5(9) . . ?

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
O3 P1 C1 C6 164.0(6) . . . . ?
O1 P1 C1 C6 -10.5(6) . . . . ?
O2 P1 C1 C6 -107.7(6) . . . . ?
C12 P1 C1 C6 -58.2(17) . . . . ?
C23 P1 C1 C6 87.2(6) . . . . ?
O3 P1 C1 C2 -8.0(7) . . . . ?
O1 P1 C1 C2 177.5(7) . . . . ?
O2 P1 C1 C2 80.2(7) . . . . ?
C12 P1 C1 C2 129.7(14) . . . . ?
C23 P1 C1 C2 -84.9(7) . . . . ?
C6 C1 C2 C3 -1.5(11) . . . . ?
P1 C1 C2 C3 170.5(6) . . . . ?
C1 C2 C3 C4 -2.1(13) . . . . ?
C2 C3 C4 C5 2.8(14) . . . . ?
C3 C4 C5 C6 0.2(13) . . . . ?
C2 C1 C6 C5 4.7(11) . . . . ?
P1 C1 C6 C5 -168.3(6) . . . . ?
C2 C1 C6 C7 -177.9(6) . . . . ?
P1 C1 C6 C7 9.2(8) . . . . ?
C4 C5 C6 C1 -4.0(12) . . . . ?
C4 C5 C6 C7 178.9(8) . . . . ?
C1 C6 C7 O1 -1.8(9) . . . . ?
C5 C6 C7 O1 175.6(7) . . . . ?
C1 C6 C7 C8 -121.9(7) . . . . ?
C5 C6 C7 C8 55.5(10) . . . . ?
C1 C6 C7 C10 115.4(7) . . . . ?
C5 C6 C7 C10 -67.2(10) . . . . ?
O1 C7 C8 F2 151.2(7) . . . . ?
C6 C7 C8 F2 -89.0(8) . . . . ?
C10 C7 C8 F2 28.8(10) . . . . ?
O1 C7 C8 F1 -91.0(7) . . . . ?
C6 C7 C8 F1 28.8(9) . . . . ?
C10 C7 C8 F1 146.6(7) . . . . ?
O1 C7 C8 C9 26.2(10) . . . . ?
C6 C7 C8 C9 146.0(8) . . . . ?
C10 C7 C8 C9 -96.2(9) . . . . ?
F2 C8 C9 F4 160.2(7) . . . . ?
F1 C8 C9 F4 46.6(9) . . . . ?
C7 C8 C9 F4 -73.8(11) . . . . ?
F2 C8 C9 F3 40.1(11) . . . . ?
F1 C8 C9 F3 -73.4(9) . . . . ?
C7 C8 C9 F3 166.2(7) . . . . ?
F2 C8 C9 F5 -77.3(9) . . . . ?
F1 C8 C9 F5 169.2(7) . . . . ?
C7 C8 C9 F5 48.8(11) . . . . ?
O1 C7 C10 F7 58.9(8) . . . . ?
C6 C7 C10 F7 -57.9(8) . . . . ?
C8 C7 C10 F7 -178.8(7) . . . . ?
O1 C7 C10 F6 174.7(6) . . . . ?
C6 C7 C10 F6 57.9(8) . . . . ?
C8 C7 C10 F6 -63.0(9) . . . . ?
O1 C7 C10 C11 -61.1(10) . . . . ?
C6 C7 C10 C11 -177.8(8) . . . . ?
C8 C7 C10 C11 61.3(10) . . . . ?
F7 C10 C11 F10 -68.9(9) . . . . ?
F6 C10 C11 F10 178.7(7) . . . . ?
C7 C10 C11 F10 51.3(11) . . . . ?
F7 C10 C11 F9 167.1(7) . . . . ?
F6 C10 C11 F9 54.6(10) . . . . ?
C7 C10 C11 F9 -72.8(11) . . . . ?
F7 C10 C11 F8 50.4(10) . . . . ?
F6 C10 C11 F8 -62.1(9) . . . . ?
C7 C10 C11 F8 170.5(7) . . . . ?
O3 P1 C12 C17 75.4(6) . . . . ?
O1 P1 C12 C17 -110.4(6) . . . . ?
O2 P1 C12 C17 -13.1(6) . . . . ?
C1 P1 C12 C17 -62.7(17) . . . . ?
C23 P1 C12 C17 152.3(6) . . . . ?
O3 P1 C12 C13 -98.0(8) . . . . ?
O1 P1 C12 C13 76.2(8) . . . . ?
O2 P1 C12 C13 173.4(8) . . . . ?
C1 P1 C12 C13 123.9(14) . . . . ?
C23 P1 C12 C13 -21.1(8) . . . . ?
C17 C12 C13 C14 -0.5(12) . . . . ?
P1 C12 C13 C14 172.8(7) . . . . ?
C12 C13 C14 C15 -2.9(14) . . . . ?
C13 C14 C15 C16 3.7(16) . . . . ?
C14 C15 C16 C17 -1.0(16) . . . . ?
C15 C16 C17 C12 -2.5(14) . . . . ?
C15 C16 C17 C18 173.6(9) . . . . ?
C13 C12 C17 C16 3.2(12) . . . . ?
P1 C12 C17 C16 -171.1(7) . . . . ?
C13 C12 C17 C18 -173.5(7) . . . . ?
P1 C12 C17 C18 12.2(9) . . . . ?
C16 C17 C18 O2 179.8(8) . . . . ?
C12 C17 C18 O2 -3.7(9) . . . . ?
C16 C17 C18 C21 -63.1(10) . . . . ?
C12 C17 C18 C21 113.5(7) . . . . ?
C16 C17 C18 C19 60.6(11) . . . . ?
C12 C17 C18 C19 -122.9(7) . . . . ?
O2 C18 C19 F12 -92.6(7) . . . . ?
C17 C18 C19 F12 26.9(9) . . . . ?
C21 C18 C19 F12 146.5(7) . . . . ?
O2 C18 C19 F11 150.8(6) . . . . ?
C17 C18 C19 F11 -89.7(8) . . . . ?
C21 C18 C19 F11 29.9(9) . . . . ?
O2 C18 C19 C20 26.2(10) . . . . ?
C17 C18 C19 C20 145.8(8) . . . . ?
C21 C18 C19 C20 -94.6(9) . . . . ?
F12 C19 C20 F14 47.9(9) . . . . ?
F11 C19 C20 F14 160.5(7) . . . . ?
C18 C19 C20 F14 -74.2(10) . . . . ?
F12 C19 C20 F15 174.4(7) . . . . ?
F11 C19 C20 F15 -73.0(9) . . . . ?
C18 C19 C20 F15 52.2(10) . . . . ?
F12 C19 C20 F13 -70.0(8) . . . . ?
F11 C19 C20 F13 42.6(9) . . . . ?
C18 C19 C20 F13 167.8(7) . . . . ?
O2 C18 C21 F17 59.6(8) . . . . ?
C17 C18 C21 F17 -58.1(7) . . . . ?
C19 C18 C21 F17 -179.4(6) . . . . ?
O2 C18 C21 F16 173.4(6) . . . . ?
C17 C18 C21 F16 55.7(8) . . . . ?
C19 C18 C21 F16 -65.6(9) . . . . ?
O2 C18 C21 C22 -61.7(9) . . . . ?
C17 C18 C21 C22 -179.4(7) . . . . ?
C19 C18 C21 C22 59.3(10) . . . . ?
F17 C21 C22 F19 167.3(7) . . . . ?
F16 C21 C22 F19 57.2(9) . . . . ?
C18 C21 C22 F19 -71.1(10) . . . . ?
F17 C21 C22 F20 -71.4(9) . . . . ?
F16 C21 C22 F20 178.5(7) . . . . ?
C18 C21 C22 F20 50.2(11) . . . . ?
F17 C21 C22 F18 47.9(9) . . . . ?
F16 C21 C22 F18 -62.2(9) . . . . ?
C18 C21 C22 F18 169.5(7) . . . . ?
O3 P1 C23 C24 2.6(4) . . . . ?
O1 P1 C23 C24 -175.5(4) . . . . ?
O2 P1 C23 C24 13.8(14) . . . . ?
C1 P1 C23 C24 99.1(5) . . . . ?
C12 P1 C23 C24 -89.2(5) . . . . ?
P1 C23 C24 O3 -3.0(5) . . . . ?
P1 C23 C24 C31 114.1(6) . . . . ?
P1 C23 C24 C25 -119.9(6) . . . . ?
O3 C24 C25 C30 27.6(9) . . . . ?
C23 C24 C25 C30 137.1(7) . . . . ?
C31 C24 C25 C30 -94.2(8) . . . . ?
O3 C24 C25 C26 -152.2(7) . . . . ?
C23 C24 C25 C26 -42.7(10) . . . . ?
C31 C24 C25 C26 86.0(8) . . . . ?
C30 C25 C26 C27 -1.4(12) . . . . ?
C24 C25 C26 C27 178.4(8) . . . . ?
C25 C26 C27 C28 -0.7(14) . . . . ?
C26 C27 C28 C29 2.4(15) . . . . ?
C27 C28 C29 C30 -2.0(14) . . . . ?
C26 C25 C30 C29 1.8(12) . . . . ?
C24 C25 C30 C29 -178.0(7) . . . . ?
C28 C29 C30 C25 -0.1(13) . . . . ?
O3 C24 C31 C32 -15.2(9) . . . . ?
C23 C24 C31 C32 -124.0(8) . . . . ?
C25 C24 C31 C32 105.8(8) . . . . ?
O3 C24 C31 C36 162.8(6) . . . . ?
C23 C24 C31 C36 54.1(9) . . . . ?
C25 C24 C31 C36 -76.1(8) . . . . ?
C36 C31 C32 C33 0.4(12) . . . . ?
C24 C31 C32 C33 178.5(8) . . . . ?
C31 C32 C33 C34 -2.3(13) . . . . ?
C32 C33 C34 C35 3.2(13) . . . . ?
C33 C34 C35 C36 -2.3(12) . . . . ?
C34 C35 C36 C31 0.5(11) . . . . ?
C32 C31 C36 C35 0.4(11) . . . . ?
C24 C31 C36 C35 -177.6(7) . . . . ?
O5 C38 C39 O4 -64.5(10) . . . . ?
O4 C40 C41 O6 69.9(8) . . . . ?
O11 C43 C44 C45 -5(3) . . . . ?
C43 C44 C45 C46 5(4) . . . . ?
C44 C45 C46 O11 -3(3) . . . . ?
O8 C48 C49 O9 -64.1(10) . . . . ?
O9 C50 C51 O10 65.1(10) . . . . ?
O7 C53 C54 C55 8(3) . . . . ?
C53 C54 C55 C56 -16(4) . . . . ?
C54 C55 C56 O7 20(4) . . . . ?
C6 C7 O1 P1 -6.6(8) . . . . ?
C8 C7 O1 P1 114.2(6) . . . . ?
C10 C7 O1 P1 -121.1(6) . . . . ?
O3 P1 O1 C7 -102(3) . . . . ?
O2 P1 O1 C7 94.2(5) . . . . ?
C1 P1 O1 C7 9.7(5) . . . . ?
C12 P1 O1 C7 179.0(5) . . . . ?
C23 P1 O1 C7 -83.4(5) . . . . ?
C17 C18 O2 P1 -6.9(8) . . . . ?
C21 C18 O2 P1 -123.0(5) . . . . ?
C19 C18 O2 P1 113.1(6) . . . . ?
O3 P1 O2 C18 -82.4(5) . . . . ?
O1 P1 O2 C18 96.0(5) . . . . ?
C1 P1 O2 C18 -179.7(6) . . . . ?
C12 P1 O2 C18 11.3(5) . . . . ?
C23 P1 O2 C18 -93.3(12) . . . . ?
C23 C24 O3 P1 3.3(5) . . . . ?
C31 C24 O3 P1 -115.5(5) . . . . ?
C25 C24 O3 P1 124.8(5) . . . . ?
O1 P1 O3 C24 16(3) . . . . ?
O2 P1 O3 C24 -179.9(4) . . . . ?
C1 P1 O3 C24 -94.9(4) . . . . ?
C12 P1 O3 C24 94.8(4) . . . . ?
C23 P1 O3 C24 -2.8(4) . . . . ?
C41 C40 O4 C39 176.6(7) . . . . ?
C41 C40 O4 K1 -51.2(7) . . . . ?
C38 C39 O4 C40 -179.1(7) . . . . ?
C38 C39 O4 K1 49.8(8) . . . . ?
O11 K1 O4 C40 -64.9(6) 2_645 . . . ?
O11 K1 O4 C40 115.1(6) . . . . ?
O6 K1 O4 C40 17.8(5) . . . . ?
O6 K1 O4 C40 -162.2(5) 2_645 . . . ?
O4 K1 O4 C40 171(48) 2_645 . . . ?
O5 K1 O4 C40 -149.4(5) . . . . ?
O5 K1 O4 C40 30.6(5) 2_645 . . . ?
O11 K1 O4 C39 65.9(6) 2_645 . . . ?
O11 K1 O4 C39 -114.1(6) . . . . ?
O6 K1 O4 C39 148.7(6) . . . . ?
O6 K1 O4 C39 -31.3(6) 2_645 . . . ?
O4 K1 O4 C39 -58(48) 2_645 . . . ?
O5 K1 O4 C39 -18.5(5) . . . . ?
O5 K1 O4 C39 161.5(5) 2_645 . . . ?
C39 C38 O5 C37 -177.9(8) . . . . ?
C39 C38 O5 K1 47.2(8) . . . . ?
C42 C37 O5 C38 176.6(8) 2_645 . . . ?
C42 C37 O5 K1 -48.4(10) 2_645 . . . ?
O11 K1 O5 C38 -114.7(6) 2_645 . . . ?
O11 K1 O5 C38 65.3(6) . . . . ?
O6 K1 O5 C38 -28.8(6) . . . . ?
O6 K1 O5 C38 151.2(6) 2_645 . . . ?
O4 K1 O5 C38 -15.8(5) . . . . ?
O4 K1 O5 C38 164.2(5) 2_645 . . . ?
O5 K1 O5 C38 53(12) 2_645 . . . ?
O11 K1 O5 C37 111.4(7) 2_645 . . . ?
O11 K1 O5 C37 -68.6(7) . . . . ?
O6 K1 O5 C37 -162.7(6) . . . . ?
O6 K1 O5 C37 17.3(6) 2_645 . . . ?
O4 K1 O5 C37 -149.7(7) . . . . ?
O4 K1 O5 C37 30.3(7) 2_645 . . . ?
O5 K1 O5 C37 -81(12) 2_645 . . . ?
C37 C42 O6 C41 -179.4(8) 2_645 . . . ?
C37 C42 O6 K1 50.0(10) 2_645 . . . ?
C40 C41 O6 C42 176.0(8) . . . . ?
C40 C41 O6 K1 -51.7(8) . . . . ?
O11 K1 O6 C42 -111.5(7) 2_645 . . . ?
O11 K1 O6 C42 68.5(7) . . . . ?
O6 K1 O6 C42 39(26) 2_645 . . . ?
O4 K1 O6 C42 148.9(7) . . . . ?
O4 K1 O6 C42 -31.1(7) 2_645 . . . ?
O5 K1 O6 C42 161.6(6) . . . . ?
O5 K1 O6 C42 -18.4(6) 2_645 . . . ?
O11 K1 O6 C41 118.2(6) 2_645 . . . ?
O11 K1 O6 C41 -61.8(6) . . . . ?
O6 K1 O6 C41 -91(26) 2_645 . . . ?
O4 K1 O6 C41 18.5(5) . . . . ?
O4 K1 O6 C41 -161.5(5) 2_645 . . . ?
O5 K1 O6 C41 31.3(6) . . . . ?
O5 K1 O6 C41 -148.7(6) 2_645 . . . ?
C55 C56 O7 C53 -16(3) . . . . ?
C55 C56 O7 K2 155.8(16) . . . . ?
C54 C53 O7 C56 6(3) . . . . ?
C54 C53 O7 K2 -166.8(15) . . . . ?
C56 O7 K2 O7 127(36) . . . 2_666 ?
C53 O7 K2 O7 -62(36) . . . 2_666 ?
C56 O7 K2 O8 -61(2) . . . . ?
