# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1817309'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 F K O10 Si'
_chemical_formula_sum            'C26 H36 F K O10 Si'
_chemical_formula_weight         594.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.2364(1)
_cell_length_b                   18.6416(3)
_cell_length_c                   18.7332(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2876.29(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120
_cell_measurement_reflns_used    3697
_cell_measurement_theta_min      4.6980
_cell_measurement_theta_max      66.3410

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    2.541
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.89974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.815
_oxdiff_exptl_absorpt_empirical_full_max 1.122
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5882
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.345
_diffrn_reflns_theta_max         65.981
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_point_group_measured_fraction_full 0.868
_reflns_number_total             4353
_reflns_number_gt                4128
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.552
_reflns_Friedel_fraction_max     0.718
_reflns_Friedel_fraction_full    0.718

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

_computing_data_collection       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1410P)²+15.5409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1424 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.023(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4353
_refine_ls_number_parameters     352
_refine_ls_number_restraints     459
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0979
_refine_ls_wR_factor_ref         0.2576
_refine_ls_wR_factor_gt          0.2532
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1146(15) 0.8790(6) 0.6962(5) 0.043(2) Uani 1 1 d . U . . .
H1A H 0.1443 0.8288 0.6918 0.052 Uiso 1 1 calc R U . . .
H1B H 0.1969 0.9078 0.6728 0.052 Uiso 1 1 calc R U . . .
C2 C -0.0459(14) 0.8919(5) 0.6635(5) 0.035(2) Uani 1 1 d . U . . .
C3 C -0.1240(14) 0.8419(6) 0.6196(5) 0.041(2) Uani 1 1 d . U . . .
H3 H -0.0736 0.7984 0.6094 0.049 Uiso 1 1 calc R U . . .
C4 C -0.2759(15) 0.8566(6) 0.5911(6) 0.047(2) Uani 1 1 d . U . . .
H4 H -0.3278 0.8233 0.5620 0.056 Uiso 1 1 calc R U . . .
C5 C -0.3476(14) 0.9205(5) 0.6065(5) 0.039(2) Uani 1 1 d . U . . .
H5 H -0.4479 0.9309 0.5862 0.046 Uiso 1 1 calc R U . . .
C6 C -0.2776(15) 0.9699(5) 0.6507(6) 0.047(3) Uani 1 1 d . U . . .
H6 H -0.3303 1.0127 0.6611 0.056 Uiso 1 1 calc R U . . .
C7 C -0.1267(15) 0.9550(5) 0.6799(6) 0.043(2) Uani 1 1 d . U . . .
C8 C 0.3488(17) 1.0672(8) 0.7895(8) 0.066(3) Uani 1 1 d . U . . .
H8A H 0.3221 1.0976 0.7492 0.079 Uiso 1 1 calc R U . . .
H8B H 0.4656 1.0606 0.7901 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2958(18) 1.1040(7) 0.8584(8) 0.063(3) Uani 1 1 d . U . . .
C10 C 0.401(2) 1.1320(7) 0.9093(8) 0.070(3) Uani 1 1 d . U . . .
H10 H 0.5134 1.1279 0.9042 0.084 Uiso 1 1 calc R U . . .
C11 C 0.333(2) 1.1665(7) 0.9684(7) 0.067(3) Uani 1 1 d . U . . .
H11 H 0.4003 1.1904 1.0006 0.081 Uiso 1 1 calc R U . . .
C12 C 0.170(2) 1.1657(8) 0.9793(8) 0.074(3) Uani 1 1 d . U . . .
H12 H 0.1290 1.1860 1.0209 0.089 Uiso 1 1 calc R U . . .
C13 C 0.069(2) 1.1375(6) 0.9334(7) 0.063(3) Uani 1 1 d . U . . .
H13 H -0.0423 1.1401 0.9410 0.076 Uiso 1 1 calc R U . . .
C14 C 0.1314(17) 1.1030(6) 0.8724(8) 0.058(3) Uani 1 1 d . U . . .
C15 C 0.4748(15) 0.9621(6) 1.0198(7) 0.050(3) Uani 1 1 d . U . . .
H15A H 0.5319 1.0074 1.0241 0.060 Uiso 1 1 calc R U . . .
H15B H 0.5227 0.9281 1.0529 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3000(16) 0.9719(6) 1.0359(8) 0.056(3) Uani 1 1 d . U . . .
H16A H 0.2872 0.9921 1.0833 0.067 Uiso 1 1 calc R U . . .
H16B H 0.2521 1.0048 1.0017 0.067 Uiso 1 1 calc R U . . .
C17 C 0.0552(12) 0.9093(5) 1.0521(5) 0.034(2) Uani 1 1 d . U . . .
H17A H -0.0013 0.9423 1.0207 0.040 Uiso 1 1 calc R U . . .
H17B H 0.0464 0.9271 1.1006 0.040 Uiso 1 1 calc R U . . .
C18 C -0.0207(11) 0.8354(5) 1.0469(4) 0.0311(19) Uani 1 1 d . U . . .
H18A H 0.0380 0.8019 1.0769 0.037 Uiso 1 1 calc R U . . .
H18B H -0.1326 0.8371 1.0630 0.037 Uiso 1 1 calc R U . . .
C19 C -0.0912(11) 0.7466(5) 0.9652(5) 0.0337(19) Uani 1 1 d . U . . .
H19A H -0.2028 0.7494 0.9816 0.040 Uiso 1 1 calc R U . . .
H19B H -0.0361 0.7099 0.9929 0.040 Uiso 1 1 calc R U . . .
C20 C -0.0876(11) 0.7269(5) 0.8874(5) 0.035(2) Uani 1 1 d . U . . .
H20A H -0.1516 0.6840 0.8793 0.042 Uiso 1 1 calc R U . . .
H20B H -0.1329 0.7655 0.8590 0.042 Uiso 1 1 calc R U . . .
C21 C 0.0859(14) 0.6907(6) 0.7942(5) 0.038(2) Uani 1 1 d . U . . .
H21A H 0.0366 0.7259 0.7629 0.046 Uiso 1 1 calc R U . . .
H21B H 0.0282 0.6456 0.7886 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2584(14) 0.6811(5) 0.7756(5) 0.0353(19) Uani 1 1 d . U . . .
H22A H 0.3083 0.6468 0.8078 0.042 Uiso 1 1 calc R U . . .
H22B H 0.2680 0.6629 0.7273 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5038(14) 0.7463(7) 0.7577(5) 0.045(2) Uani 1 1 d . U . . .
H23A H 0.5092 0.7320 0.7080 0.054 Uiso 1 1 calc R U . . .
H23B H 0.5650 0.7120 0.7859 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5724(14) 0.8199(7) 0.7670(6) 0.047(2) Uani 1 1 d . U . . .
H24A H 0.6813 0.8217 0.7473 0.056 Uiso 1 1 calc R U . . .
H24B H 0.5059 0.8543 0.7414 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6525(14) 0.9053(7) 0.8487(7) 0.050(3) Uani 1 1 d . U . . .
H25A H 0.5944 0.9413 0.8215 0.059 Uiso 1 1 calc R U . . .
H25B H 0.7629 0.9031 0.8308 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6549(13) 0.9263(6) 0.9258(6) 0.046(2) Uani 1 1 d . U . . .
H26A H 0.7066 0.8892 0.9541 0.055 Uiso 1 1 calc R U . . .
H26B H 0.7144 0.9707 0.9322 0.055 Uiso 1 1 calc R U . . .
O1 O 0.1015(11) 0.8988(4) 0.7706(4) 0.052(2) Uani 1 1 d . U . . .
O2 O -0.0668(13) 1.0026(4) 0.7289(5) 0.064(2) Uani 1 1 d . U . . .
O3 O 0.2733(12) 1.0009(5) 0.7813(6) 0.069(2) Uani 1 1 d . U . . .
O4 O 0.0276(11) 1.0727(5) 0.8200(4) 0.053(2) Uani 1 1 d . U . . .
O5 O 0.4862(9) 0.9353(4) 0.9476(4) 0.0421(16) Uani 1 1 d . U . . .
O6 O 0.2208(8) 0.9045(3) 1.0321(3) 0.0330(14) Uani 1 1 d . U . . .
