# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_horst20
_database_code_depnum_ccdc_archive 'CCDC 1520265'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_audit_creation_date             2016-11-24
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 F6 Si3'
_chemical_formula_sum            'C16 H14 F6 Si3'
_chemical_formula_weight         404.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H14 F6 Si3'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.69282(16)
_cell_length_b                   12.4642(2)
_cell_length_c                   22.3387(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.414(2)
_cell_angle_gamma                90
_cell_volume                     1843.44(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11668
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.7870
_cell_measurement_theta_min      3.9470
_exptl_absorpt_coefficient_mu    2.896
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.2053
_exptl_crystal_size_mid          0.0697
_exptl_crystal_size_min          0.0311
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28241
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.123
_diffrn_reflns_theta_min         4.001
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -103.00  -47.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000 -164.0000   35.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00   32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega  -56.00   27.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega   15.00   95.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
  5 omega   90.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   81.00  106.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   60.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega   26.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
  9 omega   90.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   55.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988 -178.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
 11 omega   13.00   56.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
 12 omega   13.00   45.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 13 omega   13.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
 14 omega   13.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 15 omega   24.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
 16 omega   23.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 17 omega   81.00  151.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
 18 omega   35.00  108.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
 19 omega   84.00  156.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   64.0000  -50.6529 72

#__ type_ start__ end____ width___ exp.time_
 20 omega   82.00  154.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 72

#__ type_ start__ end____ width___ exp.time_
 21 omega   85.00  112.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 22 omega   85.00  120.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
 23 omega  129.00  156.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   55.0000 -100.4956 27

#__ type_ start__ end____ width___ exp.time_
 24 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   32.00   92.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
 26 omega   41.00   92.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 27 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 28 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
 29 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   59.0000   37.2582 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   81.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega  113.00  156.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
 33 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   85.00  125.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
 36 omega   86.00  115.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   55.0000 -100.4956 29

#__ type_ start__ end____ width___ exp.time_
 37 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   82.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 39 omega   32.00   67.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 40 omega   85.00  110.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 42 omega  147.00  173.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   34.00  108.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
 44 omega   32.00   86.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 45 omega   86.00  113.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 46 omega   81.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 47 omega   41.00  122.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
 48 omega   89.00  156.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -60.0000 67

#__ type_ start__ end____ width___ exp.time_
 49 omega  120.00  147.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 50 omega   89.00  115.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 51 omega   84.00  110.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   66.0000 -121.8190 26

#__ type_ start__ end____ width___ exp.time_
 52 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   59.0000    4.6718 26

#__ type_ start__ end____ width___ exp.time_
 53 omega   83.00  150.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   67.0000   43.6366 67

#__ type_ start__ end____ width___ exp.time_
 54 omega   89.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   52.0000   77.3205 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0969290000
_diffrn_orient_matrix_UB_12      0.0839769000
_diffrn_orient_matrix_UB_13      0.0459820000
_diffrn_orient_matrix_UB_21      -0.0805930000
_diffrn_orient_matrix_UB_22      -0.0613358000
_diffrn_orient_matrix_UB_23      0.0513453000
_diffrn_orient_matrix_UB_31      0.1955008000
_diffrn_orient_matrix_UB_32      -0.0668364000
_diffrn_orient_matrix_UB_33      0.0106033000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3184
_reflns_number_total             3633
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Disorder of F1, F2 and F3 over two sites (76:24).
 Disorder of Si3, F4, F5, F6 and C4 over two sites (83:17).
 The distances of Si3A and F4A and Si3B and F4B were restrained 
 to be equal (SADI).
 All anisotropic displacement parameters of corresponding disordered atoms were
 constrained with EADP.
 