C53 O7 K2 O8 109.6(11) . . . . ?
C56 O7 K2 O8 119(2) . . . 2_666 ?
C53 O7 K2 O8 -70.4(11) . . . 2_666 ?
C56 O7 K2 O10 -122(2) . . . 2_666 ?
C53 O7 K2 O10 48.8(11) . . . 2_666 ?
C56 O7 K2 O10 58(2) . . . . ?
C53 O7 K2 O10 -131.2(11) . . . . ?
C56 O7 K2 O9 180(2) . . . 2_666 ?
C53 O7 K2 O9 -9.7(11) . . . 2_666 ?
C56 O7 K2 O9 0(2) . . . . ?
C53 O7 K2 O9 170.3(11) . . . . ?
C52 C47 O8 C48 174.2(8) 2_666 . . . ?
C52 C47 O8 K2 -52.1(8) 2_666 . . . ?
C49 C48 O8 C47 178.9(8) . . . . ?
C49 C48 O8 K2 46.0(9) . . . . ?
O7 K2 O8 C47 -61.8(6) . . . . ?
O7 K2 O8 C47 118.2(6) 2_666 . . . ?
O8 K2 O8 C47 109(5) 2_666 . . . ?
O10 K2 O8 C47 19.7(5) 2_666 . . . ?
O10 K2 O8 C47 -160.3(5) . . . . ?
O9 K2 O8 C47 32.2(6) 2_666 . . . ?
O9 K2 O8 C47 -147.8(6) . . . . ?
O7 K2 O8 C48 71.3(6) . . . . ?
O7 K2 O8 C48 -108.7(6) 2_666 . . . ?
O8 K2 O8 C48 -118(5) 2_666 . . . ?
O10 K2 O8 C48 152.7(6) 2_666 . . . ?
O10 K2 O8 C48 -27.3(6) . . . . ?
O9 K2 O8 C48 165.3(5) 2_666 . . . ?
O9 K2 O8 C48 -14.7(5) . . . . ?
C48 C49 O9 C50 -175.1(8) . . . . ?
C48 C49 O9 K2 49.3(9) . . . . ?
C51 C50 O9 C49 179.1(8) . . . . ?
C51 C50 O9 K2 -46.4(9) . . . . ?
O7 K2 O9 C49 -109.5(6) . . . . ?
O7 K2 O9 C49 70.5(6) 2_666 . . . ?
O8 K2 O9 C49 -18.1(6) . . . . ?
O8 K2 O9 C49 161.9(6) 2_666 . . . ?
O10 K2 O9 C49 -30.9(6) 2_666 . . . ?
O10 K2 O9 C49 149.1(6) . . . . ?
O9 K2 O9 C49 107(8) 2_666 . . . ?
O7 K2 O9 C50 116.0(6) . . . . ?
O7 K2 O9 C50 -64.0(6) 2_666 . . . ?
O8 K2 O9 C50 -152.7(6) . . . . ?
O8 K2 O9 C50 27.3(6) 2_666 . . . ?
O10 K2 O9 C50 -165.4(5) 2_666 . . . ?
O10 K2 O9 C50 14.6(5) . . . . ?
O9 K2 O9 C50 -28(8) 2_666 . . . ?
C47 C52 O10 C51 179.9(7) 2_666 . . . ?
C47 C52 O10 K2 47.3(9) 2_666 . . . ?
C50 C51 O10 C52 175.8(7) . . . . ?
C50 C51 O10 K2 -52.3(8) . . . . ?
O7 K2 O10 C52 71.0(6) . . . . ?
O7 K2 O10 C52 -109.0(6) 2_666 . . . ?
O8 K2 O10 C52 164.6(6) . . . . ?
O8 K2 O10 C52 -15.4(6) 2_666 . . . ?
O10 K2 O10 C52 -108(9) 2_666 . . . ?
O9 K2 O10 C52 -28.2(6) 2_666 . . . ?
O9 K2 O10 C52 151.8(6) . . . . ?
O7 K2 O10 C51 -60.5(6) . . . . ?
O7 K2 O10 C51 119.5(6) 2_666 . . . ?
O8 K2 O10 C51 33.1(6) . . . . ?
O8 K2 O10 C51 -146.9(6) 2_666 . . . ?
O10 K2 O10 C51 120(9) 2_666 . . . ?
O9 K2 O10 C51 -159.6(5) 2_666 . . . ?
O9 K2 O10 C51 20.4(5) . . . . ?
C45 C46 O11 C43 1(3) . . . . ?
C45 C46 O11 K1 -170.0(16) . . . . ?
C44 C43 O11 C46 3(3) . . . . ?
C44 C43 O11 K1 173.8(17) . . . . ?
O11 K1 O11 C46 77(18) 2_645 . . . ?
O6 K1 O11 C46 81.7(18) . . . . ?
O6 K1 O11 C46 -98.3(18) 2_645 . . . ?
O4 K1 O11 C46 20.9(17) . . . . ?
O4 K1 O11 C46 -159.1(17) 2_645 . . . ?
O5 K1 O11 C46 -38.5(18) . . . . ?
O5 K1 O11 C46 141.5(18) 2_645 . . . ?
O11 K1 O11 C43 -93(18) 2_645 . . . ?
O6 K1 O11 C43 -88.0(13) . . . . ?
O6 K1 O11 C43 92.0(13) 2_645 . . . ?
O4 K1 O11 C43 -148.8(14) . . . . ?
O4 K1 O11 C43 31.2(14) 2_645 . . . ?
O5 K1 O11 C43 151.8(13) . . . . ?
O5 K1 O11 C43 -28.2(13) 2_645 . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        19.55
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.142
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_ydkr
_database_code_depnum_ccdc_archive 'CCDC 1856677'
loop_
_audit_author_name
_audit_author_address
chemistry
;Hiroshima University
Japan
;
_audit_update_record             
;
2018-07-19 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H36 F20 K O5 P'
_chemical_formula_weight         1094.80

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'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   18.972(4)
_cell_length_b                   13.493(3)
_cell_length_c                   19.631(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.443(3)
_cell_angle_gamma                90.00
_cell_volume                     4677.6(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   
;
 SADABS (Sheldrick, 1997)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23825
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10406
_reflns_number_gt                7898
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.1311P)²+15.5326P] 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         10406
_refine_ls_number_parameters     600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.2786
_refine_ls_wR_factor_gt          0.2534
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.012

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 0.29881(15) 0.3019(2) 0.81013(16) 0.0502(7) Uani 1 1 d . . .
F2 F 0.37500(16) 0.1892(2) 0.87965(15) 0.0468(6) Uani 1 1 d . . .
F3 F 0.4197(3) 0.4357(2) 0.8617(2) 0.0740(10) Uani 1 1 d . . .
F4 F 0.3783(2) 0.3672(3) 0.9383(2) 0.0716(10) Uani 1 1 d . . .
F5 F 0.48442(17) 0.3212(3) 0.93339(17) 0.0598(8) Uani 1 1 d . . .
F6 F 0.27148(14) 0.2199(2) 0.68118(16) 0.0495(7) Uani 1 1 d . . .
F7 F 0.36431(14) 0.1374(2) 0.66937(15) 0.0442(6) Uani 1 1 d . . .
F8 F 0.26468(19) 0.0951(3) 0.7837(2) 0.0681(9) Uani 1 1 d . . .
F9 F 0.2695(2) 0.0207(3) 0.6892(2) 0.0741(10) Uani 1 1 d . . .
F10 F 0.36738(19) 0.0216(2) 0.78857(19) 0.0600(8) Uani 1 1 d . . .
F11 F 0.76005(17) 0.0691(3) 0.9744(2) 0.0767(11) Uani 1 1 d . . .
F12 F 0.74605(17) 0.1384(3) 0.8702(2) 0.0713(10) Uani 1 1 d . . .
F13 F 0.6685(3) -0.0334(4) 0.7998(2) 0.1099(19) Uani 1 1 d . . .
F14 F 0.7819(3) -0.0453(5) 0.8712(5) 0.162(3) Uani 1 1 d . . .
F15 F 0.6958(4) -0.0974(4) 0.9044(3) 0.1157(18) Uani 1 1 d . . .
F16 F 0.53750(15) 0.1248(3) 0.94464(17) 0.0572(8) Uani 1 1 d . . .
F17 F 0.5610(2) -0.0160(2) 0.90385(18) 0.0666(9) Uani 1 1 d . . .
F18 F 0.6714(2) 0.0998(3) 1.06691(18) 0.0715(10) Uani 1 1 d . . .
F19 F 0.58043(19) -0.0031(3) 1.04636(19) 0.0674(10) Uani 1 1 d . . .
F20 F 0.6802(2) -0.0459(3) 1.0273(2) 0.0780(11) Uani 1 1 d . . .
C1 C 0.4816(2) 0.3393(3) 0.7320(2) 0.0305(8) Uani 1 1 d . . .
C2 C 0.4988(3) 0.4228(3) 0.6984(2) 0.0371(9) Uani 1 1 d . . .
H1 H 0.5486 0.4308 0.6986 0.044 Uiso 1 1 calc R . .
C3 C 0.4442(3) 0.4939(3) 0.6648(3) 0.0464(11) Uani 1 1 d . . .
H2 H 0.4572 0.5503 0.6429 0.056 Uiso 1 1 calc R . .
C4 C 0.3707(3) 0.4831(4) 0.6629(3) 0.0478(11) Uani 1 1 d . . .
H3 H 0.3331 0.5307 0.6383 0.057 Uiso 1 1 calc R . .
C5 C 0.3522(3) 0.4025(3) 0.6970(3) 0.0428(10) Uani 1 1 d . . .
H4 H 0.3025 0.3952 0.6971 0.051 Uiso 1 1 calc R . .
C6 C 0.4081(2) 0.3323(3) 0.7313(2) 0.0325(8) Uani 1 1 d . . .
C7 C 0.3978(2) 0.2416(3) 0.7732(2) 0.0313(8) Uani 1 1 d . . .
C8 C 0.3724(2) 0.2703(3) 0.8380(2) 0.0389(9) Uani 1 1 d . . .
C9 C 0.4153(3) 0.3505(4) 0.8926(3) 0.0483(11) Uani 1 1 d . . .
C10 C 0.3357(2) 0.1707(3) 0.7185(2) 0.0377(9) Uani 1 1 d . . .
C11 C 0.3091(3) 0.0753(4) 0.7470(3) 0.0512(12) Uani 1 1 d . . .
C12 C 0.5987(2) 0.2950(3) 0.8659(2) 0.0352(9) Uani 1 1 d . . .
C13 C 0.6026(3) 0.3974(4) 0.8790(3) 0.0439(10) Uani 1 1 d . . .
H5 H 0.5717 0.4413 0.8424 0.053 Uiso 1 1 calc R . .
C14 C 0.6515(3) 0.4347(4) 0.9451(3) 0.0563(14) Uani 1 1 d . . .
H6 H 0.6528 0.5039 0.9542 0.068 Uiso 1 1 calc R . .
C15 C 0.6984(4) 0.3720(5) 0.9978(3) 0.0640(16) Uani 1 1 d . . .
H7 H 0.7321 0.3987 1.0427 0.077 Uiso 1 1 calc R . .
C16 C 0.6968(3) 0.2720(5) 0.9861(3) 0.0589(15) Uani 1 1 d . . .
H8 H 0.7297 0.2294 1.0225 0.071 Uiso 1 1 calc R . .
C17 C 0.6467(3) 0.2329(4) 0.9205(2) 0.0435(10) Uani 1 1 d . . .
C18 C 0.6359(2) 0.1244(4) 0.8980(3) 0.0436(10) Uani 1 1 d . . .
C19 C 0.7124(3) 0.0764(5) 0.9029(3) 0.0590(14) Uani 1 1 d . . .
C20 C 0.7132(4) -0.0260(6) 0.8685(4) 0.078(2) Uani 1 1 d . . .
C21 C 0.5941(3) 0.0669(4) 0.9425(3) 0.0467(11) Uani 1 1 d . . .
C22 C 0.6329(3) 0.0290(4) 1.0223(3) 0.0564(14) Uani 1 1 d . . .
C23 C 0.6180(2) 0.2509(3) 0.7352(2) 0.0343(8) Uani 1 1 d . . .
H9 H 0.6244 0.3206 0.7228 0.041 Uiso 1 1 calc R . .
H10 H 0.6675 0.2201 0.7634 0.041 Uiso 1 1 calc R . .
C24 C 0.5690(2) 0.1892(3) 0.6699(2) 0.0326(8) Uani 1 1 d . . .
C25 C 0.5317(3) 0.2496(3) 0.5997(2) 0.0359(9) Uani 1 1 d . . .
C26 C 0.5756(3) 0.3091(3) 0.5731(3) 0.0452(10) Uani 1 1 d . . .
H11 H 0.6291 0.3099 0.5973 0.054 Uiso 1 1 calc R . .
C27 C 0.5418(4) 0.3677(4) 0.5110(3) 0.0588(14) Uani 1 1 d . . .
H12 H 0.5720 0.4102 0.4943 0.071 Uiso 1 1 calc R . .
C28 C 0.4652(4) 0.3641(4) 0.4741(3) 0.0619(15) Uani 1 1 d . . .
H13 H 0.4423 0.4027 0.4312 0.074 Uiso 1 1 calc R . .
C29 C 0.4209(3) 0.3039(4) 0.4995(3) 0.0561(13) Uani 1 1 d . . .
H14 H 0.3676 0.3021 0.4740 0.067 Uiso 1 1 calc R . .
C30 C 0.4536(3) 0.2462(3) 0.5618(2) 0.0416(10) Uani 1 1 d . . .
H15 H 0.4228 0.2045 0.5784 0.050 Uiso 1 1 calc R . .
C31 C 0.6056(3) 0.0974(3) 0.6505(2) 0.0410(10) Uani 1 1 d . . .
C32 C 0.6831(3) 0.0916(4) 0.6672(3) 0.0540(13) Uani 1 1 d . . .
H16 H 0.7149 0.1448 0.6923 0.065 Uiso 1 1 calc R . .
C33 C 0.7147(4) 0.0080(6) 0.6474(4) 0.0745(19) Uani 1 1 d . . .
H17 H 0.7677 0.0049 0.6585 0.089 Uiso 1 1 calc R . .
C34 C 0.6699(5) -0.0687(5) 0.6126(4) 0.084(2) Uani 1 1 d . . .
H18 H 0.6919 -0.1265 0.6010 0.100 Uiso 1 1 calc R . .
C35 C 0.5913(4) -0.0632(4) 0.5936(4) 0.0689(17) Uani 1 1 d . . .
H19 H 0.5596 -0.1160 0.5678 0.083 Uiso 1 1 calc R . .
C36 C 0.5606(3) 0.0199(4) 0.6128(3) 0.0507(12) Uani 1 1 d . . .
H20 H 0.5073 0.0240 0.5999 0.061 Uiso 1 1 calc R . .
C37 C 0.3975(7) -0.2236(9) 0.6228(7) 0.123(3) Uiso 1 1 d . . .
H21 H 0.4064 -0.2521 0.6717 0.148 Uiso 1 1 calc R . .
H22 H 0.4362 -0.2500 0.6049 0.148 Uiso 1 1 calc R . .
C38 C 0.3189(4) -0.2500(6) 0.5702(4) 0.0808(19) Uiso 1 1 d . . .
H23 H 0.3200 -0.3088 0.5405 0.097 Uiso 1 1 calc R . .
H24 H 0.2842 -0.2629 0.5966 0.097 Uiso 1 1 calc R . .
C39 C 0.2960(5) -0.1593(6) 0.5239(5) 0.088(2) Uiso 1 1 d . . .
H25 H 0.2495 -0.1301 0.5273 0.106 Uiso 1 1 calc R . .
H26 H 0.2865 -0.1751 0.4721 0.106 Uiso 1 1 calc R . .
C40 C 0.3611(5) -0.0895(7) 0.5537(5) 0.099(3) Uiso 1 1 d . . .
H27 H 0.3941 -0.0930 0.5246 0.118 Uiso 1 1 calc R . .
H28 H 0.3428 -0.0205 0.5524 0.118 Uiso 1 1 calc R . .
C41 C 0.5389(11) -0.2702(14) 0.8384(11) 0.199(7) Uiso 1 1 d . . .