O7 O -0.0142(7) 0.8130(4) 0.9755(3) 0.0304(13) Uani 1 1 d . U . . .
O8 O 0.0762(8) 0.7146(3) 0.8677(3) 0.0291(13) Uani 1 1 d . U . . .
O9 O 0.3378(8) 0.7483(4) 0.7812(3) 0.0332(14) Uani 1 1 d . U . . .
O10 O 0.5768(8) 0.8379(4) 0.8393(3) 0.0369(14) Uani 1 1 d . U . . .
F1 F 0.0331(8) 0.9591(3) 0.8750(4) 0.0494(15) Uani 1 1 d . U . . .
Si1 Si 0.0750(4) 0.98708(17) 0.79333(18) 0.0486(8) Uani 1 1 d . U . . .
K1 K 0.2488(2) 0.84985(10) 0.88570(9) 0.0286(5) Uani 1 1 d . U . . .


_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 O1 1.445(13) . ?
C1 C2 1.477(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.386(15) . ?
C2 C3 1.400(15) . ?
C3 C4 1.388(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(16) . ?
C6 H6 0.9300 . ?
C7 O2 1.368(14) . ?
C8 O3 1.392(16) . ?
C8 C9 1.52(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.38(2) . ?
C9 C10 1.394(19) . ?
C10 C11 1.40(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.36(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.31(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.41(2) . ?
C13 H13 0.9300 . ?
C14 O4 1.420(15) . ?
C15 O5 1.444(14) . ?
C15 C16 1.482(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O6 1.418(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O6 1.418(12) . ?
C17 C18 1.515(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O7 1.403(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O7 1.404(12) . ?
C19 C20 1.504(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O8 1.418(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O8 1.448(11) . ?
C21 C22 1.474(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O9 1.417(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O9 1.437(12) . ?
C23 C24 1.495(18) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O10 1.396(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O10 1.414(13) . ?
C25 C26 1.497(17) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O5 1.458(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O1 Si1 1.713(8) . ?
O1 K1 2.637(8) . ?
O2 Si1 1.704(9) . ?
O3 Si1 1.669(10) . ?
O4 Si1 1.718(9) . ?
O5 K1 2.776(7) . ?
O6 K1 2.934(6) . ?
O7 K1 2.827(6) . ?
O8 K1 2.914(6) . ?
O9 K1 2.820(7) . ?
O10 K1 2.847(7) . ?
F1 Si1 1.653(7) . ?
F1 K1 2.710(6) . ?
Si1 K1 3.404(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 107.0(9) . . ?
O1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
O1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
C7 C2 C3 118.4(10) . . ?
C7 C2 C1 118.4(9) . . ?
C3 C2 C1 123.1(10) . . ?
C4 C3 C2 120.5(10) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 118.9(10) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.4(10) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C7 118.9(10) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
O2 C7 C6 117.3(10) . . ?
O2 C7 C2 121.7(10) . . ?
C6 C7 C2 120.8(10) . . ?
O3 C8 C9 111.4(12) . . ?
O3 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
O3 C8 H8B 109.3 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C14 C9 C10 119.2(15) . . ?
C14 C9 C8 115.9(12) . . ?
C10 C9 C8 124.7(14) . . ?
C9 C10 C11 117.6(15) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
C12 C11 C10 120.7(14) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 122.4(18) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 119.0(17) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 120.5(14) . . ?
C9 C14 O4 117.7(13) . . ?
C13 C14 O4 121.6(13) . . ?
O5 C15 C16 107.2(10) . . ?
O5 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
O5 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
O6 C16 C15 109.1(9) . . ?
O6 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
O6 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O6 C17 C18 108.8(7) . . ?
O6 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
O6 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O7 C18 C17 108.4(7) . . ?
O7 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
O7 C18 H18B 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O7 C19 C20 109.8(8) . . ?
O7 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
O7 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O8 C20 C19 108.1(8) . . ?
O8 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O8 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O8 C21 C22 108.4(8) . . ?
O8 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
O8 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
O9 C22 C21 108.7(8) . . ?
O9 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
O9 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O9 C23 C24 107.5(10) . . ?
O9 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O9 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
O10 C24 C23 110.0(9) . . ?
O10 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
O10 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O10 C25 C26 110.9(9) . . ?
O10 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O10 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O5 C26 C25 106.8(9) . . ?
O5 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
O5 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C1 O1 Si1 119.7(7) . . ?
C1 O1 K1 131.7(6) . . ?
Si1 O1 K1 100.8(3) . . ?
C7 O2 Si1 127.8(7) . . ?
C8 O3 Si1 124.0(9) . . ?
C14 O4 Si1 115.7(8) . . ?
C15 O5 C26 111.4(8) . . ?
C15 O5 K1 122.9(6) . . ?
C26 O5 K1 119.2(6) . . ?
C16 O6 C17 111.9(8) . . ?
C16 O6 K1 108.6(6) . . ?
C17 O6 K1 110.2(5) . . ?
C18 O7 C19 112.1(7) . . ?
C18 O7 K1 121.6(5) . . ?
C19 O7 K1 118.6(5) . . ?
C20 O8 C21 110.5(7) . . ?
C20 O8 K1 107.1(5) . . ?
C21 O8 K1 110.5(5) . . ?
C22 O9 C23 113.1(8) . . ?
C22 O9 K1 121.6(5) . . ?
C23 O9 K1 118.5(6) . . ?
C24 O10 C25 110.2(8) . . ?
C24 O10 K1 106.9(6) . . ?
C25 O10 K1 108.1(6) . . ?
Si1 F1 K1 99.7(3) . . ?
F1 Si1 O3 112.2(5) . . ?
F1 Si1 O2 124.5(5) . . ?
O3 Si1 O2 123.3(6) . . ?
F1 Si1 O4 88.7(4) . . ?
O3 Si1 O4 96.8(5) . . ?
O2 Si1 O4 83.8(4) . . ?
F1 Si1 O1 87.4(4) . . ?
O3 Si1 O1 89.4(5) . . ?
O2 Si1 O1 94.2(4) . . ?
O4 Si1 O1 173.5(5) . . ?
F1 Si1 K1 51.7(2) . . ?
O3 Si1 K1 76.9(3) . . ?
O2 Si1 K1 140.8(3) . . ?
O4 Si1 K1 130.3(3) . . ?
O1 Si1 K1 49.6(3) . . ?
O1 K1 F1 51.5(2) . . ?
O1 K1 O5 117.8(3) . . ?
F1 K1 O5 93.5(2) . . ?
O1 K1 O9 77.5(2) . . ?
F1 K1 O9 128.6(2) . . ?
O5 K1 O9 119.5(2) . . ?
O1 K1 O7 102.6(3) . . ?
F1 K1 O7 74.0(2) . . ?
O5 K1 O7 115.5(2) . . ?
O9 K1 O7 116.70(19) . . ?
O1 K1 O10 102.4(2) . . ?
F1 K1 O10 131.2(2) . . ?
O5 K1 O10 60.3(2) . . ?
O9 K1 O10 59.2(2) . . ?
O7 K1 O10 152.8(2) . . ?
O1 K1 O8 88.9(2) . . ?
F1 K1 O8 108.8(2) . . ?
O5 K1 O8 152.7(2) . . ?
O9 K1 O8 57.70(18) . . ?
O7 K1 O8 59.01(18) . . ?
O10 K1 O8 111.1(2) . . ?
O1 K1 O6 127.4(2) . . ?
F1 K1 O6 75.92(19) . . ?
O5 K1 O6 57.7(2) . . ?
O9 K1 O6 154.44(19) . . ?
O7 K1 O6 57.86(18) . . ?
O10 K1 O6 112.8(2) . . ?
O8 K1 O6 111.74(18) . . ?
O1 K1 Si1 29.63(18) . . ?
F1 K1 Si1 28.59(15) . . ?
O5 K1 Si1 94.42(18) . . ?
O9 K1 Si1 105.12(15) . . ?
O7 K1 Si1 99.37(15) . . ?
O10 K1 Si1 107.64(16) . . ?
O8 K1 Si1 112.73(15) . . ?
O6 K1 Si1 100.43(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
O1 C1 C2 C7 44.0(12) . . . . ?
O1 C1 C2 C3 -132.7(10) . . . . ?