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+1.1727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Si1 Si 0.21115(7) 0.73766(4) 0.14721(2) 0.02047(13) Uani 1 1 d . . . . .
Si2 Si -0.14002(8) 1.04478(4) 0.09142(3) 0.03096(15) Uani 1 1 d . . . . .
Si3A Si 0.61761(14) 0.68605(13) 0.00235(4) 0.0356(3) Uani 0.833(3) 1 d D . P A
1
Si3B Si 0.6191(8) 0.7417(7) 0.0001(2) 0.0398(13) Uani 0.167(3) 1 d D . P A 2
F1A F -0.2967(6) 1.0307(3) 0.13516(12) 0.0615(10) Uani 0.760(4) 1 d . . P B 1
F2A F -0.2637(4) 1.0426(2) 0.02437(10) 0.0582(7) Uani 0.760(4) 1 d . . P B 1
F3A F -0.0488(4) 1.15914(17) 0.09616(17) 0.0726(9) Uani 0.760(4) 1 d . . P B 1
F1B F -0.331(2) 1.0137(11) 0.1131(4) 0.0615(10) Uani 0.240(4) 1 d . . P B 2
F2B F -0.1827(14) 1.0883(8) 0.0326(3) 0.0582(7) Uani 0.240(4) 1 d . . P B 2
F3B F -0.0811(12) 1.1462(6) 0.1349(6) 0.0726(9) Uani 0.240(4) 1 d . . P B 2
F4A F 0.4603(7) 0.7341(6) -0.04973(13) 0.0406(6) Uani 0.833(3) 1 d D . P A 1
F5A F 0.6592(4) 0.5688(2) -0.01662(8) 0.0685(7) Uani 0.833(3) 1 d . . P A 1
F6A F 0.8231(3) 0.7432(3) 0.00308(9) 0.0790(9) Uani 0.833(3) 1 d . . P A 1
F4B F 0.470(4) 0.727(3) -0.0593(9) 0.0406(6) Uani 0.167(3) 1 d D . P A 2
F5B F 0.773(2) 0.6483(11) -0.0094(4) 0.0685(7) Uani 0.167(3) 1 d . . P A 2
F6B F 0.7304(15) 0.8431(14) -0.0097(4) 0.0790(9) Uani 0.167(3) 1 d . . P A 2
C1 C 0.0421(3) 0.85854(15) 0.14057(9) 0.0260(4) Uani 1 1 d . . . . .
H1 H -0.0526 0.8633 0.1670 0.031 Uiso 1 1 calc R U . . .
C2 C 0.0468(3) 0.93775(16) 0.10119(9) 0.0320(4) Uani 1 1 d . . . . .
H2 H 0.1501 0.9386 0.0775 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3295(3) 0.72938(14) 0.07631(8) 0.0246(4) Uani 1 1 d . . . . .
H3A H 0.2511 0.7493 0.0402 0.030 Uiso 0.833(3) 1 calc R U P A 1
H3B H 0.2423 0.7203 0.0402 0.030 Uiso 0.167(3) 1 calc R U P A 2
C4A C 0.5186(5) 0.6968(2) 0.07398(14) 0.0284(6) Uani 0.833(3) 1 d . . P A 1
H4A H 0.6016 0.6793 0.1097 0.034 Uiso 0.833(3) 1 calc R U P A 1
C4B C 0.524(3) 0.7351(14) 0.0724(9) 0.0284(6) Uani 0.167(3) 1 d . . P A 2
H4B H 0.6165 0.7358 0.1079 0.034 Uiso 0.167(3) 1 calc R U P A 2
C5 C 0.4083(3) 0.75321(14) 0.21502(8) 0.0220(3) Uani 1 1 d . . . . .
C6 C 0.5310(3) 0.84519(15) 0.22033(9) 0.0259(4) Uani 1 1 d . . . . .
H6 H 0.5136 0.8967 0.1899 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6776(3) 0.86042(15) 0.27018(9) 0.0286(4) Uani 1 1 d . . . . .
H7 H 0.7582 0.9215 0.2729 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7043(3) 0.78442(16) 0.31618(9) 0.0286(4) Uani 1 1 d . . . . .
H8 H 0.8022 0.7948 0.3498 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5848(3) 0.69327(16) 0.31189(9) 0.0285(4) Uani 1 1 d . . . . .
H9 H 0.6025 0.6423 0.3426 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4384(3) 0.67801(15) 0.26173(8) 0.0251(4) Uani 1 1 d . . . . .
H10 H 0.3589 0.6165 0.2592 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0481(3) 0.61749(14) 0.15279(8) 0.0223(3) Uani 1 1 d . . . . .
C12 C -0.0622(3) 0.60671(15) 0.20134(9) 0.0261(4) Uani 1 1 d . . . . .
H12 H -0.0511 0.6590 0.2314 0.031 Uiso 1 1 calc R U . . .
C13 C -0.1877(3) 0.51897(16) 0.20502(10) 0.0308(4) Uani 1 1 d . . . . .
H13 H -0.2581 0.5124 0.2378 0.037 Uiso 1 1 calc R U . . .
C14 C -0.2087(3) 0.44108(16) 0.16019(10) 0.0328(4) Uani 1 1 d . . . . .
H14 H -0.2933 0.3826 0.1628 0.039 Uiso 1 1 calc R U . . .