H29 H 0.5854 -0.2429 0.8759 0.238 Uiso 1 1 calc R . .
H30 H 0.5513 -0.2971 0.7972 0.238 Uiso 1 1 calc R . .
C42 C 0.5016(9) -0.3489(12) 0.8709(9) 0.162(5) Uiso 1 1 d . . .
H31 H 0.4987 -0.4128 0.8451 0.195 Uiso 1 1 calc R . .
H32 H 0.5325 -0.3589 0.9233 0.195 Uiso 1 1 calc R . .
C43 C 0.4269(8) -0.3169(11) 0.8631(8) 0.158(5) Uiso 1 1 d . . .
H33 H 0.4248 -0.3059 0.9122 0.189 Uiso 1 1 calc R . .
H34 H 0.3900 -0.3695 0.8385 0.189 Uiso 1 1 calc R . .
C44 C 0.4050(8) -0.2201(11) 0.8180(8) 0.152(5) Uiso 1 1 d . . .
H35 H 0.3655 -0.2317 0.7692 0.182 Uiso 1 1 calc R . .
H36 H 0.3874 -0.1685 0.8440 0.182 Uiso 1 1 calc R . .
O1 O 0.46625(15) 0.1906(2) 0.80067(15) 0.0299(6) Uani 1 1 d . . .
O2 O 0.51302(16) 0.15853(19) 0.69980(15) 0.0314(6) Uani 1 1 d . . .
O3 O 0.58924(16) 0.1196(2) 0.82486(16) 0.0346(6) Uani 1 1 d . . .
O4 O 0.4014(3) -0.1197(3) 0.6268(2) 0.0728(12) Uani 1 1 d . . .
O5 O 0.4774(4) -0.1942(4) 0.8129(4) 0.132(3) Uani 1 1 d . . .
P1 P 0.54472(5) 0.23346(7) 0.77731(5) 0.0281(2) Uani 1 1 d . . .
K1 K 0.49429(8) -0.02293(8) 0.74696(7) 0.0556(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C8 1.367(5) . ?
F2 C8 1.356(5) . ?
F3 C9 1.317(6) . ?
F4 C9 1.346(6) . ?
F5 C9 1.322(6) . ?
F6 C10 1.346(5) . ?
F7 C10 1.345(5) . ?
F7 K1 3.215(3) . ?
F8 C11 1.322(7) . ?
F9 C11 1.331(6) . ?
F10 C11 1.324(6) . ?
F10 K1 2.875(4) . ?
F11 C19 1.367(6) . ?
F12 C19 1.349(7) . ?
F13 C20 1.308(9) . ?
F13 K1 3.083(6) . ?
F14 C20 1.310(8) . ?
F15 C20 1.307(9) . ?
F16 C21 1.341(6) . ?
F17 C21 1.369(6) . ?
F17 K1 2.872(4) . ?
F18 C22 1.321(7) . ?
F19 C22 1.321(6) . ?
F20 C22 1.331(7) . ?
C1 C6 1.392(6) . ?
C1 C2 1.402(6) . ?
C1 P1 1.868(4) . ?
C2 C3 1.389(7) . ?
C2 H1 0.9500 . ?
C3 C4 1.389(7) . ?
C3 H2 0.9500 . ?
C4 C5 1.387(7) . ?
C4 H3 0.9500 . ?
C5 C6 1.398(6) . ?
C5 H4 0.9500 . ?
C6 C7 1.526(5) . ?
C7 O1 1.392(5) . ?
C7 C8 1.566(6) . ?
C7 C10 1.590(6) . ?
C8 C9 1.531(7) . ?
C10 C11 1.558(7) . ?
C12 C13 1.402(6) . ?
C12 C17 1.402(6) . ?
C12 P1 1.860(4) . ?
C13 C14 1.385(7) . ?
C13 H5 0.9500 . ?
C14 C15 1.380(9) . ?
C14 H6 0.9500 . ?
C15 C16 1.368(9) . ?
C15 H7 0.9500 . ?
C16 C17 1.396(7) . ?
C16 H8 0.9500 . ?
C17 C18 1.521(7) . ?
C18 O3 1.386(5) . ?
C18 C19 1.562(7) . ?
C18 C21 1.580(7) . ?
C19 C20 1.539(10) . ?
C21 C22 1.553(7) . ?
C23 C24 1.526(6) . ?
C23 P1 1.874(4) . ?
C23 H9 0.9900 . ?
C23 H10 0.9900 . ?
C24 O2 1.449(5) . ?
C24 C25 1.532(6) . ?
C24 C31 1.535(6) . ?
C25 C26 1.390(7) . ?
C25 C30 1.396(6) . ?
C26 C27 1.398(7) . ?
C26 H11 0.9500 . ?
C27 C28 1.367(9) . ?
C27 H12 0.9500 . ?
C28 C29 1.385(9) . ?
C28 H13 0.9500 . ?
C29 C30 1.390(7) . ?
C29 H14 0.9500 . ?
C30 H15 0.9500 . ?
C31 C36 1.382(7) . ?
C31 C32 1.386(7) . ?
C32 C33 1.398(8) . ?
C32 H16 0.9500 . ?
C33 C34 1.355(11) . ?
C33 H17 0.9500 . ?
C34 C35 1.400(11) . ?
C34 H18 0.9500 . ?
C35 C36 1.379(7) . ?
C35 H19 0.9500 . ?
C36 K1 3.358(5) . ?
C36 H20 0.9500 . ?
C37 O4 1.405(12) . ?
C37 C38 1.514(13) . ?
C37 H21 0.9900 . ?
C37 H22 0.9900 . ?
C38 C39 1.491(11) . ?
C38 H23 0.9900 . ?
C38 H24 0.9900 . ?
C39 C40 1.492(12) . ?
C39 H25 0.9900 . ?
C39 H26 0.9900 . ?
C40 O4 1.417(10) . ?
C40 H27 0.9900 . ?
C40 H28 0.9900 . ?
C41 O5 1.495(19) . ?
C41 C42 1.54(2) . ?
C41 H29 0.9900 . ?
C41 H30 0.9900 . ?
C42 C43 1.435(18) . ?
C42 H31 0.9900 . ?
C42 H32 0.9900 . ?
C43 C44 1.547(18) . ?
C43 H33 0.9900 . ?
C43 H34 0.9900 . ?
C44 O5 1.456(15) . ?
C44 H35 0.9900 . ?
C44 H36 0.9900 . ?
O1 P1 1.806(3) . ?
O1 K1 3.179(3) . ?
O2 P1 1.741(3) . ?
O2 K1 2.687(3) . ?
O3 P1 1.835(3) . ?
O3 K1 2.696(3) . ?
O4 K1 2.708(4) . ?
O5 K1 2.725(6) . ?
P1 K1 3.5808(16) . ?

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
C10 F7 K1 109.0(2) . . ?
C11 F10 K1 122.4(3) . . ?
C20 F13 K1 123.8(4) . . ?
C21 F17 K1 123.7(3) . . ?
C6 C1 C2 117.1(4) . . ?
C6 C1 P1 114.7(3) . . ?
C2 C1 P1 128.2(3) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H1 119.5 . . ?
C1 C2 H1 119.5 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H2 119.7 . . ?
C2 C3 H2 119.7 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H3 120.1 . . ?
C3 C4 H3 120.1 . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H4 120.6 . . ?
C6 C5 H4 120.6 . . ?
C1 C6 C5 122.6(4) . . ?
C1 C6 C7 112.0(3) . . ?
C5 C6 C7 125.4(4) . . ?
O1 C7 C6 108.6(3) . . ?
O1 C7 C8 109.2(3) . . ?
C6 C7 C8 112.2(3) . . ?
O1 C7 C10 108.7(3) . . ?
C6 C7 C10 109.2(3) . . ?
C8 C7 C10 109.0(3) . . ?
F2 C8 F1 107.5(3) . . ?
F2 C8 C9 104.8(4) . . ?
F1 C8 C9 105.3(4) . . ?
F2 C8 C7 109.6(3) . . ?
F1 C8 C7 108.9(3) . . ?
C9 C8 C7 120.0(4) . . ?
F3 C9 F5 108.9(5) . . ?
F3 C9 F4 107.3(4) . . ?
F5 C9 F4 106.9(4) . . ?
F3 C9 C8 113.7(4) . . ?
F5 C9 C8 111.7(4) . . ?
F4 C9 C8 108.1(4) . . ?
F7 C10 F6 107.2(3) . . ?
F7 C10 C11 104.4(4) . . ?
F6 C10 C11 104.8(4) . . ?
F7 C10 C7 107.0(3) . . ?
F6 C10 C7 111.7(4) . . ?
C11 C10 C7 120.8(4) . . ?
F8 C11 F10 109.2(5) . . ?
F8 C11 F9 107.6(4) . . ?
F10 C11 F9 107.9(5) . . ?
F8 C11 C10 112.5(4) . . ?
F10 C11 C10 111.5(4) . . ?
F9 C11 C10 108.0(4) . . ?
C13 C12 C17 118.2(4) . . ?
C13 C12 P1 125.8(3) . . ?
C17 C12 P1 115.4(3) . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H5 119.9 . . ?
C12 C13 H5 119.9 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H6 119.7 . . ?
C13 C14 H6 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H7 119.7 . . ?
C14 C15 H7 119.7 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H8 120.2 . . ?
C17 C16 H8 120.2 . . ?
C16 C17 C12 120.8(5) . . ?
C16 C17 C18 127.3(5) . . ?
C12 C17 C18 111.9(4) . . ?
O3 C18 C17 108.2(4) . . ?
O3 C18 C19 105.7(4) . . ?
C17 C18 C19 111.0(4) . . ?
O3 C18 C21 107.0(3) . . ?
C17 C18 C21 110.7(4) . . ?
C19 C18 C21 113.9(4) . . ?
F12 C19 F11 106.5(4) . . ?
F12 C19 C20 105.4(5) . . ?
F11 C19 C20 106.1(5) . . ?
F12 C19 C18 107.7(4) . . ?
F11 C19 C18 110.0(5) . . ?
C20 C19 C18 120.2(5) . . ?
F15 C20 F13 107.6(7) . . ?
F15 C20 F14 105.9(6) . . ?
F13 C20 F14 106.8(7) . . ?
F15 C20 C19 112.3(6) . . ?
F13 C20 C19 114.5(5) . . ?
F14 C20 C19 109.2(7) . . ?
F16 C21 F17 106.4(4) . . ?
F16 C21 C22 104.5(4) . . ?
F17 C21 C22 104.0(4) . . ?
F16 C21 C18 107.5(4) . . ?
F17 C21 C18 108.4(4) . . ?
C22 C21 C18 124.8(4) . . ?
F18 C22 F19 107.8(5) . . ?
F18 C22 F20 107.8(4) . . ?
F19 C22 F20 107.5(4) . . ?
F18 C22 C21 111.9(4) . . ?
F19 C22 C21 109.1(4) . . ?
F20 C22 C21 112.5(5) . . ?
C24 C23 P1 88.8(2) . . ?
C24 C23 H9 113.8 . . ?
P1 C23 H9 113.8 . . ?
C24 C23 H10 113.8 . . ?
P1 C23 H10 113.8 . . ?
H9 C23 H10 111.1 . . ?
O2 C24 C23 97.3(3) . . ?
O2 C24 C25 110.5(3) . . ?
C23 C24 C25 113.9(3) . . ?
O2 C24 C31 109.6(3) . . ?
C23 C24 C31 117.2(4) . . ?
C25 C24 C31 107.9(3) . . ?
C26 C25 C30 119.0(4) . . ?
C26 C25 C24 120.1(4) . . ?
C30 C25 C24 120.9(4) . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H11 119.7 . . ?
C27 C26 H11 119.7 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H12 119.9 . . ?
C26 C27 H12 119.9 . . ?
C27 C28 C29 119.8(5) . . ?
C27 C28 H13 120.1 . . ?
C29 C28 H13 120.1 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H14 119.6 . . ?
C30 C29 H14 119.6 . . ?
C29 C30 C25 119.7(5) . . ?
C29 C30 H15 120.1 . . ?
C25 C30 H15 120.1 . . ?
C36 C31 C32 118.6(5) . . ?
C36 C31 C24 119.7(4) . . ?
C32 C31 C24 121.6(4) . . ?
C31 C32 C33 120.3(6) . . ?
C31 C32 H16 119.9 . . ?
C33 C32 H16 119.9 . . ?
C34 C33 C32 120.3(6) . . ?
C34 C33 H17 119.9 . . ?
C32 C33 H17 119.9 . . ?
C33 C34 C35 120.3(6) . . ?
C33 C34 H18 119.9 . . ?
C35 C34 H18 119.9 . . ?
C36 C35 C34 119.1(6) . . ?
C36 C35 H19 120.5 . . ?
C34 C35 H19 120.5 . . ?
C35 C36 C31 121.4(6) . . ?
C35 C36 K1 113.1(4) . . ?
C31 C36 K1 92.7(3) . . ?
C35 C36 H20 119.3 . . ?
C31 C36 H20 119.3 . . ?
K1 C36 H20 63.4 . . ?
O4 C37 C38 107.0(9) . . ?
O4 C37 H21 110.3 . . ?
C38 C37 H21 110.3 . . ?
O4 C37 H22 110.3 . . ?
C38 C37 H22 110.3 . . ?
H21 C37 H22 108.6 . . ?
C39 C38 C37 102.5(7) . . ?
C39 C38 H23 111.3 . . ?
C37 C38 H23 111.3 . . ?
C39 C38 H24 111.3 . . ?
C37 C38 H24 111.3 . . ?
H23 C38 H24 109.2 . . ?
C38 C39 C40 105.4(7) . . ?
C38 C39 H25 110.7 . . ?
C40 C39 H25 110.7 . . ?
C38 C39 H26 110.7 . . ?
C40 C39 H26 110.7 . . ?
H25 C39 H26 108.8 . . ?
O4 C40 C39 106.1(7) . . ?
O4 C40 H27 110.5 . . ?
C39 C40 H27 110.5 . . ?
O4 C40 H28 110.5 . . ?
C39 C40 H28 110.5 . . ?
H27 C40 H28 108.7 . . ?
O5 C41 C42 101.0(13) . . ?
O5 C41 H29 111.6 . . ?
C42 C41 H29 111.6 . . ?
O5 C41 H30 111.6 . . ?
C42 C41 H30 111.6 . . ?
H29 C41 H30 109.4 . . ?
C43 C42 C41 109.5(14) . . ?
C43 C42 H31 109.8 . . ?
C41 C42 H31 109.8 . . ?
C43 C42 H32 109.8 . . ?
C41 C42 H32 109.8 . . ?
H31 C42 H32 108.2 . . ?
C42 C43 C44 111.3(13) . . ?
C42 C43 H33 109.4 . . ?
C44 C43 H33 109.4 . . ?
C42 C43 H34 109.4 . . ?
C44 C43 H34 109.4 . . ?
H33 C43 H34 108.0 . . ?
O5 C44 C43 100.3(11) . . ?
O5 C44 H35 111.7 . . ?
C43 C44 H35 111.7 . . ?
O5 C44 H36 111.7 . . ?
C43 C44 H36 111.7 . . ?
H35 C44 H36 109.5 . . ?
C7 O1 P1 118.8(2) . . ?
C7 O1 K1 124.4(2) . . ?
P1 O1 K1 87.28(10) . . ?
C24 O2 P1 96.8(2) . . ?
C24 O2 K1 127.5(2) . . ?
P1 O2 K1 105.97(13) . . ?
C18 O3 P1 119.3(3) . . ?
C18 O3 K1 131.4(3) . . ?
P1 O3 K1 102.76(12) . . ?
C37 O4 C40 103.5(7) . . ?
C37 O4 K1 122.3(6) . . ?
C40 O4 K1 133.0(5) . . ?
C44 O5 C41 116.9(10) . . ?
C44 O5 K1 120.9(7) . . ?
C41 O5 K1 121.9(9) . . ?
O2 P1 O1 88.99(13) . . ?
O2 P1 O3 84.62(14) . . ?
O1 P1 O3 82.62(13) . . ?
O2 P1 C12 166.60(18) . . ?
O1 P1 C12 97.37(16) . . ?
O3 P1 C12 84.52(17) . . ?
O2 P1 C1 94.11(15) . . ?