C7 C2 C3 C4 2.4(14) . . . . ?
C1 C2 C3 C4 179.1(10) . . . . ?
C2 C3 C4 C5 0.1(15) . . . . ?
C3 C4 C5 C6 -2.0(17) . . . . ?
C4 C5 C6 C7 1.3(18) . . . . ?
C5 C6 C7 O2 -174.2(11) . . . . ?
C5 C6 C7 C2 1.4(17) . . . . ?
C3 C2 C7 O2 172.2(10) . . . . ?
C1 C2 C7 O2 -4.6(16) . . . . ?
C3 C2 C7 C6 -3.1(16) . . . . ?
C1 C2 C7 C6 -180.0(10) . . . . ?
O3 C8 C9 C14 -45.4(17) . . . . ?
O3 C8 C9 C10 128.9(14) . . . . ?
C14 C9 C10 C11 -8.2(19) . . . . ?
C8 C9 C10 C11 177.6(12) . . . . ?
C9 C10 C11 C12 7(2) . . . . ?
C10 C11 C12 C13 -5(2) . . . . ?
C11 C12 C13 C14 4(2) . . . . ?
C10 C9 C14 C13 7(2) . . . . ?
C8 C9 C14 C13 -177.9(12) . . . . ?
C10 C9 C14 O4 -178.7(11) . . . . ?
C8 C9 C14 O4 -4.1(18) . . . . ?
C12 C13 C14 C9 -5.0(19) . . . . ?
C12 C13 C14 O4 -178.7(11) . . . . ?
O5 C15 C16 O6 62.3(13) . . . . ?
O6 C17 C18 O7 -62.8(9) . . . . ?
O7 C19 C20 O8 66.5(10) . . . . ?
O8 C21 C22 O9 -62.3(10) . . . . ?
O9 C23 C24 O10 64.8(11) . . . . ?
O10 C25 C26 O5 -64.5(12) . . . . ?
C2 C1 O1 Si1 -68.0(11) . . . . ?
C2 C1 O1 K1 149.2(7) . . . . ?
C6 C7 O2 Si1 157.1(9) . . . . ?
C2 C7 O2 Si1 -18.4(18) . . . . ?
C9 C8 O3 Si1 46.7(16) . . . . ?
C9 C14 O4 Si1 54.0(14) . . . . ?
C13 C14 O4 Si1 -132.2(10) . . . . ?
C16 C15 O5 C26 178.0(9) . . . . ?
C16 C15 O5 K1 -30.8(12) . . . . ?
C25 C26 O5 C15 -174.8(9) . . . . ?
C25 C26 O5 K1 32.8(11) . . . . ?
C15 C16 O6 C17 175.6(9) . . . . ?
C15 C16 O6 K1 -62.5(11) . . . . ?
C18 C17 O6 C16 -179.8(8) . . . . ?
C18 C17 O6 K1 59.2(8) . . . . ?
C17 C18 O7 C19 -176.4(8) . . . . ?
C17 C18 O7 K1 34.7(9) . . . . ?
C20 C19 O7 C18 177.3(7) . . . . ?
C20 C19 O7 K1 -32.7(9) . . . . ?
C19 C20 O8 C21 176.1(8) . . . . ?
C19 C20 O8 K1 -63.5(8) . . . . ?
C22 C21 O8 C20 178.0(7) . . . . ?
C22 C21 O8 K1 59.7(8) . . . . ?
C21 C22 O9 C23 -174.6(8) . . . . ?
C21 C22 O9 K1 34.6(9) . . . . ?
C24 C23 O9 C22 -179.6(8) . . . . ?
C24 C23 O9 K1 -27.7(10) . . . . ?
C23 C24 O10 C25 175.7(9) . . . . ?
C23 C24 O10 K1 -67.0(9) . . . . ?
C26 C25 O10 C24 178.7(9) . . . . ?
C26 C25 O10 K1 62.2(10) . . . . ?
K1 F1 Si1 O3 -50.6(5) . . . . ?
K1 F1 Si1 O2 131.0(4) . . . . ?
K1 F1 Si1 O4 -147.4(4) . . . . ?
K1 F1 Si1 O1 37.7(4) . . . . ?
C8 O3 Si1 F1 -94.5(11) . . . . ?
C8 O3 Si1 O2 83.9(12) . . . . ?
C8 O3 Si1 O4 -3.1(12) . . . . ?
C8 O3 Si1 O1 178.6(11) . . . . ?
C8 O3 Si1 K1 -133.0(11) . . . . ?
C7 O2 Si1 F1 -89.6(12) . . . . ?
C7 O2 Si1 O3 92.2(12) . . . . ?
C7 O2 Si1 O4 -173.7(12) . . . . ?
C7 O2 Si1 O1 0.1(12) . . . . ?
C7 O2 Si1 K1 -20.0(15) . . . . ?
C14 O4 Si1 F1 65.1(9) . . . . ?
C14 O4 Si1 O3 -47.1(9) . . . . ?
C14 O4 Si1 O2 -170.0(9) . . . . ?
C14 O4 Si1 K1 31.5(10) . . . . ?
C1 O1 Si1 F1 168.3(9) . . . . ?
K1 O1 Si1 F1 -39.1(4) . . . . ?
C1 O1 Si1 O3 -79.5(9) . . . . ?
K1 O1 Si1 O3 73.2(5) . . . . ?
C1 O1 Si1 O2 43.9(10) . . . . ?
K1 O1 Si1 O2 -163.5(5) . . . . ?
C1 O1 Si1 K1 -152.6(11) . . . . ?

_refine_diff_density_max         2.508
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.128

_shelxl_version_number           2013-4



# start Validation Reply Form
_vrf_DIFMX01_shelx               
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: cf. below
;
_vrf_PLAT097_shelx               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.51 eA-3  
RESPONSE: 

The six highest unrefined electron density peaks (Q peaks) are located at:
0.98 A from Si1 (Q1, 2.5 e A-3),
1.49 A from C8 (Q2, 1.8 e A-3),
1.12 A from O3 (Q3, 1.4 e A-3),
1.16 A from O2 (Q4, 1.2 e A-3),
1.12 A from Si1 (Q5, 1.1 e A-3) and
1.23 A from O4 (Q6, 1.0 e A-3).

Likely, the Q1 peak corresponds, according to W. Massa (Kristallstruktur-
bestimmung, Teubner Studienbuecher, 
Stuttgart, 1996) and W. Clegg (Crystal Structure Determination, Oxford 
University Press, 1998), to 
remaining density peaks with ca. 10% of the electron density of heavy 
atoms which are expected at distances between 0.6 and 1.2 A.  
Further Q peaks,  corresponds then
to usually observed unrefined electron density peaks.
;
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0171 Ang.  
RESPONSE: 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1817310'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H60 F K O11 Si, 2(C4 H8 O)'
_chemical_formula_sum            'C46 H76 F K O13 Si'
_chemical_formula_weight         923.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.7772(6)
_cell_length_b                   13.7838(6)
_cell_length_c                   14.2885(6)
_cell_angle_alpha                95.891(4)
_cell_angle_beta                 96.246(3)
_cell_angle_gamma                92.797(4)
_cell_volume                     2678.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120
_cell_measurement_reflns_used    6408
_cell_measurement_theta_min      3.2060
_cell_measurement_theta_max      65.9210


_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.569
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.87897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20665
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.130
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9210
_reflns_number_gt                7193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1159P)²+0.1935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9210
_refine_ls_number_parameters     624
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.43566(19) 0.8604(2) 0.7940(2) 0.0461(6) Uani 1 1 d . . . . .
H1A H 0.4800 0.8152 0.8205 0.055 Uiso 1 1 calc R U . . .
H1B H 0.4745 0.9097 0.7683 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3677(2) 0.80617(19) 0.71531(19) 0.0461(6) Uani 1 1 d . . . . .
C3 C 0.3797(2) 0.7115(2) 0.6767(2) 0.0585(7) Uani 1 1 d . . . . .
H3 H 0.4297 0.6761 0.7026 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3170(3) 0.6707(2) 0.5999(2) 0.0695(9) Uani 1 1 d . . . . .
H4 H 0.3242 0.6073 0.5736 0.083 Uiso 1 1 calc R U . . .