O1 P1 C1 85.46(15) . . ?
O3 P1 C1 168.04(16) . . ?
C12 P1 C1 98.13(18) . . ?
O2 P1 C23 76.24(16) . . ?
O1 P1 C23 164.95(17) . . ?
O3 P1 C23 92.97(17) . . ?
C12 P1 C23 96.52(19) . . ?
C1 P1 C23 98.29(19) . . ?
O2 P1 K1 46.17(9) . . ?
O1 P1 K1 62.47(9) . . ?
O3 P1 K1 47.26(10) . . ?
C12 P1 K1 127.52(14) . . ?
C1 P1 K1 125.03(13) . . ?
C23 P1 K1 104.12(14) . . ?
O2 K1 O3 53.14(9) . . ?
O2 K1 O4 105.35(12) . . ?
O3 K1 O4 157.65(13) . . ?
O2 K1 O5 171.9(2) . . ?
O3 K1 O5 120.38(16) . . ?
O4 K1 O5 81.57(18) . . ?
O2 K1 F17 106.13(9) . . ?
O3 K1 F17 55.05(9) . . ?
O4 K1 F17 147.29(12) . . ?
O5 K1 F17 66.44(17) . . ?
O2 K1 F10 97.89(9) . . ?
O3 K1 F10 98.33(10) . . ?
O4 K1 F10 90.15(14) . . ?
O5 K1 F10 77.7(2) . . ?
F17 K1 F10 77.00(11) . . ?
O2 K1 F13 84.11(12) . . ?
O3 K1 F13 55.27(11) . . ?
O4 K1 F13 123.16(15) . . ?
O5 K1 F13 95.65(19) . . ?
F17 K1 F13 69.05(12) . . ?
F10 K1 F13 145.05(12) . . ?
O2 K1 O1 49.28(8) . . ?
O3 K1 O1 47.42(8) . . ?
O4 K1 O1 126.24(12) . . ?
O5 K1 O1 123.2(2) . . ?
F17 K1 O1 71.11(9) . . ?
F10 K1 O1 57.12(8) . . ?
F13 K1 O1 102.63(11) . . ?
O2 K1 F7 53.04(8) . . ?
O3 K1 F7 91.51(8) . . ?
O4 K1 F7 76.67(11) . . ?
O5 K1 F7 126.37(18) . . ?
F17 K1 F7 116.57(10) . . ?
F10 K1 F7 54.32(8) . . ?
F13 K1 F7 137.09(11) . . ?
O1 K1 F7 49.82(7) . . ?
O2 K1 C36 55.82(10) . . ?
O3 K1 C36 87.59(12) . . ?
O4 K1 C36 73.17(15) . . ?
O5 K1 C36 131.4(2) . . ?
F17 K1 C36 133.71(13) . . ?
F10 K1 C36 141.23(12) . . ?
F13 K1 C36 67.01(14) . . ?
O1 K1 C36 105.08(10) . . ?
F7 K1 C36 87.41(11) . . ?
O2 K1 P1 27.86(6) . . ?
O3 K1 P1 29.99(6) . . ?
O4 K1 P1 131.27(10) . . ?
O5 K1 P1 144.20(18) . . ?
F17 K1 P1 78.68(7) . . ?
F10 K1 P1 87.20(7) . . ?
F13 K1 P1 78.47(10) . . ?
O1 K1 P1 30.25(5) . . ?
F7 K1 P1 62.66(5) . . ?
C36 K1 P1 79.06(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.2(6) . . . . ?
P1 C1 C2 C3 177.8(3) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C2 C3 C4 C5 2.3(8) . . . . ?
C3 C4 C5 C6 -1.5(8) . . . . ?
C2 C1 C6 C5 2.0(6) . . . . ?
P1 C1 C6 C5 -177.2(4) . . . . ?
C2 C1 C6 C7 -176.8(4) . . . . ?
P1 C1 C6 C7 4.0(4) . . . . ?
C4 C5 C6 C1 -0.7(7) . . . . ?
C4 C5 C6 C7 178.0(4) . . . . ?
C1 C6 C7 O1 0.0(5) . . . . ?
C5 C6 C7 O1 -178.8(4) . . . . ?
C1 C6 C7 C8 120.7(4) . . . . ?
C5 C6 C7 C8 -58.0(6) . . . . ?
C1 C6 C7 C10 -118.4(4) . . . . ?
C5 C6 C7 C10 62.9(5) . . . . ?
O1 C7 C8 F2 -50.5(4) . . . . ?
C6 C7 C8 F2 -170.9(3) . . . . ?
C10 C7 C8 F2 68.0(4) . . . . ?
O1 C7 C8 F1 -167.8(3) . . . . ?
C6 C7 C8 F1 71.8(4) . . . . ?
C10 C7 C8 F1 -49.3(4) . . . . ?
O1 C7 C8 C9 70.8(5) . . . . ?
C6 C7 C8 C9 -49.7(5) . . . . ?
C10 C7 C8 C9 -170.7(4) . . . . ?
F2 C8 C9 F3 179.1(4) . . . . ?
F1 C8 C9 F3 -67.7(5) . . . . ?
C7 C8 C9 F3 55.5(6) . . . . ?
F2 C8 C9 F5 55.4(5) . . . . ?
F1 C8 C9 F5 168.6(4) . . . . ?
C7 C8 C9 F5 -68.2(5) . . . . ?
F2 C8 C9 F4 -61.9(5) . . . . ?
F1 C8 C9 F4 51.3(5) . . . . ?
C7 C8 C9 F4 174.5(4) . . . . ?
K1 F7 C10 F6 -166.7(2) . . . . ?
K1 F7 C10 C11 -55.9(3) . . . . ?
K1 F7 C10 C7 73.3(3) . . . . ?
O1 C7 C10 F7 -53.1(4) . . . . ?
C6 C7 C10 F7 65.2(4) . . . . ?
C8 C7 C10 F7 -172.0(3) . . . . ?
O1 C7 C10 F6 -170.2(3) . . . . ?
C6 C7 C10 F6 -51.9(5) . . . . ?
C8 C7 C10 F6 70.9(4) . . . . ?
O1 C7 C10 C11 65.9(5) . . . . ?
C6 C7 C10 C11 -175.8(4) . . . . ?
C8 C7 C10 C11 -53.0(5) . . . . ?
K1 F10 C11 F8 -171.5(3) . . . . ?
K1 F10 C11 F9 71.7(4) . . . . ?
K1 F10 C11 C10 -46.6(5) . . . . ?
F7 C10 C11 F8 -166.1(4) . . . . ?
F6 C10 C11 F8 -53.5(5) . . . . ?
C7 C10 C11 F8 73.6(5) . . . . ?
F7 C10 C11 F10 70.9(5) . . . . ?
F6 C10 C11 F10 -176.5(4) . . . . ?
C7 C10 C11 F10 -49.4(6) . . . . ?
F7 C10 C11 F9 -47.5(5) . . . . ?
F6 C10 C11 F9 65.1(5) . . . . ?
C7 C10 C11 F9 -167.8(4) . . . . ?
C17 C12 C13 C14 -1.7(7) . . . . ?
P1 C12 C13 C14 -172.7(4) . . . . ?
C12 C13 C14 C15 2.0(8) . . . . ?
C13 C14 C15 C16 -0.8(9) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
C15 C16 C17 C12 1.0(8) . . . . ?
C15 C16 C17 C18 -179.0(5) . . . . ?
C13 C12 C17 C16 0.2(7) . . . . ?
P1 C12 C17 C16 172.2(4) . . . . ?
C13 C12 C17 C18 -179.8(4) . . . . ?
P1 C12 C17 C18 -7.8(5) . . . . ?
C16 C17 C18 O3 -171.0(5) . . . . ?
C12 C17 C18 O3 9.0(5) . . . . ?
C16 C17 C18 C19 -55.5(7) . . . . ?
C12 C17 C18 C19 124.5(4) . . . . ?
C16 C17 C18 C21 72.1(6) . . . . ?
C12 C17 C18 C21 -107.9(4) . . . . ?
O3 C18 C19 F12 70.0(5) . . . . ?
C17 C18 C19 F12 -47.0(6) . . . . ?
C21 C18 C19 F12 -172.8(4) . . . . ?
O3 C18 C19 F11 -174.3(4) . . . . ?
C17 C18 C19 F11 68.7(5) . . . . ?
C21 C18 C19 F11 -57.2(6) . . . . ?
O3 C18 C19 C20 -50.7(6) . . . . ?
C17 C18 C19 C20 -167.7(5) . . . . ?
C21 C18 C19 C20 66.5(6) . . . . ?
K1 F13 C20 F15 59.4(6) . . . . ?
K1 F13 C20 F14 172.7(5) . . . . ?
K1 F13 C20 C19 -66.3(8) . . . . ?
F12 C19 C20 F15 167.6(5) . . . . ?
F11 C19 C20 F15 54.9(7) . . . . ?
C18 C19 C20 F15 -70.6(7) . . . . ?
F12 C19 C20 F13 -69.2(7) . . . . ?
F11 C19 C20 F13 178.1(6) . . . . ?
C18 C19 C20 F13 52.5(8) . . . . ?
F12 C19 C20 F14 50.4(7) . . . . ?
F11 C19 C20 F14 -62.3(7) . . . . ?
C18 C19 C20 F14 172.2(6) . . . . ?
K1 F17 C21 F16 79.3(4) . . . . ?
K1 F17 C21 C22 -170.7(3) . . . . ?
K1 F17 C21 C18 -36.0(5) . . . . ?
O3 C18 C21 F16 -74.5(5) . . . . ?
C17 C18 C21 F16 43.1(5) . . . . ?
C19 C18 C21 F16 169.1(4) . . . . ?
O3 C18 C21 F17 40.1(5) . . . . ?
C17 C18 C21 F17 157.7(4) . . . . ?
C19 C18 C21 F17 -76.3(5) . . . . ?
O3 C18 C21 C22 162.9(5) . . . . ?
C17 C18 C21 C22 -79.4(6) . . . . ?
C19 C18 C21 C22 46.5(7) . . . . ?
F16 C21 C22 F18 -71.8(5) . . . . ?
F17 C21 C22 F18 176.8(4) . . . . ?
C18 C21 C22 F18 52.1(7) . . . . ?
F16 C21 C22 F19 47.4(6) . . . . ?
F17 C21 C22 F19 -64.0(6) . . . . ?
C18 C21 C22 F19 171.3(5) . . . . ?
F16 C21 C22 F20 166.6(4) . . . . ?
F17 C21 C22 F20 55.2(6) . . . . ?
C18 C21 C22 F20 -69.5(7) . . . . ?
P1 C23 C24 O2 -7.2(3) . . . . ?
P1 C23 C24 C25 109.0(3) . . . . ?
P1 C23 C24 C31 -123.7(3) . . . . ?
O2 C24 C25 C26 162.1(4) . . . . ?
C23 C24 C25 C26 53.8(5) . . . . ?
C31 C24 C25 C26 -78.1(5) . . . . ?
O2 C24 C25 C30 -17.7(5) . . . . ?
C23 C24 C25 C30 -126.0(4) . . . . ?
C31 C24 C25 C30 102.2(5) . . . . ?
C30 C25 C26 C27 2.6(7) . . . . ?
C24 C25 C26 C27 -177.2(4) . . . . ?
C25 C26 C27 C28 -2.6(8) . . . . ?
C26 C27 C28 C29 1.6(9) . . . . ?
C27 C28 C29 C30 -0.7(8) . . . . ?
C28 C29 C30 C25 0.8(7) . . . . ?
C26 C25 C30 C29 -1.7(7) . . . . ?
C24 C25 C30 C29 178.1(4) . . . . ?
O2 C24 C31 C36 46.1(5) . . . . ?
C23 C24 C31 C36 155.6(4) . . . . ?
C25 C24 C31 C36 -74.3(5) . . . . ?
O2 C24 C31 C32 -136.5(4) . . . . ?
C23 C24 C31 C32 -27.0(6) . . . . ?
C25 C24 C31 C32 103.1(5) . . . . ?
C36 C31 C32 C33 -1.2(8) . . . . ?
C24 C31 C32 C33 -178.6(5) . . . . ?
C31 C32 C33 C34 -0.9(10) . . . . ?
C32 C33 C34 C35 2.5(11) . . . . ?
C33 C34 C35 C36 -2.0(11) . . . . ?
C34 C35 C36 C31 -0.2(9) . . . . ?
C34 C35 C36 K1 -108.8(6) . . . . ?
C32 C31 C36 C35 1.7(8) . . . . ?
C24 C31 C36 C35 179.2(5) . . . . ?
C32 C31 C36 K1 120.9(4) . . . . ?
C24 C31 C36 K1 -61.6(4) . . . . ?
O4 C37 C38 C39 24.3(10) . . . . ?
C37 C38 C39 C40 -0.9(10) . . . . ?
C38 C39 C40 O4 -22.5(9) . . . . ?
O5 C41 C42 C43 0.0(18) . . . . ?
C41 C42 C43 C44 5.8(19) . . . . ?
C42 C43 C44 O5 -9.0(16) . . . . ?
C6 C7 O1 P1 -4.3(4) . . . . ?
C8 C7 O1 P1 -126.8(3) . . . . ?
C10 C7 O1 P1 114.4(3) . . . . ?
C6 C7 O1 K1 -112.4(3) . . . . ?
C8 C7 O1 K1 125.0(3) . . . . ?
C10 C7 O1 K1 6.3(4) . . . . ?
C23 C24 O2 P1 7.9(3) . . . . ?
C25 C24 O2 P1 -111.0(3) . . . . ?
C31 C24 O2 P1 130.1(3) . . . . ?
C23 C24 O2 K1 -108.3(3) . . . . ?
C25 C24 O2 K1 132.8(3) . . . . ?
C31 C24 O2 K1 14.0(4) . . . . ?
C17 C18 O3 P1 -6.8(5) . . . . ?
C19 C18 O3 P1 -125.8(4) . . . . ?
C21 C18 O3 P1 112.5(4) . . . . ?
C17 C18 O3 K1 -153.2(3) . . . . ?
C19 C18 O3 K1 87.9(4) . . . . ?
C21 C18 O3 K1 -33.9(5) . . . . ?
C38 C37 O4 C40 -38.9(10) . . . . ?
C38 C37 O4 K1 152.4(5) . . . . ?
C39 C40 O4 C37 38.0(9) . . . . ?
C39 C40 O4 K1 -155.2(5) . . . . ?
C43 C44 O5 C41 9.6(16) . . . . ?
C43 C44 O5 K1 -176.6(7) . . . . ?
C42 C41 O5 C44 -6.5(18) . . . . ?
C42 C41 O5 K1 179.7(8) . . . . ?
C24 O2 P1 O1 176.4(2) . . . . ?
K1 O2 P1 O1 -51.40(13) . . . . ?
C24 O2 P1 O3 -100.9(2) . . . . ?
K1 O2 P1 O3 31.28(13) . . . . ?
C24 O2 P1 C12 -64.9(8) . . . . ?
K1 O2 P1 C12 67.3(7) . . . . ?
C24 O2 P1 C1 91.0(2) . . . . ?
K1 O2 P1 C1 -136.78(15) . . . . ?
C24 O2 P1 C23 -6.5(2) . . . . ?
K1 O2 P1 C23 125.68(17) . . . . ?
C24 O2 P1 K1 -132.2(2) . . . . ?
C7 O1 P1 O2 -88.8(3) . . . . ?
K1 O1 P1 O2 39.48(11) . . . . ?
C7 O1 P1 O3 -173.5(3) . . . . ?
K1 O1 P1 O3 -45.23(11) . . . . ?
C7 O1 P1 C12 103.1(3) . . . . ?
K1 O1 P1 C12 -128.69(15) . . . . ?
C7 O1 P1 C1 5.4(3) . . . . ?
K1 O1 P1 C1 133.68(13) . . . . ?
C7 O1 P1 C23 -99.8(7) . . . . ?
K1 O1 P1 C23 28.5(6) . . . . ?
C7 O1 P1 K1 -128.2(3) . . . . ?
C18 O3 P1 O2 174.5(3) . . . . ?
K1 O3 P1 O2 -30.67(13) . . . . ?
C18 O3 P1 O1 -95.8(3) . . . . ?
K1 O3 P1 O1 59.01(13) . . . . ?
C18 O3 P1 C12 2.4(3) . . . . ?
K1 O3 P1 C12 157.20(16) . . . . ?
C18 O3 P1 C1 -101.0(8) . . . . ?
K1 O3 P1 C1 53.8(8) . . . . ?
C18 O3 P1 C23 98.7(3) . . . . ?
K1 O3 P1 C23 -106.53(16) . . . . ?
C18 O3 P1 K1 -154.8(3) . . . . ?
C13 C12 P1 O2 138.7(6) . . . . ?
C17 C12 P1 O2 -32.6(9) . . . . ?
C13 C12 P1 O1 -103.5(4) . . . . ?
C17 C12 P1 O1 85.2(3) . . . . ?
C13 C12 P1 O3 174.7(4) . . . . ?
C17 C12 P1 O3 3.4(3) . . . . ?
C13 C12 P1 C1 -17.1(4) . . . . ?
C17 C12 P1 C1 171.6(3) . . . . ?
C13 C12 P1 C23 82.3(4) . . . . ?
C17 C12 P1 C23 -89.0(3) . . . . ?
C13 C12 P1 K1 -164.3(3) . . . . ?
C17 C12 P1 K1 24.4(4) . . . . ?
C6 C1 P1 O2 83.5(3) . . . . ?
C2 C1 P1 O2 -95.6(4) . . . . ?
C6 C1 P1 O1 -5.2(3) . . . . ?
C2 C1 P1 O1 175.8(4) . . . . ?
C6 C1 P1 O3 0.0(10) . . . . ?
C2 C1 P1 O3 -179(80) . . . . ?
C6 C1 P1 C12 -102.0(3) . . . . ?
C2 C1 P1 C12 79.0(4) . . . . ?
C6 C1 P1 C23 160.1(3) . . . . ?
C2 C1 P1 C23 -18.9(4) . . . . ?
C6 C1 P1 K1 46.4(3) . . . . ?
C2 C1 P1 K1 -132.7(3) . . . . ?
C24 C23 P1 O2 6.2(2) . . . . ?
C24 C23 P1 O1 17.5(8) . . . . ?
C24 C23 P1 O3 89.9(2) . . . . ?
C24 C23 P1 C12 174.7(2) . . . . ?
C24 C23 P1 C1 -86.1(2) . . . . ?
C24 C23 P1 K1 43.3(2) . . . . ?
C24 O2 K1 O3 85.9(3) . . . . ?
P1 O2 K1 O3 -26.08(12) . . . . ?
C24 O2 K1 O4 -87.2(3) . . . . ?
P1 O2 K1 O4 160.78(16) . . . . ?
C24 O2 K1 O5 124.3(13) . . . . ?
P1 O2 K1 O5 12.4(13) . . . . ?
C24 O2 K1 F17 101.7(3) . . . . ?
P1 O2 K1 F17 -10.24(16) . . . . ?
C24 O2 K1 F10 -179.6(3) . . . . ?
P1 O2 K1 F10 68.44(14) . . . . ?
C24 O2 K1 F13 35.6(3) . . . . ?
P1 O2 K1 F13 -76.41(14) . . . . ?
C24 O2 K1 O1 147.8(3) . . . . ?
P1 O2 K1 O1 35.85(10) . . . . ?
C24 O2 K1 F7 -146.8(3) . . . . ?
P1 O2 K1 F7 101.17(14) . . . . ?
C24 O2 K1 C36 -30.6(3) . . . . ?
P1 O2 K1 C36 -142.55(19) . . . . ?
C24 O2 K1 P1 112.0(3) . . . . ?
C18 O3 K1 O2 174.6(4) . . . . ?
P1 O3 K1 O2 24.28(11) . . . . ?
C18 O3 K1 O4 -167.7(4) . . . . ?
P1 O3 K1 O4 41.9(4) . . . . ?
C18 O3 K1 O5 0.4(4) . . . . ?
P1 O3 K1 O5 -149.9(3) . . . . ?
C18 O3 K1 F17 13.3(3) . . . . ?
P1 O3 K1 F17 -137.06(18) . . . . ?
C18 O3 K1 F10 81.0(4) . . . . ?
P1 O3 K1 F10 -69.37(14) . . . . ?
C18 O3 K1 F13 -74.1(4) . . . . ?
P1 O3 K1 F13 135.60(18) . . . . ?
C18 O3 K1 O1 109.3(4) . . . . ?
P1 O3 K1 O1 -40.98(10) . . . . ?
C18 O3 K1 F7 135.1(3) . . . . ?
P1 O3 K1 F7 -15.23(13) . . . . ?
C18 O3 K1 C36 -137.6(4) . . . . ?
P1 O3 K1 C36 72.12(15) . . . . ?
C18 O3 K1 P1 150.3(4) . . . . ?
C37 O4 K1 O2 158.8(7) . . . . ?
C40 O4 K1 O2 -6.0(7) . . . . ?
C37 O4 K1 O3 144.2(6) . . . . ?
C40 O4 K1 O3 -20.6(9) . . . . ?
C37 O4 K1 O5 -25.5(7) . . . . ?
C40 O4 K1 O5 169.7(7) . . . . ?
C37 O4 K1 F17 -37.3(8) . . . . ?
C40 O4 K1 F17 157.8(6) . . . . ?
C37 O4 K1 F10 -103.0(7) . . . . ?
C40 O4 K1 F10 92.2(7) . . . . ?
C37 O4 K1 F13 65.8(7) . . . . ?
C40 O4 K1 F13 -99.0(7) . . . . ?
C37 O4 K1 O1 -150.8(7) . . . . ?
C40 O4 K1 O1 44.3(7) . . . . ?
C37 O4 K1 F7 -156.1(7) . . . . ?
C40 O4 K1 F7 39.1(7) . . . . ?
C37 O4 K1 C36 112.6(7) . . . . ?
C40 O4 K1 C36 -52.3(7) . . . . ?
C37 O4 K1 P1 170.6(6) . . . . ?
C40 O4 K1 P1 5.8(7) . . . . ?
C44 O5 K1 O2 80.8(14) . . . . ?
C41 O5 K1 O2 -105.7(17) . . . . ?
C44 O5 K1 O3 116.0(8) . . . . ?
C41 O5 K1 O3 -70.5(11) . . . . ?
C44 O5 K1 O4 -68.6(9) . . . . ?
C41 O5 K1 O4 105.0(10) . . . . ?
C44 O5 K1 F17 104.5(9) . . . . ?
C41 O5 K1 F17 -81.9(10) . . . . ?
C44 O5 K1 F10 23.5(9) . . . . ?
C41 O5 K1 F10 -163.0(10) . . . . ?
C44 O5 K1 F13 168.7(9) . . . . ?
C41 O5 K1 F13 -17.7(10) . . . . ?
C44 O5 K1 O1 59.6(9) . . . . ?
C41 O5 K1 O1 -126.9(10) . . . . ?
C44 O5 K1 F7 -2.0(10) . . . . ?
C41 O5 K1 F7 171.5(10) . . . . ?
C44 O5 K1 C36 -127.1(9) . . . . ?
C41 O5 K1 C36 46.4(11) . . . . ?
C44 O5 K1 P1 90.6(8) . . . . ?
C41 O5 K1 P1 -95.9(11) . . . . ?
C21 F17 K1 O2 0.4(4) . . . . ?
C21 F17 K1 O3 15.9(3) . . . . ?
C21 F17 K1 O4 -163.4(4) . . . . ?
C21 F17 K1 O5 -176.2(4) . . . . ?
C21 F17 K1 F10 -94.1(4) . . . . ?
C21 F17 K1 F13 77.4(4) . . . . ?
C21 F17 K1 O1 -34.8(4) . . . . ?
C21 F17 K1 F7 -55.8(4) . . . . ?
C21 F17 K1 C36 58.3(4) . . . . ?
C21 F17 K1 P1 -4.4(4) . . . . ?
C11 F10 K1 O2 44.3(3) . . . . ?
C11 F10 K1 O3 98.0(3) . . . . ?
C11 F10 K1 O4 -61.2(3) . . . . ?
C11 F10 K1 O5 -142.6(4) . . . . ?
C11 F10 K1 F17 149.1(3) . . . . ?
C11 F10 K1 F13 135.3(3) . . . . ?
C11 F10 K1 O1 73.4(3) . . . . ?
C11 F10 K1 F7 12.2(3) . . . . ?
C11 F10 K1 C36 1.4(4) . . . . ?
C11 F10 K1 P1 70.1(3) . . . . ?
C20 F13 K1 O2 105.7(5) . . . . ?
C20 F13 K1 O3 57.2(5) . . . . ?
C20 F13 K1 O4 -149.8(5) . . . . ?
C20 F13 K1 O5 -66.2(6) . . . . ?
C20 F13 K1 F17 -4.1(5) . . . . ?
C20 F13 K1 F10 10.4(6) . . . . ?
C20 F13 K1 O1 59.8(5) . . . . ?
C20 F13 K1 F7 102.9(5) . . . . ?
C20 F13 K1 C36 161.0(6) . . . . ?
C20 F13 K1 P1 78.1(5) . . . . ?
C7 O1 K1 O2 90.6(3) . . . . ?
P1 O1 K1 O2 -32.91(10) . . . . ?
C7 O1 K1 O3 164.1(3) . . . . ?
P1 O1 K1 O3 40.60(11) . . . . ?
C7 O1 K1 O4 12.0(3) . . . . ?
P1 O1 K1 O4 -111.50(16) . . . . ?
C7 O1 K1 O5 -93.2(3) . . . . ?
P1 O1 K1 O5 143.24(19) . . . . ?
C7 O1 K1 F17 -136.4(3) . . . . ?
P1 O1 K1 F17 100.08(12) . . . . ?
C7 O1 K1 F10 -49.9(3) . . . . ?
P1 O1 K1 F10 -173.47(14) . . . . ?
C7 O1 K1 F13 161.3(3) . . . . ?
P1 O1 K1 F13 37.72(13) . . . . ?
C7 O1 K1 F7 18.8(2) . . . . ?
P1 O1 K1 F7 -104.76(12) . . . . ?
C7 O1 K1 C36 92.0(3) . . . . ?
P1 O1 K1 C36 -31.54(15) . . . . ?
C7 O1 K1 P1 123.5(3) . . . . ?
C10 F7 K1 O2 -111.5(3) . . . . ?
C10 F7 K1 O3 -72.0(2) . . . . ?
C10 F7 K1 O4 127.2(3) . . . . ?
C10 F7 K1 O5 58.4(3) . . . . ?
C10 F7 K1 F17 -20.8(3) . . . . ?
C10 F7 K1 F10 27.2(2) . . . . ?
C10 F7 K1 F13 -108.0(3) . . . . ?
C10 F7 K1 O1 -47.2(2) . . . . ?
C10 F7 K1 C36 -159.5(3) . . . . ?
C10 F7 K1 P1 -80.5(2) . . . . ?
C35 C36 K1 O2 168.0(5) . . . . ?
C31 C36 K1 O2 42.1(3) . . . . ?
C35 C36 K1 O3 122.2(5) . . . . ?
C31 C36 K1 O3 -3.7(3) . . . . ?
C35 C36 K1 O4 -69.3(5) . . . . ?
C31 C36 K1 O4 164.8(3) . . . . ?
C35 C36 K1 O5 -7.4(6) . . . . ?
C31 C36 K1 O5 -133.4(3) . . . . ?
C35 C36 K1 F17 88.7(5) . . . . ?
C31 C36 K1 F17 -37.3(4) . . . . ?
C35 C36 K1 F10 -137.4(4) . . . . ?
C31 C36 K1 F10 96.6(3) . . . . ?
C35 C36 K1 F13 69.2(5) . . . . ?
C31 C36 K1 F13 -56.7(3) . . . . ?
C35 C36 K1 O1 166.8(5) . . . . ?
C31 C36 K1 O1 40.8(3) . . . . ?
C35 C36 K1 F7 -146.1(5) . . . . ?
C31 C36 K1 F7 87.9(3) . . . . ?
C35 C36 K1 P1 151.2(5) . . . . ?
C31 C36 K1 P1 25.3(3) . . . . ?
O1 P1 K1 O2 118.22(17) . . . . ?
O3 P1 K1 O2 -135.26(19) . . . . ?
C12 P1 K1 O2 -164.4(2) . . . . ?
C1 P1 K1 O2 56.5(2) . . . . ?
C23 P1 K1 O2 -54.44(19) . . . . ?
O2 P1 K1 O3 135.26(19) . . . . ?
O1 P1 K1 O3 -106.53(17) . . . . ?
C12 P1 K1 O3 -29.1(2) . . . . ?
C1 P1 K1 O3 -168.2(2) . . . . ?
C23 P1 K1 O3 80.81(19) . . . . ?
O2 P1 K1 O4 -25.0(2) . . . . ?
O1 P1 K1 O4 93.23(19) . . . . ?
O3 P1 K1 O4 -160.2(2) . . . . ?
C12 P1 K1 O4 170.7(2) . . . . ?
C1 P1 K1 O4 31.5(2) . . . . ?
C23 P1 K1 O4 -79.4(2) . . . . ?
O2 P1 K1 O5 -177.1(3) . . . . ?
O1 P1 K1 O5 -58.8(3) . . . . ?
O3 P1 K1 O5 47.7(3) . . . . ?
C12 P1 K1 O5 18.6(4) . . . . ?
C1 P1 K1 O5 -120.5(3) . . . . ?
C23 P1 K1 O5 128.5(3) . . . . ?
O2 P1 K1 F17 169.97(16) . . . . ?
O1 P1 K1 F17 -71.81(13) . . . . ?
O3 P1 K1 F17 34.71(15) . . . . ?
C12 P1 K1 F17 5.61(19) . . . . ?
C1 P1 K1 F17 -133.51(18) . . . . ?
C23 P1 K1 F17 115.53(16) . . . . ?
O2 P1 K1 F10 -112.73(15) . . . . ?
O1 P1 K1 F10 5.49(12) . . . . ?
O3 P1 K1 F10 112.01(15) . . . . ?
C12 P1 K1 F10 82.91(19) . . . . ?
C1 P1 K1 F10 -56.21(17) . . . . ?
C23 P1 K1 F10 -167.17(15) . . . . ?
O2 P1 K1 F13 99.32(16) . . . . ?
O1 P1 K1 F13 -142.46(13) . . . . ?
O3 P1 K1 F13 -35.93(16) . . . . ?
C12 P1 K1 F13 -65.04(19) . . . . ?
C1 P1 K1 F13 155.85(18) . . . . ?
C23 P1 K1 F13 44.88(16) . . . . ?
O2 P1 K1 O1 -118.22(17) . . . . ?
O3 P1 K1 O1 106.53(17) . . . . ?
C12 P1 K1 O1 77.4(2) . . . . ?
C1 P1 K1 O1 -61.69(18) . . . . ?
C23 P1 K1 O1 -172.66(17) . . . . ?
O2 P1 K1 F7 -61.94(14) . . . . ?
O1 P1 K1 F7 56.28(11) . . . . ?
O3 P1 K1 F7 162.81(15) . . . . ?
C12 P1 K1 F7 133.70(18) . . . . ?
C1 P1 K1 F7 -5.41(16) . . . . ?
C23 P1 K1 F7 -116.38(15) . . . . ?
O2 P1 K1 C36 30.82(16) . . . . ?
O1 P1 K1 C36 149.04(14) . . . . ?
O3 P1 K1 C36 -104.43(17) . . . . ?
C12 P1 K1 C36 -133.5(2) . . . . ?
C1 P1 K1 C36 87.35(19) . . . . ?
C23 P1 K1 C36 -23.62(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.104
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_exp124
_database_code_depnum_ccdc_archive 'CCDC 1856678'
loop_
_audit_author_name
_audit_author_address
chemistry
;Hiroshima University
Japan
;
_audit_update_record             
;
2018-07-19 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H68 F12 K O12 P'
_chemical_formula_weight         1231.17

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'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   15.552(3)
_cell_length_b                   13.580(3)
_cell_length_c                   28.022(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.733(3)
_cell_angle_gamma                90.00
_cell_volume                     5889(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    8456
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.44

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7812
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_process_details   
;
 SADABS (Sheldrick, 1997)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29776
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         27.55
_reflns_number_total             12833
_reflns_number_gt                6434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0777P)²+11.5806P] 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         12833
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_ref         0.2411
_refine_ls_wR_factor_gt          0.1976
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002

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 0.1974(2) 0.5986(2) 0.18349(13) 0.0694(9) Uani 1 1 d . . .