C5 C 0.2425(3) 0.7245(2) 0.5615(2) 0.0671(9) Uani 1 1 d . . . . .
H5 H 0.2019 0.6960 0.5086 0.081 Uiso 1 1 calc R U . . .
C6 C 0.2261(2) 0.8185(2) 0.59840(19) 0.0530(7) Uani 1 1 d . . . . .
C7 C 0.2894(2) 0.85823(18) 0.67925(18) 0.0432(6) Uani 1 1 d . . . . .
C8 C 0.1449(3) 0.8772(2) 0.5541(2) 0.0628(8) Uani 1 1 d . . . . .
C9 C 0.0687(3) 0.8981(3) 0.6243(2) 0.0683(9) Uani 1 1 d . . . . .
H9A H 0.1006 0.9326 0.6821 0.102 Uiso 1 1 calc R U . . .
H9B H 0.0386 0.8374 0.6374 0.102 Uiso 1 1 calc R U . . .
H9C H 0.0196 0.9371 0.5969 0.102 Uiso 1 1 calc R U . . .
C10 C 0.1877(3) 0.9737(3) 0.5271(2) 0.0737(10) Uani 1 1 d . . . . .
H10A H 0.2346 0.9604 0.4831 0.111 Uiso 1 1 calc R U . . .
H10B H 0.2194 1.0121 0.5829 0.111 Uiso 1 1 calc R U . . .
H10C H 0.1361 1.0090 0.4985 0.111 Uiso 1 1 calc R U . . .
C11 C 0.0894(4) 0.8218(3) 0.4632(2) 0.0869(12) Uani 1 1 d . . . . .
H11A H 0.1345 0.8074 0.4177 0.130 Uiso 1 1 calc R U . . .
H11B H 0.0401 0.8616 0.4373 0.130 Uiso 1 1 calc R U . . .
H11C H 0.0590 0.7620 0.4780 0.130 Uiso 1 1 calc R U . . .
C12 C 0.34652(17) 1.06936(18) 1.01792(17) 0.0379(5) Uani 1 1 d . . . . .
H12A H 0.4131 1.0550 1.0079 0.045 Uiso 1 1 calc R U . . .
H12B H 0.3409 1.0710 1.0851 0.045 Uiso 1 1 calc R U . . .
C13 C 0.32472(15) 1.16701(17) 0.98566(17) 0.0367(5) Uani 1 1 d . . . . .
C14 C 0.32581(16) 1.25220(19) 1.04715(18) 0.0417(5) Uani 1 1 d . . . . .
H14 H 0.3405 1.2503 1.1120 0.050 Uiso 1 1 calc R U . . .
C15 C 0.30518(18) 1.33955(19) 1.0122(2) 0.0476(6) Uani 1 1 d . . . . .
H15 H 0.3060 1.3965 1.0533 0.057 Uiso 1 1 calc R U . . .
C16 C 0.28316(19) 1.34175(19) 0.9153(2) 0.0477(6) Uani 1 1 d . . . . .
H16 H 0.2700 1.4012 0.8927 0.057 Uiso 1 1 calc R U . . .
C17 C 0.28000(16) 1.25896(17) 0.85065(18) 0.0391(5) Uani 1 1 d . . . . .
C18 C 0.30049(15) 1.17030(17) 0.88858(17) 0.0349(5) Uani 1 1 d . . . . .
C19 C 0.2556(2) 1.26235(19) 0.7434(2) 0.0490(6) Uani 1 1 d . . . . .
C20 C 0.2423(3) 1.3677(2) 0.7193(2) 0.0651(8) Uani 1 1 d . . . . .
H20A H 0.1900 1.3944 0.7510 0.098 Uiso 1 1 calc R U . . .
H20B H 0.2267 1.3674 0.6521 0.098 Uiso 1 1 calc R U . . .
H20C H 0.3017 1.4070 0.7398 0.098 Uiso 1 1 calc R U . . .
C21 C 0.1600(2) 1.2012(2) 0.7076(2) 0.0574(7) Uani 1 1 d . . . . .
H21A H 0.1080 1.2258 0.7410 0.086 Uiso 1 1 calc R U . . .
H21B H 0.1679 1.1342 0.7183 0.086 Uiso 1 1 calc R U . . .
H21C H 0.1442 1.2052 0.6410 0.086 Uiso 1 1 calc R U . . .
C22 C 0.3388(2) 1.2232(2) 0.6903(2) 0.0541(7) Uani 1 1 d . . . . .
H22A H 0.3225 1.2255 0.6236 0.081 Uiso 1 1 calc R U . . .
H22B H 0.3481 1.1569 0.7025 0.081 Uiso 1 1 calc R U . . .
H22C H 0.3980 1.2626 0.7116 0.081 Uiso 1 1 calc R U . . .
C23 C 0.2190(3) 0.6149(2) 0.8393(3) 0.0790(11) Uani 1 1 d . . . . .
H23A H 0.1960 0.5601 0.8703 0.095 Uiso 1 1 calc R U . . .
H23B H 0.2556 0.5900 0.7887 0.095 Uiso 1 1 calc R U . . .
C24 C 0.1346(3) 0.6664(2) 0.8000(3) 0.0693(9) Uani 1 1 d . . . . .
H24A H 0.1577 0.7236 0.7728 0.083 Uiso 1 1 calc R U . . .
H24B H 0.0954 0.6236 0.7505 0.083 Uiso 1 1 calc R U . . .
C25 C -0.0058(2) 0.7449(2) 0.8410(3) 0.0674(9) Uani 1 1 d . . . . .
H25A H -0.0467 0.7034 0.7916 0.081 Uiso 1 1 calc R U . . .
H25B H 0.0152 0.8036 0.8148 0.081 Uiso 1 1 calc R U . . .
C26 C -0.0620(2) 0.7709(3) 0.9212(3) 0.0689(9) Uani 1 1 d . . . . .
H26A H -0.1230 0.7977 0.8986 0.083 Uiso 1 1 calc R U . . .
H26B H -0.0773 0.7131 0.9515 0.083 Uiso 1 1 calc R U . . .
C27 C -0.0556(2) 0.8708(3) 1.0665(3) 0.0688(10) Uani 1 1 d . . . . .
H27A H -0.0677 0.8154 1.1013 0.083 Uiso 1 1 calc R U . . .
H27B H -0.1182 0.8949 1.0449 0.083 Uiso 1 1 calc R U . . .
C28 C 0.0037(3) 0.9481(3) 1.1288(3) 0.0684(9) Uani 1 1 d . . . . .
H28A H 0.0176 1.0025 1.0935 0.082 Uiso 1 1 calc R U . . .
H28B H -0.0324 0.9714 1.1804 0.082 Uiso 1 1 calc R U . . .
C29 C 0.1546(3) 0.9833(3) 1.2260(3) 0.0765(10) Uani 1 1 d . . . . .
H29A H 0.1206 1.0087 1.2784 0.092 Uiso 1 1 calc R U . . .
H29B H 0.1711 1.0372 1.1908 0.092 Uiso 1 1 calc R U . . .
C30 C 0.2460(3) 0.9392(3) 1.2631(3) 0.0792(10) Uani 1 1 d . . . . .
H30A H 0.2853 0.9862 1.3087 0.095 Uiso 1 1 calc R U . . .
H30B H 0.2297 0.8824 1.2945 0.095 Uiso 1 1 calc R U . . .
C31 C 0.3900(3) 0.8725(3) 1.2151(3) 0.0823(12) Uani 1 1 d . . . . .
H31A H 0.3791 0.8185 1.2519 0.099 Uiso 1 1 calc R U . . .
H31B H 0.4324 0.9223 1.2546 0.099 Uiso 1 1 calc R U . . .
C32 C 0.4371(2) 0.8384(3) 1.1311(3) 0.0820(12) Uani 1 1 d . . . . .
H32A H 0.4410 0.8904 1.0904 0.098 Uiso 1 1 calc R U . . .
H32B H 0.5030 0.8208 1.1504 0.098 Uiso 1 1 calc R U . . .
C33 C 0.4287(2) 0.7164(3) 1.0027(3) 0.0871(15) Uani 1 1 d . . . . .