F2 F 0.3289(2) 0.6418(2) 0.20182(13) 0.0740(10) Uani 1 1 d . . .
F3 F 0.2639(2) 0.5512(2) 0.24943(12) 0.0626(8) Uani 1 1 d . . .
F4 F 0.2549(2) 0.5313(3) 0.10211(12) 0.0838(11) Uani 1 1 d . . .
F5 F 0.3501(2) 0.4176(2) 0.10612(11) 0.0683(9) Uani 1 1 d . . .
F6 F 0.3870(2) 0.5641(2) 0.12601(12) 0.0762(10) Uani 1 1 d . . .
F7 F 0.37166(19) 0.0874(2) 0.31802(11) 0.0616(8) Uani 1 1 d . . .
F8 F 0.34986(19) 0.2393(2) 0.33290(10) 0.0587(8) Uani 1 1 d . . .
F9 F 0.2772(2) 0.1283(3) 0.36513(11) 0.0763(10) Uani 1 1 d . . .
F10 F 0.2431(2) -0.01221(19) 0.26704(12) 0.0642(9) Uani 1 1 d . . .
F11 F 0.1291(2) 0.0658(2) 0.23979(14) 0.0719(10) Uani 1 1 d . . .
F12 F 0.1529(2) 0.0369(2) 0.31471(13) 0.0814(11) Uani 1 1 d . . .
C1 C 0.3680(3) 0.3357(3) 0.22578(17) 0.0377(11) Uani 1 1 d . . .
C2 C 0.4367(3) 0.2855(4) 0.24893(18) 0.0463(12) Uani 1 1 d . . .
H2 H 0.4290 0.2193 0.2587 0.056 Uiso 1 1 calc R . .
C3 C 0.5167(3) 0.3296(4) 0.2582(2) 0.0566(15) Uani 1 1 d . . .
H3 H 0.5633 0.2937 0.2744 0.068 Uiso 1 1 calc R . .
C4 C 0.5294(3) 0.4262(4) 0.2441(2) 0.0551(14) Uani 1 1 d . . .
H4 H 0.5838 0.4573 0.2516 0.066 Uiso 1 1 calc R . .
C5 C 0.4624(3) 0.4764(4) 0.21926(19) 0.0506(13) Uani 1 1 d . . .
H5 H 0.4704 0.5420 0.2088 0.061 Uiso 1 1 calc R . .
C6 C 0.3831(3) 0.4302(3) 0.20969(17) 0.0400(11) Uani 1 1 d . . .
C7 C 0.3049(3) 0.4716(3) 0.17982(18) 0.0432(12) Uani 1 1 d . . .
C8 C 0.2735(3) 0.5666(4) 0.2036(2) 0.0500(13) Uani 1 1 d . . .
C9 C 0.3250(3) 0.4964(4) 0.1286(2) 0.0530(14) Uani 1 1 d . . .
C10 C 0.1884(3) 0.3199(3) 0.25379(17) 0.0362(11) Uani 1 1 d . . .
C11 C 0.1308(3) 0.3984(3) 0.25374(19) 0.0437(12) Uani 1 1 d . . .
H11 H 0.1319 0.4485 0.2301 0.052 Uiso 1 1 calc R . .
C12 C 0.0716(3) 0.4048(4) 0.2878(2) 0.0501(13) Uani 1 1 d . . .
H12 H 0.0328 0.4590 0.2871 0.060 Uiso 1 1 calc R . .
C13 C 0.0688(3) 0.3337(4) 0.3223(2) 0.0579(15) Uani 1 1 d . . .
H13 H 0.0292 0.3395 0.3459 0.069 Uiso 1 1 calc R . .
C14 C 0.1236(3) 0.2536(4) 0.32278(19) 0.0496(13) Uani 1 1 d . . .
H14 H 0.1218 0.2036 0.3464 0.060 Uiso 1 1 calc R . .
C15 C 0.1814(3) 0.2473(3) 0.28813(17) 0.0388(11) Uani 1 1 d . . .
C16 C 0.2406(3) 0.1602(3) 0.28140(17) 0.0397(11) Uani 1 1 d . . .
C17 C 0.3103(3) 0.1538(4) 0.32423(18) 0.0484(13) Uani 1 1 d . . .
C18 C 0.1914(4) 0.0627(4) 0.2758(2) 0.0523(14) Uani 1 1 d . . .
C19 C 0.1655(3) 0.2364(3) 0.16590(16) 0.0409(11) Uani 1 1 d . . .
H19 H 0.1305 0.1877 0.1818 0.049 Uiso 1 1 calc R . .
H19A H 0.1283 0.2884 0.1500 0.049 Uiso 1 1 calc R . .
C20 C 0.2271(3) 0.1900(3) 0.13330(17) 0.0403(11) Uani 1 1 d . . .
C21 C 0.2196(3) 0.2247(3) 0.08147(17) 0.0411(11) Uani 1 1 d . . .
C22 C 0.2914(3) 0.2263(4) 0.05644(19) 0.0563(14) Uani 1 1 d . . .
H22 H 0.3453 0.2051 0.0719 0.068 Uiso 1 1 calc R . .
C23 C 0.2870(4) 0.2579(4) 0.0095(2) 0.0637(16) Uani 1 1 d . . .
H23 H 0.3377 0.2597 -0.0068 0.076 Uiso 1 1 calc R . .
C24 C 0.2101(4) 0.2864(4) -0.0133(2) 0.0614(15) Uani 1 1 d . . .
H24 H 0.2070 0.3078 -0.0458 0.074 Uiso 1 1 calc R . .
C25 C 0.1369(4) 0.2847(4) 0.0101(2) 0.0622(15) Uani 1 1 d . . .
H25 H 0.0829 0.3045 -0.0060 0.075 Uiso 1 1 calc R . .
C26 C 0.1423(3) 0.2537(4) 0.0575(2) 0.0546(14) Uani 1 1 d . . .
H26 H 0.0915 0.2526 0.0737 0.066 Uiso 1 1 calc R . .
C27 C 0.2212(3) 0.0767(3) 0.13405(17) 0.0414(12) Uani 1 1 d . . .
C28 C 0.1464(4) 0.0311(4) 0.1156(2) 0.0586(15) Uani 1 1 d . . .
H28 H 0.0994 0.0694 0.1015 0.070 Uiso 1 1 calc R . .
C29 C 0.1389(4) -0.0717(5) 0.1175(2) 0.0709(18) Uani 1 1 d . . .
H29 H 0.0871 -0.1031 0.1047 0.085 Uiso 1 1 calc R . .
C30 C 0.2068(6) -0.1266(4) 0.1379(2) 0.077(2) Uani 1 1 d . . .
H30 H 0.2023 -0.1963 0.1391 0.092 Uiso 1 1 calc R . .
C31 C 0.2796(5) -0.0816(4) 0.1564(2) 0.0777(19) Uani 1 1 d . . .
H31 H 0.3261 -0.1198 0.1711 0.093 Uiso 1 1 calc R . .
C32 C 0.2875(4) 0.0191(4) 0.1542(2) 0.0619(15) Uani 1 1 d . . .
H32 H 0.3399 0.0494 0.1669 0.074 Uiso 1 1 calc R . .
C33 C -0.1820(4) 0.3185(5) -0.0167(2) 0.081(2) Uani 1 1 d . . .
H33 H -0.1508 0.3765 -0.0277 0.097 Uiso 1 1 calc R . .
H33A H -0.2234 0.2960 -0.0437 0.097 Uiso 1 1 calc R . .
C34 C -0.1201(4) 0.2397(5) -0.0031(2) 0.079(2) Uani 1 1 d . . .
H34 H -0.0857 0.2257 -0.0302 0.094 Uiso 1 1 calc R . .
H34A H -0.0800 0.2615 0.0246 0.094 Uiso 1 1 calc R . .
C35 C -0.1104(5) 0.0725(6) 0.0215(3) 0.094(2) Uani 1 1 d . . .
H35 H -0.0685 0.0900 0.0492 0.113 Uiso 1 1 calc R . .
H35A H -0.0774 0.0557 -0.0058 0.113 Uiso 1 1 calc R . .
C36 C -0.1607(5) -0.0126(5) 0.0338(3) 0.094(2) Uani 1 1 d . . .
H36 H -0.2026 -0.0303 0.0062 0.113 Uiso 1 1 calc R . .
H36A H -0.1217 -0.0695 0.0409 0.113 Uiso 1 1 calc R . .
C37 C -0.2538(5) -0.0678(5) 0.0906(3) 0.098(2) Uani 1 1 d . . .
H37 H -0.2155 -0.1246 0.0992 0.117 Uiso 1 1 calc R . .
H37A H -0.2977 -0.0888 0.0646 0.117 Uiso 1 1 calc R . .
C38 C -0.2969(6) -0.0382(5) 0.1326(3) 0.106(3) Uani 1 1 d . . .
H38 H -0.3239 -0.0966 0.1461 0.127 Uiso 1 1 calc R . .
H38A H -0.2537 -0.0112 0.1575 0.127 Uiso 1 1 calc R . .
C39 C -0.4104(6) 0.0601(6) 0.1565(3) 0.095(2) Uani 1 1 d . . .
H39 H -0.3718 0.0822 0.1847 0.114 Uiso 1 1 calc R . .
H39A H -0.4432 0.0022 0.1662 0.114 Uiso 1 1 calc R . .
C40 C -0.4695(5) 0.1377(6) 0.1414(3) 0.090(2) Uani 1 1 d . . .
H40 H -0.5078 0.1157 0.1131 0.108 Uiso 1 1 calc R . .
H40A H -0.5060 0.1529 0.1675 0.108 Uiso 1 1 calc R . .
C41 C -0.4750(4) 0.3056(5) 0.1198(3) 0.083(2) Uani 1 1 d . . .
H41 H -0.5072 0.3206 0.1477 0.100 Uiso 1 1 calc R . .
H41A H -0.5176 0.2923 0.0919 0.100 Uiso 1 1 calc R . .
C42 C -0.4216(4) 0.3905(5) 0.1095(3) 0.079(2) Uani 1 1 d . . .
H42 H -0.4585 0.4496 0.1041 0.095 Uiso 1 1 calc R . .
H42A H -0.3786 0.4034 0.1373 0.095 Uiso 1 1 calc R . .
C43 C -0.3281(4) 0.4493(4) 0.0548(3) 0.0776(19) Uani 1 1 d . . .
H43 H -0.2837 0.4655 0.0814 0.093 Uiso 1 1 calc R . .
H43A H -0.3649 0.5081 0.0481 0.093 Uiso 1 1 calc R . .
C44 C -0.2857(4) 0.4241(5) 0.0120(2) 0.0779(19) Uani 1 1 d . . .
H44 H -0.3299 0.4053 -0.0143 0.093 Uiso 1 1 calc R . .
H44A H -0.2544 0.4824 0.0015 0.093 Uiso 1 1 calc R . .
C45 C -0.0894(4) 0.1766(5) 0.1625(3) 0.084(2) Uani 1 1 d . . .
H45 H -0.0429 0.2056 0.1453 0.101 Uiso 1 1 calc R . .
H45A H -0.0911 0.1048 0.1565 0.101 Uiso 1 1 calc R . .
C46 C -0.0732(4) 0.1966(5) 0.2148(2) 0.0758(18) Uani 1 1 d . . .
H46 H -0.0915 0.1402 0.2337 0.091 Uiso 1 1 calc R . .
H46A H -0.0111 0.2098 0.2241 0.091 Uiso 1 1 calc R . .
C47 C -0.1259(5) 0.2845(5) 0.2221(3) 0.090(2) Uani 1 1 d . . .
H47 H -0.1489 0.2823 0.2538 0.108 Uiso 1 1 calc R . .
H47A H -0.0914 0.3454 0.2201 0.108 Uiso 1 1 calc R . .
C48 C -0.1958(5) 0.2808(6) 0.1835(3) 0.108(3) Uani 1 1 d . . .
H48 H -0.2487 0.2537 0.1955 0.130 Uiso 1 1 calc R . .
H48A H -0.2087 0.3477 0.1708 0.130 Uiso 1 1 calc R . .
C49 C 0.4846(7) 0.6683(12) 0.5106(4) 0.199(7) Uani 1 1 d . . .
H49 H 0.4943 0.7183 0.4860 0.239 Uiso 1 1 calc R . .
H49A H 0.5239 0.6120 0.5070 0.239 Uiso 1 1 calc R . .
C50 C 0.4994(7) 0.7095(11) 0.5578(4) 0.183(6) Uani 1 1 d . . .
H50 H 0.5577 0.6916 0.5726 0.219 Uiso 1 1 calc R . .
H50A H 0.4952 0.7822 0.5562 0.219 Uiso 1 1 calc R . .
C51 C 0.4369(7) 0.6719(10) 0.5845(4) 0.167(5) Uani 1 1 d . . .
H51 H 0.4004 0.7253 0.5956 0.201 Uiso 1 1 calc R . .
H51A H 0.4638 0.6356 0.6128 0.201 Uiso 1 1 calc R . .
C52 C 0.3838(6) 0.6030(8) 0.5507(4) 0.133(3) Uani 1 1 d . . .
H52 H 0.4033 0.5339 0.5553 0.160 Uiso 1 1 calc R . .
H52A H 0.3216 0.6072 0.5552 0.160 Uiso 1 1 calc R . .
C53 C -0.0734(8) 0.5215(8) 0.0695(5) 0.184(6) Uani 1 1 d . . .
H53 H -0.1307 0.5246 0.0820 0.221 Uiso 1 1 calc R . .
H53A H -0.0821 0.5102 0.0345 0.221 Uiso 1 1 calc R . .
C54 C -0.0243(6) 0.4462(6) 0.0918(4) 0.124(3) Uani 1 1 d . . .
H54 H 0.0095 0.4122 0.0686 0.149 Uiso 1 1 calc R . .
H54A H -0.0618 0.3974 0.1059 0.149 Uiso 1 1 calc R . .
C55 C 0.0317(5) 0.4934(7) 0.1284(3) 0.115(3) Uani 1 1 d . . .
H55 H 0.0903 0.4643 0.1302 0.138 Uiso 1 1 calc R . .
H55A H 0.0090 0.4859 0.1600 0.138 Uiso 1 1 calc R . .
C56 C 0.0341(5) 0.5987(5) 0.1147(3) 0.088(2) Uani 1 1 d . . .
H56 H 0.0239 0.6412 0.1423 0.106 Uiso 1 1 calc R . .
H56A H 0.0911 0.6157 0.1040 0.106 Uiso 1 1 calc R . .
O1 O 0.23859(19) 0.4031(2) 0.17607(11) 0.0427(8) Uani 1 1 d . . .
O2 O 0.28020(18) 0.1744(2) 0.23960(11) 0.0377(7) Uani 1 1 d . . .
O3 O 0.30477(19) 0.2267(2) 0.15862(11) 0.0440(8) Uani 1 1 d . . .
O4 O -0.2270(3) 0.3453(3) 0.02155(14) 0.0671(11) Uani 1 1 d . . .
O5 O -0.1632(3) 0.1524(3) 0.00940(16) 0.0751(12) Uani 1 1 d . . .
O6 O -0.2055(3) 0.0083(3) 0.07436(17) 0.0880(14) Uani 1 1 d . . .
O7 O -0.3611(3) 0.0336(3) 0.11984(17) 0.0824(13) Uani 1 1 d . . .
O8 O -0.4244(3) 0.2238(3) 0.12961(16) 0.0761(12) Uani 1 1 d . . .
O9 O -0.3784(3) 0.3718(3) 0.06819(15) 0.0724(12) Uani 1 1 d . . .
O10 O -0.1686(3) 0.2190(4) 0.14669(18) 0.1003(17) Uani 1 1 d . . .
O11 O 0.3996(4) 0.6377(7) 0.50592(19) 0.152(3) Uani 1 1 d . . .
O12 O -0.0270(6) 0.6110(5) 0.0797(3) 0.206(5) Uani 1 1 d . . .
K1 K 0.29078(7) 0.68850(8) 0.42808(4) 0.0516(3) Uani 1 1 d . . .
P1 P 0.25819(8) 0.28486(8) 0.20530(5) 0.0368(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C8 1.331(6) . ?
F2 C8 1.341(5) . ?
F3 C8 1.323(6) . ?
F4 C9 1.343(6) . ?
F5 C9 1.320(6) . ?
F6 C9 1.339(6) . ?
F7 C17 1.336(5) . ?
F8 C17 1.325(6) . ?
F9 C17 1.348(5) . ?
F10 C18 1.333(5) . ?
F11 C18 1.327(7) . ?
F12 C18 1.343(5) . ?
C1 C2 1.374(6) . ?
C1 C6 1.389(6) . ?
C1 P1 1.878(5) . ?
C2 C3 1.383(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.514(7) . ?
C7 O1 1.384(5) . ?
C7 C9 1.537(7) . ?
C7 C8 1.553(7) . ?
C10 C15 1.389(6) . ?
C10 C11 1.392(6) . ?
C10 P1 1.883(4) . ?
C11 C12 1.393(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.523(6) . ?
C16 O2 1.390(5) . ?
C16 C18 1.530(7) . ?
C16 C17 1.538(7) . ?
C19 C20 1.525(6) . ?
C19 P1 1.847(5) . ?
C19 H19 0.9900 . ?
C19 H19A 0.9900 . ?
C20 O3 1.428(6) . ?
C20 C21 1.520(7) . ?
C20 C27 1.540(6) . ?
C21 C26 1.375(7) . ?
C21 C22 1.377(6) . ?
C22 C23 1.380(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.355(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.370(7) . ?
C27 C28 1.372(7) . ?
C28 C29 1.402(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.344(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O4 1.386(6) . ?
C33 C34 1.465(9) . ?
C33 H33 0.9900 . ?
C33 H33A 0.9900 . ?
C34 O5 1.423(7) . ?
C34 H34 0.9900 . ?
C34 H34A 0.9900 . ?
C35 O5 1.383(8) . ?
C35 C36 1.456(10) . ?
C35 H35 0.9900 . ?
C35 H35A 0.9900 . ?
C36 O6 1.420(8) . ?
C36 H36 0.9900 . ?
C36 H36A 0.9900 . ?
C37 O6 1.381(8) . ?
C37 C38 1.467(10) . ?
C37 H37 0.9900 . ?
C37 H37A 0.9900 . ?
C38 O7 1.415(9) . ?
C38 K1 3.523(7) 2_545 ?
C38 H38 0.9900 . ?
C38 H38A 0.9900 . ?
C39 O7 1.391(8) . ?
C39 C40 1.433(10) . ?
C39 H39 0.9900 . ?
C39 H39A 0.9900 . ?
C40 O8 1.420(7) . ?
C40 H40 0.9900 . ?
C40 H40A 0.9900 . ?
C41 O8 1.372(7) . ?
C41 C42 1.467(9) . ?
C41 H41 0.9900 . ?
C41 H41A 0.9900 . ?
C42 O9 1.418(7) . ?
C42 H42 0.9900 . ?
C42 H42A 0.9900 . ?
C43 O9 1.385(7) . ?
C43 C44 1.463(8) . ?
C43 H43 0.9900 . ?
C43 H43A 0.9900 . ?
C44 O4 1.415(7) . ?
C44 H44 0.9900 . ?
C44 H44A 0.9900 . ?
C45 O10 1.390(7) . ?
C45 C46 1.486(9) . ?
C45 H45 0.9900 . ?
C45 H45A 0.9900 . ?
C46 C47 1.474(8) . ?
C46 H46 0.9900 . ?
C46 H46A 0.9900 . ?
C47 C48 1.456(9) . ?
C47 H47 0.9900 . ?
C47 H47A 0.9900 . ?
C48 O10 1.427(8) . ?
C48 H48 0.9900 . ?
C48 H48A 0.9900 . ?
C49 O11 1.380(10) . ?
C49 C50 1.433(14) . ?
C49 H49 0.9900 . ?
C49 H49A 0.9900 . ?
C50 C51 1.383(12) . ?
C50 H50 0.9900 . ?
C50 H50A 0.9900 . ?
C51 C52 1.516(13) . ?
C51 H51 0.9900 . ?
C51 H51A 0.9900 . ?
C52 O11 1.385(9) . ?
C52 H52 0.9900 . ?
C52 H52A 0.9900 . ?
C53 C54 1.386(12) . ?
C53 O12 1.428(11) . ?
C53 H53 0.9900 . ?
C53 H53A 0.9900 . ?
C54 C55 1.429(11) . ?
C54 H54 0.9900 . ?
C54 H54A 0.9900 . ?
C55 C56 1.483(10) . ?
C55 H55 0.9900 . ?
C55 H55A 0.9900 . ?
C56 O12 1.307(9) . ?
C56 H56 0.9900 . ?
C56 H56A 0.9900 . ?
O1 P1 1.815(3) . ?
O2 P1 1.795(3) . ?
O3 P1 1.746(3) . ?
O4 K1 2.791(4) 2_545 ?
O5 K1 2.817(4) 2_545 ?
O6 K1 2.781(4) 2_545 ?
O7 K1 2.777(4) 2_545 ?
O8 K1 2.799(4) 2_545 ?
O9 K1 2.835(4) 2_545 ?
O10 K1 2.716(5) 2_545 ?
O11 K1 2.713(6) . ?
K1 O10 2.716(5) 2 ?
K1 O7 2.778(4) 2 ?
K1 O6 2.781(4) 2 ?
K1 O4 2.791(4) 2 ?
K1 O8 2.799(4) 2 ?
K1 O5 2.817(4) 2 ?
K1 O9 2.835(4) 2 ?
K1 C38 3.523(7) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.7(4) . . ?
C2 C1 P1 127.0(3) . . ?
C6 C1 P1 114.7(4) . . ?
C1 C2 C3 121.1(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 122.1(5) . . ?
C5 C6 C7 126.1(4) . . ?
C1 C6 C7 111.8(4) . . ?
O1 C7 C6 110.1(4) . . ?
O1 C7 C9 107.2(4) . . ?
C6 C7 C9 111.8(4) . . ?
O1 C7 C8 109.1(4) . . ?
C6 C7 C8 109.9(4) . . ?
C9 C7 C8 108.7(4) . . ?
F3 C8 F1 106.4(4) . . ?
F3 C8 F2 106.9(5) . . ?
F1 C8 F2 106.4(4) . . ?
F3 C8 C7 110.9(4) . . ?
F1 C8 C7 113.2(5) . . ?
F2 C8 C7 112.7(4) . . ?
F5 C9 F6 106.4(4) . . ?
F5 C9 F4 106.6(5) . . ?
F6 C9 F4 106.1(4) . . ?
F5 C9 C7 111.4(4) . . ?
F6 C9 C7 114.6(5) . . ?
F4 C9 C7 111.3(4) . . ?
C15 C10 C11 116.7(4) . . ?
C15 C10 P1 114.3(3) . . ?
C11 C10 P1 127.6(4) . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 118.9(5) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C10 C15 C14 122.8(4) . . ?
C10 C15 C16 112.0(4) . . ?
C14 C15 C16 125.1(4) . . ?
O2 C16 C15 108.7(4) . . ?
O2 C16 C18 107.0(4) . . ?
C15 C16 C18 112.5(4) . . ?
O2 C16 C17 109.2(3) . . ?
C15 C16 C17 109.6(4) . . ?
C18 C16 C17 109.7(4) . . ?
F8 C17 F7 106.9(4) . . ?
F8 C17 F9 106.2(4) . . ?
F7 C17 F9 106.1(4) . . ?
F8 C17 C16 111.8(4) . . ?
F7 C17 C16 113.2(4) . . ?
F9 C17 C16 112.2(4) . . ?
F11 C18 F10 107.0(5) . . ?
F11 C18 F12 105.9(4) . . ?
F10 C18 F12 106.0(4) . . ?
F11 C18 C16 111.7(4) . . ?
F10 C18 C16 112.1(4) . . ?
F12 C18 C16 113.6(4) . . ?
C20 C19 P1 90.3(3) . . ?
C20 C19 H19 113.6 . . ?
P1 C19 H19 113.6 . . ?
C20 C19 H19A 113.6 . . ?
P1 C19 H19A 113.6 . . ?
H19 C19 H19A 110.9 . . ?
O3 C20 C21 110.3(3) . . ?
O3 C20 C19 96.2(3) . . ?
C21 C20 C19 116.8(4) . . ?
O3 C20 C27 113.0(4) . . ?
C21 C20 C27 108.9(4) . . ?
C19 C20 C27 111.3(3) . . ?
C26 C21 C22 117.4(5) . . ?
C26 C21 C20 122.4(4) . . ?
C22 C21 C20 120.2(4) . . ?
C21 C22 C23 121.7(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 121.4(5) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C32 C27 C28 118.1(5) . . ?
C32 C27 C20 122.1(5) . . ?
C28 C27 C20 119.7(5) . . ?
C27 C28 C29 120.4(6) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.6(6) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 119.9(6) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.7(7) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 121.3(6) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
O4 C33 C34 111.0(5) . . ?
O4 C33 H33 109.4 . . ?
C34 C33 H33 109.4 . . ?
O4 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
H33 C33 H33A 108.0 . . ?
O5 C34 C33 111.1(5) . . ?
O5 C34 H34 109.4 . . ?
C33 C34 H34 109.4 . . ?
O5 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
H34 C34 H34A 108.0 . . ?
O5 C35 C36 111.2(6) . . ?
O5 C35 H35 109.4 . . ?
C36 C35 H35 109.4 . . ?
O5 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
H35 C35 H35A 108.0 . . ?
O6 C36 C35 110.4(6) . . ?
O6 C36 H36 109.6 . . ?
C35 C36 H36 109.6 . . ?
O6 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
H36 C36 H36A 108.1 . . ?
O6 C37 C38 111.5(6) . . ?
O6 C37 H37 109.3 . . ?
C38 C37 H37 109.3 . . ?
O6 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
H37 C37 H37A 108.0 . . ?
O7 C38 C37 110.7(6) . . ?
O7 C38 K1 47.8(3) . 2_545 ?
C37 C38 K1 79.4(4) . 2_545 ?
O7 C38 H38 109.5 . . ?
C37 C38 H38 109.5 . . ?
K1 C38 H38 156.6 2_545 . ?
O7 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
K1 C38 H38A 88.1 2_545 . ?
H38 C38 H38A 108.1 . . ?
O7 C39 C40 110.9(6) . . ?
O7 C39 H39 109.5 . . ?
C40 C39 H39 109.5 . . ?
O7 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
H39 C39 H39A 108.1 . . ?
O8 C40 C39 111.0(6) . . ?
O8 C40 H40 109.4 . . ?
C39 C40 H40 109.4 . . ?
O8 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
H40 C40 H40A 108.0 . . ?
O8 C41 C42 110.5(5) . . ?
O8 C41 H41 109.5 . . ?
C42 C41 H41 109.5 . . ?
O8 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
H41 C41 H41A 108.1 . . ?
O9 C42 C41 110.1(5) . . ?
O9 C42 H42 109.6 . . ?
C41 C42 H42 109.6 . . ?
O9 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
H42 C42 H42A 108.1 . . ?
O9 C43 C44 110.9(5) . . ?
O9 C43 H43 109.5 . . ?
C44 C43 H43 109.5 . . ?
O9 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
H43 C43 H43A 108.0 . . ?
O4 C44 C43 111.0(5) . . ?
O4 C44 H44 109.4 . . ?
C43 C44 H44 109.4 . . ?
O4 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
H44 C44 H44A 108.0 . . ?
O10 C45 C46 107.3(5) . . ?
O10 C45 H45 110.3 . . ?
C46 C45 H45 110.3 . . ?
O10 C45 H45A 110.3 . . ?
C46 C45 H45A 110.3 . . ?
H45 C45 H45A 108.5 . . ?
C47 C46 C45 104.1(6) . . ?
C47 C46 H46 110.9 . . ?
C45 C46 H46 110.9 . . ?
C47 C46 H46A 110.9 . . ?
C45 C46 H46A 110.9 . . ?
H46 C46 H46A 109.0 . . ?
C48 C47 C46 104.6(6) . . ?
C48 C47 H47 110.8 . . ?
C46 C47 H47 110.8 . . ?
C48 C47 H47A 110.8 . . ?
C46 C47 H47A 110.8 . . ?
H47 C47 H47A 108.9 . . ?
O10 C48 C47 107.7(6) . . ?
O10 C48 H48 110.2 . . ?
C47 C48 H48 110.2 . . ?
O10 C48 H48A 110.2 . . ?
C47 C48 H48A 110.2 . . ?
H48 C48 H48A 108.5 . . ?
O11 C49 C50 105.5(9) . . ?
O11 C49 H49 110.6 . . ?
C50 C49 H49 110.6 . . ?
O11 C49 H49A 110.6 . . ?
C50 C49 H49A 110.6 . . ?
H49 C49 H49A 108.8 . . ?
C51 C50 C49 107.5(11) . . ?
C51 C50 H50 110.2 . . ?
C49 C50 H50 110.2 . . ?
C51 C50 H50A 110.2 . . ?
C49 C50 H50A 110.2 . . ?
H50 C50 H50A 108.5 . . ?
C50 C51 C52 104.9(10) . . ?
C50 C51 H51 110.8 . . ?
C52 C51 H51 110.8 . . ?
C50 C51 H51A 110.8 . . ?
C52 C51 H51A 110.8 . . ?
H51 C51 H51A 108.8 . . ?
O11 C52 C51 102.8(8) . . ?
O11 C52 H52 111.2 . . ?
C51 C52 H52 111.2 . . ?
O11 C52 H52A 111.2 . . ?
C51 C52 H52A 111.2 . . ?
H52 C52 H52A 109.1 . . ?
C54 C53 O12 107.1(8) . . ?
C54 C53 H53 110.3 . . ?
O12 C53 H53 110.3 . . ?
C54 C53 H53A 110.3 . . ?
O12 C53 H53A 110.3 . . ?
H53 C53 H53A 108.6 . . ?
C53 C54 C55 105.2(8) . . ?
C53 C54 H54 110.7 . . ?
C55 C54 H54 110.7 . . ?
C53 C54 H54A 110.7 . . ?
C55 C54 H54A 110.7 . . ?
H54 C54 H54A 108.8 . . ?
C54 C55 C56 106.0(7) . . ?
C54 C55 H55 110.5 . . ?
C56 C55 H55 110.5 . . ?
C54 C55 H55A 110.5 . . ?
C56 C55 H55A 110.5 . . ?
H55 C55 H55A 108.7 . . ?
O12 C56 C55 106.4(7) . . ?
O12 C56 H56 110.5 . . ?
C55 C56 H56 110.5 . . ?
O12 C56 H56A 110.4 . . ?
C55 C56 H56A 110.5 . . ?
H56 C56 H56A 108.6 . . ?
C7 O1 P1 118.0(3) . . ?
C16 O2 P1 119.4(3) . . ?
C20 O3 P1 97.9(2) . . ?
C33 O4 C44 114.8(5) . . ?
C33 O4 K1 115.0(4) . 2_545 ?
C44 O4 K1 114.6(3) . 2_545 ?
C35 O5 C34 115.5(5) . . ?
C35 O5 K1 114.9(4) . 2_545 ?
C34 O5 K1 112.7(3) . 2_545 ?
C37 O6 C36 116.2(6) . . ?
C37 O6 K1 113.1(4) . 2_545 ?
C36 O6 K1 115.3(4) . 2_545 ?
C39 O7 C38 114.8(6) . . ?
C39 O7 K1 115.7(4) . 2_545 ?
C38 O7 K1 110.0(4) . 2_545 ?
C41 O8 C40 115.3(5) . . ?
C41 O8 K1 117.9(4) . 2_545 ?
C40 O8 K1 113.9(4) . 2_545 ?
C43 O9 C42 114.3(5) . . ?
C43 O9 K1 113.2(3) . 2_545 ?
C42 O9 K1 113.1(4) . 2_545 ?
C45 O10 C48 109.2(5) . . ?
C45 O10 K1 135.4(4) . 2_545 ?
C48 O10 K1 114.3(4) . 2_545 ?