H33A H 0.4895 0.6895 1.0256 0.105 Uiso 1 1 calc R U . . .
H33B H 0.4439 0.7674 0.9637 0.105 Uiso 1 1 calc R U . . .
C35 C 0.1293(6) 0.5777(3) 1.0829(4) 0.127(2) Uani 1 1 d D U . . .
H35A H 0.1850 0.5373 1.0879 0.153 Uiso 0.536(18) 1 calc R U P A 1
H35B H 0.1071 0.5805 1.0165 0.153 Uiso 0.536(18) 1 calc R U P A 1
H35C H 0.1876 0.5514 1.0602 0.153 Uiso 0.464(18) 1 calc R U P A 2
H35D H 0.0819 0.5819 1.0283 0.153 Uiso 0.464(18) 1 calc R U P A 2
C34 C 0.3633(3) 0.6386(3) 0.9458(4) 0.0864(14) Uani 1 1 d . . . . .
H34A H 0.3971 0.6067 0.8962 0.104 Uiso 1 1 calc R U . . .
H34B H 0.3440 0.5899 0.9857 0.104 Uiso 1 1 calc R U . . .
C36 C 0.0486(18) 0.5394(14) 1.1340(8) 0.208(12) Uani 0.536(18) 1 d D U P A 1
H36A H -0.0146 0.5543 1.1038 0.249 Uiso 0.536(18) 1 calc R U P A 1
H36B H 0.0501 0.4691 1.1343 0.249 Uiso 0.536(18) 1 calc R U P A 1
C37 C 0.0665(12) 0.5895(7) 1.2329(10) 0.130(6) Uani 0.536(18) 1 d D U P A 1
H37A H 0.0062 0.5989 1.2611 0.156 Uiso 0.536(18) 1 calc R U P A 1
H37B H 0.1109 0.5554 1.2736 0.156 Uiso 0.536(18) 1 calc R U P A 1
C36' C 0.0893(9) 0.5119(7) 1.1440(13) 0.128(6) Uani 0.464(18) 1 d D U P A 2
H36C H 0.1371 0.4950 1.1938 0.154 Uiso 0.464(18) 1 calc R U P A 2
H36D H 0.0550 0.4536 1.1097 0.154 Uiso 0.464(18) 1 calc R U P A 2
C37' C 0.0223(6) 0.5875(6) 1.1776(10) 0.076(4) Uani 0.464(18) 1 d D U P A 2
H37C H -0.0112 0.5686 1.2298 0.091 Uiso 0.464(18) 1 calc R U P A 2
H37D H -0.0248 0.6038 1.1269 0.091 Uiso 0.464(18) 1 calc R U P A 2
C38 C 0.1089(4) 0.6762(3) 1.2117(3) 0.0952(14) Uani 1 1 d D U . . .
H38A H 0.0590 0.7233 1.2072 0.114 Uiso 0.536(18) 1 calc R U P A 1
H38B H 0.1576 0.7013 1.2639 0.114 Uiso 0.536(18) 1 calc R U P A 1
H38C H 0.0820 0.7392 1.2254 0.114 Uiso 0.464(18) 1 calc R U P A 2
H38D H 0.1528 0.6619 1.2656 0.114 Uiso 0.464(18) 1 calc R U P A 2
C39 C 0.3703(4) 0.5697(4) 0.2397(4) 0.1021(15) Uani 1 1 d D . . . .
H39A H 0.3234 0.5141 0.2354 0.122 Uiso 1 1 calc R U . . .
H39B H 0.3408 0.6205 0.2060 0.122 Uiso 1 1 calc R U . . .
C40 C 0.4587(3) 0.5418(4) 0.2027(4) 0.1060(16) Uani 1 1 d D . . . .
H40A H 0.4435 0.4960 0.1461 0.127 Uiso 1 1 calc R U . . .
H40B H 0.4944 0.5988 0.1862 0.127 Uiso 1 1 calc R U . . .
C41 C 0.5135(3) 0.4997(3) 0.2698(3) 0.0729(9) Uani 1 1 d D . . . .
H41A H 0.4956 0.4302 0.2642 0.088 Uiso 1 1 calc R U . . .
H41B H 0.5821 0.5080 0.2610 0.088 Uiso 1 1 calc R U . . .
C42 C 0.4990(4) 0.5413(4) 0.3568(4) 0.1020(15) Uani 1 1 d D . . . .
H42A H 0.5569 0.5810 0.3851 0.122 Uiso 1 1 calc R U . . .
H42B H 0.4867 0.4909 0.3975 0.122 Uiso 1 1 calc R U . . .
O13 O 0.2932(15) 0.2179(7) 0.3141(10) 0.178(6) Uani 0.539(11) 1 d D U P B 3
C43 C 0.3103(10) 0.3256(6) 0.3166(8) 0.107(4) Uani 0.539(11) 1 d D U P B 3
H43A H 0.3790 0.3427 0.3134 0.129 Uiso 0.539(11) 1 calc R U P B 3
H43B H 0.2722 0.3492 0.2633 0.129 Uiso 0.539(11) 1 calc R U P B 3
C44 C 0.2814(17) 0.3670(9) 0.4023(13) 0.208(11) Uani 0.539(11) 1 d D U P B 3
H44A H 0.2483 0.4262 0.3924 0.249 Uiso 0.539(11) 1 calc R U P B 3
H44B H 0.3383 0.3837 0.4483 0.249 Uiso 0.539(11) 1 calc R U P B 3
C45 C 0.2159(16) 0.2968(10) 0.4372(14) 0.158(7) Uani 0.539(11) 1 d D U P B 3
H45A H 0.2250 0.3012 0.5058 0.190 Uiso 0.539(11) 1 calc R U P B 3
H45B H 0.1481 0.3066 0.4162 0.190 Uiso 0.539(11) 1 calc R U P B 3
C46 C 0.2442(11) 0.2071(8) 0.3966(8) 0.127(5) Uani 0.539(11) 1 d D U P B 3
H46A H 0.1868 0.1628 0.3792 0.152 Uiso 0.539(11) 1 calc R U P B 3
H46B H 0.2875 0.1786 0.4431 0.152 Uiso 0.539(11) 1 calc R U P B 3
O13' O 0.2461(11) 0.244(2) 0.2936(13) 0.298(15) Uani 0.461(11) 1 d D U P B 4
C43' C 0.3531(10) 0.249(2) 0.3230(11) 0.174(10) Uani 0.461(11) 1 d D U P B 4
H43C H 0.3786 0.1849 0.3180 0.208 Uiso 0.461(11) 1 calc R U P B 4
H43D H 0.3879 0.2906 0.2851 0.208 Uiso 0.461(11) 1 calc R U P B 4
C44' C 0.3606(9) 0.2907(16) 0.4185(9) 0.153(7) Uani 0.461(11) 1 d D U P B 4
H44C H 0.3890 0.2446 0.4589 0.183 Uiso 0.461(11) 1 calc R U P B 4
H44D H 0.4041 0.3491 0.4267 0.183 Uiso 0.461(11) 1 calc R U P B 4
C45' C 0.2696(11) 0.3146(19) 0.4464(13) 0.148(7) Uani 0.461(11) 1 d D U P B 4
H45C H 0.2584 0.3828 0.4409 0.177 Uiso 0.461(11) 1 calc R U P B 4
H45D H 0.2643 0.3011 0.5110 0.177 Uiso 0.461(11) 1 calc R U P B 4
C46' C 0.1987(11) 0.2474(19) 0.3760(15) 0.190(9) Uani 0.461(11) 1 d D U P B 4
H46C H 0.1907 0.1830 0.3968 0.228 Uiso 0.461(11) 1 calc R U P B 4
H46D H 0.1353 0.2746 0.3663 0.228 Uiso 0.461(11) 1 calc R U P B 4
O1 O 0.38683(12) 0.90660(12) 0.86783(12) 0.0399(4) Uani 1 1 d . . . . .
O2 O 0.28048(13) 0.94863(12) 0.72251(11) 0.0401(4) Uani 1 1 d . . . . .
O3 O 0.28068(11) 0.99534(12) 0.96719(11) 0.0370(4) Uani 1 1 d . . . . .
O4 O 0.29912(12) 1.08785(11) 0.82796(11) 0.0382(4) Uani 1 1 d . . . . .
O5 O 0.27975(17) 0.68113(15) 0.90545(18) 0.0660(6) Uani 1 1 d . . . . .
O6 O 0.07743(16) 0.69461(14) 0.87347(16) 0.0595(5) Uani 1 1 d . . . . .
O7 O -0.00536(12) 0.84095(15) 0.98697(16) 0.0543(5) Uani 1 1 d . . . . .
O8 O 0.09264(15) 0.91136(15) 1.16578(15) 0.0563(5) Uani 1 1 d . . . . .
O9 O 0.29856(16) 0.91189(17) 1.18617(15) 0.0636(6) Uani 1 1 d . . . . .
O10 O 0.38209(14) 0.75663(18) 1.08116(19) 0.0696(7) Uani 1 1 d . . . . .
O11 O 0.1529(2) 0.67037(18) 1.1294(2) 0.0794(7) Uani 1 1 d D U . . .
O12 O 0.4058(6) 0.6087(5) 0.3467(5) 0.227(4) Uani 1 1 d D . . . .
F1 F 0.18385(10) 0.90640(10) 0.84307(9) 0.0398(3) Uani 1 1 d . . . . .
Si1 Si 0.28850(4) 0.96916(4) 0.84771(4) 0.03355(17) Uani 1 1 d . . . . .
K1 K 0.19667(3) 0.82511(4) 1.01729(4) 0.04075(16) 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 O1 1.425(3) . ?
C1 C2 1.493(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.388(4) . ?
C2 C7 1.405(4) . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.414(4) . ?
C6 C8 1.532(5) . ?
C7 O2 1.350(3) . ?
C8 C10 1.530(5) . ?
C8 C11 1.543(4) . ?
C8 C9 1.546(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O3 1.416(3) . ?
C12 C13 1.500(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.391(4) . ?
C13 C18 1.397(3) . ?
C14 C15 1.381(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.415(3) . ?
C17 C19 1.539(4) . ?
C18 O4 1.354(3) . ?
C19 C22 1.532(4) . ?
C19 C21 1.539(4) . ?
C19 C20 1.542(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O5 1.416(5) . ?
C23 C24 1.479(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O6 1.414(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O6 1.428(4) . ?
C25 C26 1.475(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O7 1.416(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O7 1.430(4) . ?
C27 C28 1.469(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O8 1.418(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 O8 1.427(5) . ?
C29 C30 1.493(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O9 1.411(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O9 1.432(4) . ?
C31 C32 1.471(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O10 1.410(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 O10 1.428(5) . ?
C33 C34 1.481(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C35 O11 1.385(6) . ?
C35 C36' 1.452(13) . ?
C35 C36 1.500(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C35 H35D 0.9700 . ?
C34 O5 1.411(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C36 C37 1.498(15) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.381(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C36' C37' 1.502(13) . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
C37' C38 1.663(10) . ?
C37' H37C 0.9700 . ?
C37' H37D 0.9700 . ?
C38 O11 1.377(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C38 H38D 0.9700 . ?
C39 C40 1.434(6) . ?
C39 O12 1.584(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.351(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.355(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O12 1.624(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
O13 C46 1.438(12) . ?
O13 C43 1.488(11) . ?
C43 C44 1.403(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.452(13) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.401(14) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
O13' C46' 1.404(16) . ?
O13' C43' 1.485(17) . ?
C43' C44' 1.414(15) . ?
C43' H43C 0.9700 . ?
C43' H43D 0.9700 . ?
C44' C45' 1.400(15) . ?
C44' H44C 0.9700 . ?
C44' H44D 0.9700 . ?
C45' C46' 1.527(16) . ?
C45' H45C 0.9700 . ?
C45' H45D 0.9700 . ?
C46' H46C 0.9700 . ?
C46' H46D 0.9700 . ?
O1 Si1 1.6558(16) . ?
O2 Si1 1.7727(17) . ?
O3 Si1 1.7244(17) . ?
O3 K1 2.7600(16) . ?
O4 Si1 1.6906(16) . ?
O5 K1 2.788(2) . ?
O6 K1 2.894(2) . ?
O7 K1 2.7927(18) . ?
O8 K1 2.877(2) . ?
O9 K1 2.780(2) . ?
O10 K1 2.856(2) . ?
O11 K1 2.875(2) . ?
F1 Si1 1.6361(14) . ?
F1 K1 2.8248(14) . ?
Si1 K1 3.5810(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 113.5(2) . . ?
O1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
O1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C7 120.5(3) . . ?
C3 C2 C1 124.0(3) . . ?
C7 C2 C1 115.5(2) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 123.1(3) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C7 116.3(3) . . ?
C5 C6 C8 122.4(3) . . ?
C7 C6 C8 121.4(3) . . ?
O2 C7 C2 117.1(2) . . ?
O2 C7 C6 122.1(2) . . ?
C2 C7 C6 120.8(2) . . ?
C10 C8 C6 110.5(3) . . ?
C10 C8 C11 107.1(3) . . ?
C6 C8 C11 112.3(3) . . ?
C10 C8 C9 109.7(3) . . ?
C6 C8 C9 110.1(2) . . ?
C11 C8 C9 106.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C13 110.38(18) . . ?
O3 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
O3 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C18 119.4(2) . . ?
C14 C13 C12 123.5(2) . . ?
C18 C13 C12 117.1(2) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 122.8(2) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 116.4(2) . . ?
C16 C17 C19 122.3(2) . . ?
C18 C17 C19 121.3(2) . . ?
O4 C18 C13 120.0(2) . . ?
O4 C18 C17 118.4(2) . . ?
C13 C18 C17 121.6(2) . . ?
C22 C19 C21 109.7(2) . . ?
C22 C19 C17 110.5(2) . . ?
C21 C19 C17 110.0(2) . . ?
C22 C19 C20 107.2(2) . . ?
C21 C19 C20 108.0(2) . . ?
C17 C19 C20 111.5(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 C24 108.9(3) . . ?
O5 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
O5 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O6 C24 C23 109.0(3) . . ?
O6 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
O6 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O6 C25 C26 109.1(3) . . ?
O6 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
O6 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O7 C26 C25 108.9(2) . . ?
O7 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
O7 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O7 C27 C28 109.7(2) . . ?
O7 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O7 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
O8 C28 C27 110.0(3) . . ?
O8 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
O8 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
O8 C29 C30 109.9(3) . . ?
O8 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
O8 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O9 C30 C29 108.4(3) . . ?
O9 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
O9 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O9 C31 C32 109.7(3) . . ?
O9 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
O9 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O10 C32 C31 109.5(3) . . ?
O10 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
O10 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
O10 C33 C34 109.7(3) . . ?
O10 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
O10 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O11 C35 C36' 111.9(7) . . ?
O11 C35 C36 103.3(7) . . ?
O11 C35 H35A 111.1 . . ?
C36 C35 H35A 111.1 . . ?
O11 C35 H35B 111.1 . . ?
C36 C35 H35B 111.1 . . ?
H35A C35 H35B 109.1 . . ?
O11 C35 H35C 109.2 . . ?
C36' C35 H35C 109.2 . . ?
O11 C35 H35D 109.2 . . ?
C36' C35 H35D 109.2 . . ?
H35C C35 H35D 107.9 . . ?
O5 C34 C33 108.7(3) . . ?
O5 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
O5 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C37 C36 C35 105.9(10) . . ?
C37 C36 H36A 110.6 . . ?
C35 C36 H36A 110.6 . . ?
C37 C36 H36B 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C38 C37 C36 97.6(9) . . ?
C38 C37 H37A 112.2 . . ?
C36 C37 H37A 112.2 . . ?
C38 C37 H37B 112.2 . . ?
C36 C37 H37B 112.2 . . ?
H37A C37 H37B 109.8 . . ?
C35 C36' C37' 91.0(7) . . ?
C35 C36' H36C 113.5 . . ?
C37' C36' H36C 113.5 . . ?
C35 C36' H36D 113.5 . . ?
C37' C36' H36D 113.5 . . ?
H36C C36' H36D 110.8 . . ?
C36' C37' C38 96.3(7) . . ?
C36' C37' H37C 112.5 . . ?
C38 C37' H37C 112.5 . . ?
C36' C37' H37D 112.5 . . ?