C49 O11 C52 105.8(7) . . ?
C49 O11 K1 120.9(6) . . ?
C52 O11 K1 131.4(6) . . ?
C56 O12 C53 110.9(7) . . ?
O11 K1 O10 172.37(19) . 2 ?
O11 K1 O7 87.2(2) . 2 ?
O10 K1 O7 91.22(16) 2 2 ?
O11 K1 O6 93.1(2) . 2 ?
O10 K1 O6 79.62(14) 2 2 ?
O7 K1 O6 62.06(15) 2 2 ?
O11 K1 O4 90.7(2) . 2 ?
O10 K1 O4 90.98(15) 2 2 ?
O7 K1 O4 177.56(14) 2 2 ?
O6 K1 O4 119.42(14) 2 2 ?
O11 K1 O8 93.91(16) . 2 ?
O10 K1 O8 91.79(15) 2 2 ?
O7 K1 O8 59.98(14) 2 2 ?
O6 K1 O8 121.08(15) 2 2 ?
O4 K1 O8 118.90(13) 2 2 ?
O11 K1 O5 82.95(16) . 2 ?
O10 K1 O5 91.39(15) 2 2 ?
O7 K1 O5 120.29(15) 2 2 ?
O6 K1 O5 59.91(14) 2 2 ?
O4 K1 O5 60.69(12) 2 2 ?
O8 K1 O5 176.80(14) 2 2 ?
O11 K1 O9 86.3(2) . 2 ?
O10 K1 O9 101.03(14) 2 2 ?
O7 K1 O9 118.16(14) 2 2 ?
O6 K1 O9 179.28(14) 2 2 ?
O4 K1 O9 60.34(11) 2 2 ?
O8 K1 O9 59.26(13) 2 2 ?
O5 K1 O9 119.70(13) 2 2 ?
O11 K1 C38 96.9(2) . 2 ?
O10 K1 C38 79.14(19) 2 2 ?
O7 K1 C38 22.18(17) 2 2 ?
O6 K1 C38 41.83(18) 2 2 ?
O4 K1 C38 159.87(19) 2 2 ?
O8 K1 C38 79.26(18) 2 2 ?
O5 K1 C38 101.69(18) 2 2 ?
O9 K1 C38 138.52(18) 2 2 ?
O3 P1 O2 87.23(14) . . ?
O3 P1 O1 97.24(15) . . ?
O2 P1 O1 174.37(16) . . ?
O3 P1 C19 75.44(17) . . ?
O2 P1 C19 96.78(18) . . ?
O1 P1 C19 87.68(19) . . ?
O3 P1 C1 87.85(17) . . ?
O2 P1 C1 91.40(18) . . ?
O1 P1 C1 85.38(18) . . ?
C19 P1 C1 160.9(2) . . ?
O3 P1 C10 165.24(18) . . ?
O2 P1 C10 85.29(16) . . ?
O1 P1 C10 91.09(17) . . ?
C19 P1 C10 92.82(19) . . ?
C1 P1 C10 105.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3.5(7) . . . . ?
P1 C1 C2 C3 174.1(4) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 -2.3(8) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C4 C5 C6 C1 2.2(7) . . . . ?
C4 C5 C6 C7 -175.2(5) . . . . ?
C2 C1 C6 C5 -4.6(7) . . . . ?
P1 C1 C6 C5 -176.3(4) . . . . ?
C2 C1 C6 C7 173.1(4) . . . . ?
P1 C1 C6 C7 1.4(5) . . . . ?
C5 C6 C7 O1 177.1(4) . . . . ?
C1 C6 C7 O1 -0.5(5) . . . . ?
C5 C6 C7 C9 58.0(6) . . . . ?
C1 C6 C7 C9 -119.6(4) . . . . ?
C5 C6 C7 C8 -62.8(6) . . . . ?
C1 C6 C7 C8 119.7(4) . . . . ?
O1 C7 C8 F3 69.9(5) . . . . ?
C6 C7 C8 F3 -50.9(5) . . . . ?
C9 C7 C8 F3 -173.5(4) . . . . ?
O1 C7 C8 F1 -49.5(5) . . . . ?
C6 C7 C8 F1 -170.3(4) . . . . ?
C9 C7 C8 F1 67.1(5) . . . . ?
O1 C7 C8 F2 -170.3(4) . . . . ?
C6 C7 C8 F2 68.9(5) . . . . ?
C9 C7 C8 F2 -53.7(6) . . . . ?
O1 C7 C9 F5 -60.7(5) . . . . ?
C6 C7 C9 F5 60.1(6) . . . . ?
C8 C7 C9 F5 -178.5(4) . . . . ?
O1 C7 C9 F6 178.5(4) . . . . ?
C6 C7 C9 F6 -60.7(6) . . . . ?
C8 C7 C9 F6 60.7(6) . . . . ?
O1 C7 C9 F4 58.1(5) . . . . ?
C6 C7 C9 F4 178.9(4) . . . . ?
C8 C7 C9 F4 -59.7(6) . . . . ?
C15 C10 C11 C12 2.3(7) . . . . ?
P1 C10 C11 C12 167.7(4) . . . . ?
C10 C11 C12 C13 0.1(8) . . . . ?
C11 C12 C13 C14 -1.6(8) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C11 C10 C15 C14 -3.4(7) . . . . ?
P1 C10 C15 C14 -170.8(4) . . . . ?
C11 C10 C15 C16 173.8(4) . . . . ?
P1 C10 C15 C16 6.5(5) . . . . ?
C13 C14 C15 C10 2.1(8) . . . . ?
C13 C14 C15 C16 -174.8(5) . . . . ?
C10 C15 C16 O2 -5.1(6) . . . . ?
C14 C15 C16 O2 172.1(5) . . . . ?
C10 C15 C16 C18 -123.4(5) . . . . ?
C14 C15 C16 C18 53.7(7) . . . . ?
C10 C15 C16 C17 114.1(4) . . . . ?
C14 C15 C16 C17 -68.7(6) . . . . ?
O2 C16 C17 F8 68.2(5) . . . . ?
C15 C16 C17 F8 -50.8(5) . . . . ?
C18 C16 C17 F8 -174.8(4) . . . . ?
O2 C16 C17 F7 -52.6(5) . . . . ?
C15 C16 C17 F7 -171.6(4) . . . . ?
C18 C16 C17 F7 64.4(5) . . . . ?
O2 C16 C17 F9 -172.6(4) . . . . ?
C15 C16 C17 F9 68.4(5) . . . . ?
C18 C16 C17 F9 -55.7(5) . . . . ?
O2 C16 C18 F11 -63.1(5) . . . . ?
C15 C16 C18 F11 56.2(5) . . . . ?
C17 C16 C18 F11 178.5(4) . . . . ?
O2 C16 C18 F10 56.9(6) . . . . ?
C15 C16 C18 F10 176.3(4) . . . . ?
C17 C16 C18 F10 -61.4(5) . . . . ?
O2 C16 C18 F12 177.1(4) . . . . ?
C15 C16 C18 F12 -63.6(6) . . . . ?
C17 C16 C18 F12 58.8(5) . . . . ?
P1 C19 C20 O3 -2.9(3) . . . . ?
P1 C19 C20 C21 -119.4(4) . . . . ?
P1 C19 C20 C27 114.7(4) . . . . ?
O3 C20 C21 C26 -140.6(5) . . . . ?
C19 C20 C21 C26 -32.1(6) . . . . ?
C27 C20 C21 C26 94.9(5) . . . . ?
O3 C20 C21 C22 40.7(6) . . . . ?
C19 C20 C21 C22 149.1(5) . . . . ?
C27 C20 C21 C22 -83.8(5) . . . . ?
C26 C21 C22 C23 1.5(8) . . . . ?
C20 C21 C22 C23 -179.7(5) . . . . ?
C21 C22 C23 C24 -1.4(9) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
C23 C24 C25 C26 0.2(9) . . . . ?
C22 C21 C26 C25 -0.8(8) . . . . ?
C20 C21 C26 C25 -179.6(5) . . . . ?
C24 C25 C26 C21 0.0(9) . . . . ?
O3 C20 C27 C32 -4.5(6) . . . . ?
C21 C20 C27 C32 118.4(5) . . . . ?
C19 C20 C27 C32 -111.4(5) . . . . ?
O3 C20 C27 C28 173.1(4) . . . . ?
C21 C20 C27 C28 -64.0(5) . . . . ?
C19 C20 C27 C28 66.2(6) . . . . ?
C32 C27 C28 C29 -0.1(8) . . . . ?
C20 C27 C28 C29 -177.8(5) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C28 C29 C30 C31 0.6(9) . . . . ?
C29 C30 C31 C32 -1.2(10) . . . . ?
C28 C27 C32 C31 -0.5(8) . . . . ?
C20 C27 C32 C31 177.2(5) . . . . ?
C30 C31 C32 C27 1.2(10) . . . . ?
O4 C33 C34 O5 63.6(7) . . . . ?
O5 C35 C36 O6 -61.7(9) . . . . ?
O6 C37 C38 O7 67.3(9) . . . . ?
O6 C37 C38 K1 30.5(5) . . . 2_545 ?
O7 C39 C40 O8 -62.1(8) . . . . ?
O8 C41 C42 O9 62.1(8) . . . . ?
O9 C43 C44 O4 -64.0(8) . . . . ?
O10 C45 C46 C47 -23.5(8) . . . . ?
C45 C46 C47 C48 26.4(8) . . . . ?
C46 C47 C48 O10 -20.5(9) . . . . ?
O11 C49 C50 C51 20.8(17) . . . . ?
C49 C50 C51 C52 1.1(16) . . . . ?
C50 C51 C52 O11 -22.3(14) . . . . ?
O12 C53 C54 C55 21.0(14) . . . . ?
C53 C54 C55 C56 -19.8(12) . . . . ?
C54 C55 C56 O12 11.1(11) . . . . ?
C6 C7 O1 P1 -0.6(5) . . . . ?
C9 C7 O1 P1 121.2(3) . . . . ?
C8 C7 O1 P1 -121.3(4) . . . . ?
C15 C16 O2 P1 1.6(5) . . . . ?
C18 C16 O2 P1 123.3(4) . . . . ?
C17 C16 O2 P1 -118.0(3) . . . . ?
C21 C20 O3 P1 124.7(3) . . . . ?
C19 C20 O3 P1 3.1(3) . . . . ?
C27 C20 O3 P1 -113.1(3) . . . . ?
C34 C33 O4 C44 177.4(6) . . . . ?
C34 C33 O4 K1 -46.3(7) . . . 2_545 ?
C43 C44 O4 C33 -178.2(5) . . . . ?
C43 C44 O4 K1 45.4(6) . . . 2_545 ?
C36 C35 O5 C34 179.8(6) . . . . ?
C36 C35 O5 K1 45.8(7) . . . 2_545 ?
C33 C34 O5 C35 178.2(6) . . . . ?
C33 C34 O5 K1 -46.8(6) . . . 2_545 ?
C38 C37 O6 C36 179.8(6) . . . . ?
C38 C37 O6 K1 -43.5(8) . . . 2_545 ?
C35 C36 O6 C37 -178.1(6) . . . . ?
C35 C36 O6 K1 46.1(7) . . . 2_545 ?
C40 C39 O7 C38 176.1(6) . . . . ?
C40 C39 O7 K1 46.2(7) . . . 2_545 ?
C37 C38 O7 C39 174.9(6) . . . . ?
K1 C38 O7 C39 -132.6(6) 2_545 . . . ?
C37 C38 O7 K1 -52.5(7) . . . 2_545 ?
C42 C41 O8 C40 178.4(6) . . . . ?
C42 C41 O8 K1 -42.4(7) . . . 2_545 ?
C39 C40 O8 C41 -173.0(6) . . . . ?
C39 C40 O8 K1 46.2(7) . . . 2_545 ?
C44 C43 O9 C42 179.9(6) . . . . ?
C44 C43 O9 K1 48.4(7) . . . 2_545 ?
C41 C42 O9 C43 178.2(6) . . . . ?
C41 C42 O9 K1 -50.2(7) . . . 2_545 ?
C46 C45 O10 C48 11.1(8) . . . . ?
C46 C45 O10 K1 -156.2(5) . . . 2_545 ?
C47 C48 O10 C45 6.0(9) . . . . ?
C47 C48 O10 K1 176.2(5) . . . 2_545 ?
C50 C49 O11 C52 -36.0(15) . . . . ?
C50 C49 O11 K1 130.2(9) . . . . ?
C51 C52 O11 C49 35.7(12) . . . . ?
C51 C52 O11 K1 -128.6(8) . . . . ?
C55 C56 O12 C53 2.0(13) . . . . ?
C54 C53 O12 C56 -14.8(15) . . . . ?
C49 O11 K1 O10 160.4(14) . . . 2 ?
C52 O11 K1 O10 -37(2) . . . 2 ?
C49 O11 K1 O7 81.9(10) . . . 2 ?
C52 O11 K1 O7 -115.8(10) . . . 2 ?
C49 O11 K1 O6 143.7(10) . . . 2 ?
C52 O11 K1 O6 -54.0(10) . . . 2 ?
C49 O11 K1 O4 -96.8(10) . . . 2 ?
C52 O11 K1 O4 65.5(9) . . . 2 ?
C49 O11 K1 O8 22.2(10) . . . 2 ?
C52 O11 K1 O8 -175.5(9) . . . 2 ?
C49 O11 K1 O5 -157.1(10) . . . 2 ?
C52 O11 K1 O5 5.1(9) . . . 2 ?
C49 O11 K1 O9 -36.6(10) . . . 2 ?
C52 O11 K1 O9 125.7(10) . . . 2 ?
C49 O11 K1 C38 101.9(10) . . . 2 ?
C52 O11 K1 C38 -95.8(10) . . . 2 ?
C20 O3 P1 O2 95.1(3) . . . . ?
C20 O3 P1 O1 -88.3(3) . . . . ?
C20 O3 P1 C19 -2.7(3) . . . . ?
C20 O3 P1 C1 -173.4(3) . . . . ?
C20 O3 P1 C10 35.5(8) . . . . ?
C16 O2 P1 O3 -165.7(3) . . . . ?
C16 O2 P1 O1 51.6(16) . . . . ?
C16 O2 P1 C19 -90.7(3) . . . . ?
C16 O2 P1 C1 106.5(3) . . . . ?
C16 O2 P1 C10 1.6(3) . . . . ?
C7 O1 P1 O3 -86.1(3) . . . . ?
C7 O1 P1 O2 56.3(16) . . . . ?
C7 O1 P1 C19 -161.1(3) . . . . ?
C7 O1 P1 C1 1.2(3) . . . . ?
C7 O1 P1 C10 106.1(3) . . . . ?
C20 C19 P1 O3 2.5(2) . . . . ?
C20 C19 P1 O2 -82.9(3) . . . . ?
C20 C19 P1 O1 100.6(3) . . . . ?
C20 C19 P1 C1 31.9(8) . . . . ?
C20 C19 P1 C10 -168.5(3) . . . . ?
C2 C1 P1 O3 -74.8(4) . . . . ?
C6 C1 P1 O3 96.0(3) . . . . ?
C2 C1 P1 O2 12.4(4) . . . . ?
C6 C1 P1 O2 -176.8(3) . . . . ?
C2 C1 P1 O1 -172.3(4) . . . . ?
C6 C1 P1 O1 -1.4(3) . . . . ?
C2 C1 P1 C19 -103.2(7) . . . . ?
C6 C1 P1 C19 67.6(8) . . . . ?
C2 C1 P1 C10 97.9(4) . . . . ?
C6 C1 P1 C10 -91.3(4) . . . . ?
C15 C10 P1 O3 55.1(9) . . . . ?
C11 C10 P1 O3 -110.5(7) . . . . ?
C15 C10 P1 O2 -4.7(3) . . . . ?
C11 C10 P1 O2 -170.3(4) . . . . ?
C15 C10 P1 O1 179.7(4) . . . . ?
C11 C10 P1 O1 14.0(4) . . . . ?
C15 C10 P1 C19 91.9(4) . . . . ?
C11 C10 P1 C19 -73.8(4) . . . . ?
C15 C10 P1 C1 -94.8(4) . . . . ?
C11 C10 P1 C1 99.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.068
_chemical_absolute_configuration ?