C38 C37' H37D 112.5 . . ?
H37C C37' H37D 110.0 . . ?
O11 C38 C37 115.5(6) . . ?
O11 C38 C37' 97.3(5) . . ?
O11 C38 H38A 108.4 . . ?
C37 C38 H38A 108.4 . . ?
O11 C38 H38B 108.4 . . ?
C37 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
O11 C38 H38C 112.3 . . ?
C37' C38 H38C 112.3 . . ?
O11 C38 H38D 112.3 . . ?
C37' C38 H38D 112.3 . . ?
H38C C38 H38D 109.9 . . ?
C40 C39 O12 103.4(5) . . ?
C40 C39 H39A 111.1 . . ?
O12 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
O12 C39 H39B 111.1 . . ?
H39A C39 H39B 109.0 . . ?
C41 C40 C39 108.3(5) . . ?
C41 C40 H40A 110.0 . . ?
C39 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
C42 C41 C40 109.8(4) . . ?
C42 C41 H41A 109.7 . . ?
C40 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 O12 108.9(4) . . ?
C41 C42 H42A 109.9 . . ?
O12 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
O12 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C46 O13 C43 103.4(8) . . ?
C44 C43 O13 106.6(9) . . ?
C44 C43 H43A 110.4 . . ?
O13 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
O13 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C43 C44 C45 108.9(10) . . ?
C43 C44 H44A 109.9 . . ?
C45 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
C45 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C46 C45 C44 102.7(10) . . ?
C46 C45 H45A 111.2 . . ?
C44 C45 H45A 111.2 . . ?
C46 C45 H45B 111.2 . . ?
C44 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?
C45 C46 O13 111.9(9) . . ?
C45 C46 H46A 109.2 . . ?
O13 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
O13 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C46' O13' C43' 107.7(14) . . ?
C44' C43' O13' 102.8(13) . . ?
C44' C43' H43C 111.2 . . ?
O13' C43' H43C 111.2 . . ?
C44' C43' H43D 111.2 . . ?
O13' C43' H43D 111.2 . . ?
H43C C43' H43D 109.1 . . ?
C45' C44' C43' 112.2(12) . . ?
C45' C44' H44C 109.2 . . ?
C43' C44' H44C 109.2 . . ?
C45' C44' H44D 109.2 . . ?
C43' C44' H44D 109.2 . . ?
H44C C44' H44D 107.9 . . ?
C44' C45' C46' 102.2(12) . . ?
C44' C45' H45C 111.3 . . ?
C46' C45' H45C 111.3 . . ?
C44' C45' H45D 111.3 . . ?
C46' C45' H45D 111.3 . . ?
H45C C45' H45D 109.2 . . ?
O13' C46' C45' 102.0(14) . . ?
O13' C46' H46C 111.4 . . ?
C45' C46' H46C 111.4 . . ?
O13' C46' H46D 111.4 . . ?
C45' C46' H46D 111.4 . . ?
H46C C46' H46D 109.2 . . ?
C1 O1 Si1 123.08(15) . . ?
C7 O2 Si1 120.35(15) . . ?
C12 O3 Si1 117.62(14) . . ?
C12 O3 K1 132.58(13) . . ?
Si1 O3 K1 103.56(7) . . ?
C18 O4 Si1 130.34(15) . . ?
C34 O5 C23 112.9(3) . . ?
C34 O5 K1 118.1(3) . . ?
C23 O5 K1 119.8(2) . . ?
C24 O6 C25 112.4(3) . . ?
C24 O6 K1 108.70(19) . . ?
C25 O6 K1 107.86(17) . . ?
C26 O7 C27 112.2(2) . . ?
C26 O7 K1 118.77(18) . . ?
C27 O7 K1 118.29(18) . . ?
C28 O8 C29 112.9(3) . . ?
C28 O8 K1 111.56(19) . . ?
C29 O8 K1 110.19(18) . . ?
C30 O9 C31 112.7(3) . . ?
C30 O9 K1 118.9(2) . . ?
C31 O9 K1 116.4(2) . . ?
C32 O10 C33 111.6(3) . . ?
C32 O10 K1 105.95(18) . . ?
C33 O10 K1 110.5(2) . . ?
C38 O11 C35 107.3(3) . . ?
C38 O11 K1 128.1(2) . . ?
C35 O11 K1 117.9(3) . . ?
C39 O12 C42 95.7(4) . . ?
Si1 F1 K1 103.56(6) . . ?
F1 Si1 O1 115.24(8) . . ?
F1 Si1 O4 123.92(8) . . ?
O1 Si1 O4 120.77(9) . . ?
F1 Si1 O3 86.51(7) . . ?
O1 Si1 O3 92.05(8) . . ?
O4 Si1 O3 94.09(8) . . ?
F1 Si1 O2 88.90(8) . . ?
O1 Si1 O2 95.64(8) . . ?
O4 Si1 O2 83.22(8) . . ?
O3 Si1 O2 172.17(8) . . ?
F1 Si1 K1 50.07(5) . . ?
O1 Si1 K1 82.94(6) . . ?
O4 Si1 K1 138.64(6) . . ?
O3 Si1 K1 48.53(6) . . ?
O2 Si1 K1 131.09(6) . . ?
O3 K1 O9 76.53(6) . . ?
O3 K1 O5 102.59(6) . . ?
O9 K1 O5 120.40(8) . . ?
O3 K1 O7 106.08(5) . . ?
O9 K1 O7 118.86(7) . . ?
O5 K1 O7 118.30(8) . . ?
O3 K1 F1 48.71(4) . . ?
O9 K1 F1 125.19(5) . . ?
O5 K1 F1 79.55(5) . . ?
O7 K1 F1 80.43(5) . . ?
O3 K1 O10 92.58(6) . . ?
O9 K1 O10 60.69(8) . . ?
O5 K1 O10 59.83(8) . . ?
O7 K1 O10 160.84(6) . . ?
F1 K1 O10 116.23(5) . . ?
O3 K1 O11 159.90(7) . . ?
O9 K1 O11 83.58(8) . . ?
O5 K1 O11 84.88(7) . . ?
O7 K1 O11 85.98(7) . . ?
F1 K1 O11 151.22(7) . . ?
O10 K1 O11 74.88(7) . . ?
O3 K1 O8 97.91(6) . . ?
O9 K1 O8 59.76(7) . . ?
O5 K1 O8 158.87(6) . . ?
O7 K1 O8 59.43(7) . . ?
F1 K1 O8 118.64(5) . . ?
O10 K1 O8 114.55(7) . . ?
O11 K1 O8 74.07(7) . . ?
O3 K1 O6 118.96(6) . . ?
O9 K1 O6 164.51(6) . . ?
O5 K1 O6 58.87(7) . . ?
O7 K1 O6 59.44(7) . . ?
F1 K1 O6 70.29(5) . . ?
O10 K1 O6 115.23(8) . . ?
O11 K1 O6 80.94(7) . . ?
O8 K1 O6 114.65(7) . . ?
O3 K1 Si1 27.91(4) . . ?
O9 K1 Si1 101.95(5) . . ?
O5 K1 Si1 79.93(5) . . ?
O7 K1 Si1 103.38(4) . . ?
F1 K1 Si1 26.37(3) . . ?
O10 K1 Si1 95.14(4) . . ?
O11 K1 Si1 164.61(6) . . ?
O8 K1 Si1 121.18(4) . . ?
O6 K1 Si1 93.20(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -132.4(3) . . . . ?
O1 C1 C2 C7 49.2(3) . . . . ?
C7 C2 C3 C4 3.0(4) . . . . ?
C1 C2 C3 C4 -175.3(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C4 C5 C6 C8 178.9(3) . . . . ?
C3 C2 C7 O2 177.8(2) . . . . ?
C1 C2 C7 O2 -3.8(3) . . . . ?
C3 C2 C7 C6 -5.0(4) . . . . ?
C1 C2 C7 C6 173.4(2) . . . . ?
C5 C6 C7 O2 -179.3(3) . . . . ?
C8 C6 C7 O2 1.4(4) . . . . ?
C5 C6 C7 C2 3.7(4) . . . . ?
C8 C6 C7 C2 -175.6(3) . . . . ?
C5 C6 C8 C10 -122.5(3) . . . . ?
C7 C6 C8 C10 56.8(4) . . . . ?
C5 C6 C8 C11 -2.9(5) . . . . ?
C7 C6 C8 C11 176.4(3) . . . . ?
C5 C6 C8 C9 116.2(3) . . . . ?
C7 C6 C8 C9 -64.6(4) . . . . ?
O3 C12 C13 C14 138.3(2) . . . . ?
O3 C12 C13 C18 -40.4(3) . . . . ?
C18 C13 C14 C15 -1.4(3) . . . . ?
C12 C13 C14 C15 179.8(2) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C15 C16 C17 C19 -179.9(2) . . . . ?
C14 C13 C18 O4 -180.0(2) . . . . ?
C12 C13 C18 O4 -1.1(3) . . . . ?
C14 C13 C18 C17 2.1(3) . . . . ?
C12 C13 C18 C17 -179.1(2) . . . . ?
C16 C17 C18 O4 -179.4(2) . . . . ?
C19 C17 C18 O4 0.6(3) . . . . ?
C16 C17 C18 C13 -1.4(3) . . . . ?
C19 C17 C18 C13 178.6(2) . . . . ?
C16 C17 C19 C22 122.5(3) . . . . ?
C18 C17 C19 C22 -57.5(3) . . . . ?
C16 C17 C19 C21 -116.4(3) . . . . ?
C18 C17 C19 C21 63.7(3) . . . . ?
C16 C17 C19 C20 3.4(4) . . . . ?
C18 C17 C19 C20 -176.6(2) . . . . ?
O5 C23 C24 O6 -64.6(3) . . . . ?
O6 C25 C26 O7 66.7(3) . . . . ?
O7 C27 C28 O8 -63.3(3) . . . . ?
O8 C29 C30 O9 65.1(4) . . . . ?
O9 C31 C32 O10 -67.9(4) . . . . ?
O10 C33 C34 O5 65.2(4) . . . . ?
O11 C35 C36 C37 -29(2) . . . . ?
C36' C35 C36 C37 84(2) . . . . ?
C35 C36 C37 C38 31(2) . . . . ?
O11 C35 C36' C37' 46.8(11) . . . . ?
C36 C35 C36' C37' -29.4(14) . . . . ?
C35 C36' C37' C38 -54.0(10) . . . . ?
C36 C37 C38 O11 -25.1(18) . . . . ?
C36 C37 C38 C37' 38.5(14) . . . . ?
C36' C37' C38 O11 50.7(10) . . . . ?
C36' C37' C38 C37 -74.7(11) . . . . ?
O12 C39 C40 C41 39.1(6) . . . . ?
C39 C40 C41 C42 -32.7(6) . . . . ?
C40 C41 C42 O12 11.5(6) . . . . ?
C46 O13 C43 C44 6(2) . . . . ?
O13 C43 C44 C45 -20(2) . . . . ?
C43 C44 C45 C46 26(2) . . . . ?
C44 C45 C46 O13 -22(3) . . . . ?
C43 O13 C46 C45 10(2) . . . . ?
C46' O13' C43' C44' -21(4) . . . . ?
O13' C43' C44' C45' -3(4) . . . . ?
C43' C44' C45' C46' 23(3) . . . . ?
C43' O13' C46' C45' 34(3) . . . . ?
C44' C45' C46' O13' -35(3) . . . . ?
C2 C1 O1 Si1 -44.4(3) . . . . ?
C2 C7 O2 Si1 -47.1(3) . . . . ?
C6 C7 O2 Si1 135.7(2) . . . . ?
C13 C12 O3 Si1 66.9(2) . . . . ?
C13 C12 O3 K1 -145.93(15) . . . . ?
C13 C18 O4 Si1 21.2(3) . . . . ?
C17 C18 O4 Si1 -160.77(17) . . . . ?
C33 C34 O5 C23 171.9(3) . . . . ?
C33 C34 O5 K1 -41.1(3) . . . . ?
C24 C23 O5 C34 -179.1(3) . . . . ?
C24 C23 O5 K1 34.6(3) . . . . ?
C23 C24 O6 C25 -179.9(2) . . . . ?
C23 C24 O6 K1 60.7(3) . . . . ?
C26 C25 O6 C24 179.5(2) . . . . ?
C26 C25 O6 K1 -60.7(3) . . . . ?
C25 C26 O7 C27 179.3(3) . . . . ?
C25 C26 O7 K1 -36.8(3) . . . . ?
C28 C27 O7 C26 -176.1(3) . . . . ?
C28 C27 O7 K1 39.8(3) . . . . ?
C27 C28 O8 C29 179.1(3) . . . . ?
C27 C28 O8 K1 54.4(3) . . . . ?
C30 C29 O8 C28 179.3(3) . . . . ?
C30 C29 O8 K1 -55.2(3) . . . . ?
C29 C30 O9 C31 177.4(3) . . . . ?
C29 C30 O9 K1 -41.2(4) . . . . ?
C32 C31 O9 C30 175.5(3) . . . . ?
C32 C31 O9 K1 33.1(3) . . . . ?
C31 C32 O10 C33 -175.7(3) . . . . ?
C31 C32 O10 K1 63.9(3) . . . . ?
C34 C33 O10 C32 -173.2(3) . . . . ?
C34 C33 O10 K1 -55.6(3) . . . . ?
C37 C38 O11 C35 8.3(10) . . . . ?
C37' C38 O11 C35 -22.4(6) . . . . ?
C37 C38 O11 K1 158.5(9) . . . . ?
C37' C38 O11 K1 127.7(4) . . . . ?
C36' C35 O11 C38 -14.2(9) . . . . ?
C36 C35 O11 C38 13.2(11) . . . . ?
C36' C35 O11 K1 -167.9(6) . . . . ?
C36 C35 O11 K1 -140.5(10) . . . . ?
C40 C39 O12 C42 -28.1(5) . . . . ?
C41 C42 O12 C39 11.1(6) . . . . ?
K1 F1 Si1 O1 55.13(9) . . . . ?
K1 F1 Si1 O4 -128.08(8) . . . . ?
K1 F1 Si1 O3 -35.49(7) . . . . ?
K1 F1 Si1 O2 150.86(7) . . . . ?
C1 O1 Si1 F1 92.66(19) . . . . ?
C1 O1 Si1 O4 -84.2(2) . . . . ?
C1 O1 Si1 O3 179.77(18) . . . . ?
C1 O1 Si1 O2 1.22(19) . . . . ?
C1 O1 Si1 K1 132.01(18) . . . . ?
C18 O4 Si1 F1 88.6(2) . . . . ?
C18 O4 Si1 O1 -94.8(2) . . . . ?
C18 O4 Si1 O3 0.1(2) . . . . ?
C18 O4 Si1 O2 172.68(19) . . . . ?
C18 O4 Si1 K1 22.6(2) . . . . ?
C12 O3 Si1 F1 -167.80(16) . . . . ?
K1 O3 Si1 F1 36.46(7) . . . . ?
C12 O3 Si1 O1 77.03(17) . . . . ?
K1 O3 Si1 O1 -78.71(8) . . . . ?
C12 O3 Si1 O4 -44.02(17) . . . . ?
K1 O3 Si1 O4 160.24(7) . . . . ?
C12 O3 Si1 K1 155.74(19) . . . . ?
C7 O2 Si1 F1 -69.19(19) . . . . ?
C7 O2 Si1 O1 46.07(19) . . . . ?
C7 O2 Si1 O4 166.46(19) . . . . ?
C7 O2 Si1 K1 -39.5(2) . . . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4




# start Validation Reply Form
_vrf_PLAT411_shelx               
;
PROBLEM: Short Inter H...H Contact  H3     ..  H41A    ..       1.90 Ang.  
RESPONSE: The hydrogen atoms H41A and H41B belongs both to a THF
packing solvent molecule. Shorter than expected intermolecular
distances indicate, that this THF molecule is most likely disordered.
However, all trials to apply different models of disorder for this
THF molecule gave non-reliable results.
;
_vrf_PLAT413_shelx               
;
PROBLEM: Short Inter XH3 .. XHn     H20C   ..  H41B    ..       1.94 Ang.  
RESPONSE: cf. above
;
# end Validation Reply Form