C15 C -0.1029(3) 0.45083(15) 0.11156(10) 0.0310(4) Uani 1 1 d . . . . .
H15 H -0.1179 0.3993 0.0811 0.037 Uiso 1 1 calc R U . . .
C16 C 0.0258(3) 0.53771(15) 0.10817(8) 0.0261(4) Uani 1 1 d . . . . .
H16 H 0.0980 0.5428 0.0758 0.031 Uiso 1 1 calc R 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
Si1 C1 1.8769(19) . ?
Si1 C3 1.8746(19) . ?
Si1 C5 1.8678(19) . ?
Si1 C11 1.8680(18) . ?
Si2 F1A 1.544(3) . ?
Si2 F2A 1.602(2) . ?
Si2 F3A 1.548(2) . ?
Si2 F1B 1.484(15) . ?
Si2 F2B 1.411(8) . ?
Si2 F3B 1.607(10) . ?
Si2 C2 1.820(2) . ?
Si3A F4A 1.569(4) . ?
Si3A F5A 1.558(2) . ?
Si3A F6A 1.547(2) . ?
Si3A C4A 1.824(3) . ?
Si3B F4B 1.550(16) . ?
Si3B F5B 1.590(11) . ?
Si3B F6B 1.499(15) . ?
Si3B C4B 1.82(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.326(3) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9300 . ?
C3 H3B 0.9300 . ?
C3 C4A 1.337(4) . ?
C3 C4B 1.32(2) . ?
C4A H4A 0.9300 . ?
C4B H4B 0.9300 . ?
C5 C6 1.405(3) . ?
C5 C10 1.395(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.405(3) . ?
C11 C16 1.400(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(3) . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Si1 C1 107.56(8) . . ?
C5 Si1 C1 109.09(8) . . ?
C5 Si1 C3 110.80(8) . . ?
C5 Si1 C11 112.30(8) . . ?
C11 Si1 C1 107.32(8) . . ?
C11 Si1 C3 109.60(8) . . ?
F1A Si2 F2A 106.50(17) . . ?
F1A Si2 F3A 111.02(19) . . ?
F1A Si2 C2 111.05(14) . . ?
F2A Si2 C2 110.59(11) . . ?
F3A Si2 F2A 102.95(15) . . ?
F3A Si2 C2 114.19(12) . . ?
F1B Si2 F3B 98.9(6) . . ?
F1B Si2 C2 112.3(5) . . ?
F2B Si2 F1B 109.7(6) . . ?
F2B Si2 F3B 104.9(5) . . ?
F2B Si2 C2 115.8(3) . . ?
F3B Si2 C2 113.6(3) . . ?
F4A Si3A C4A 109.37(18) . . ?
F5A Si3A F4A 106.5(2) . . ?
F5A Si3A C4A 114.20(13) . . ?
F6A Si3A F4A 109.3(3) . . ?
F6A Si3A F5A 103.95(16) . . ?
F6A Si3A C4A 113.17(13) . . ?
F4B Si3B F5B 98.6(14) . . ?
F4B Si3B C4B 119.3(14) . . ?
F5B Si3B C4B 113.7(8) . . ?
F6B Si3B F4B 104.2(17) . . ?
F6B Si3B F5B 104.6(8) . . ?
F6B Si3B C4B 114.4(8) . . ?
Si1 C1 H1 117.4 . . ?
C2 C1 Si1 125.29(15) . . ?
C2 C1 H1 117.4 . . ?
Si2 C2 H2 118.6 . . ?
C1 C2 Si2 122.89(15) . . ?
C1 C2 H2 118.6 . . ?
Si1 C3 H3A 117.7 . . ?
Si1 C3 H3B 116.7 . . ?
C4A C3 Si1 124.68(18) . . ?
C4A C3 H3A 117.7 . . ?
C4B C3 Si1 126.6(9) . . ?
C4B C3 H3B 116.7 . . ?
Si3A C4A H4A 119.2 . . ?
C3 C4A Si3A 121.6(2) . . ?
C3 C4A H4A 119.2 . . ?
Si3B C4B H4B 118.8 . . ?
C3 C4B Si3B 122.4(14) . . ?
C3 C4B H4B 118.8 . . ?
C6 C5 Si1 119.20(14) . . ?
C10 C5 Si1 122.97(14) . . ?
C10 C5 C6 117.82(17) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.07(17) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.01(17) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.85(18) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.01(18) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.24(17) . . ?
C9 C10 H10 119.4 . . ?
C12 C11 Si1 120.42(14) . . ?
C16 C11 Si1 121.64(13) . . ?
C16 C11 C12 117.91(17) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.78(18) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.45(18) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.68(18) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.11(18) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.07(17) . . ?
C15 C16 H16 119.5 . . ?

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
Si1 C1 C2 Si2 172.78(11) . . . . ?
Si1 C3 C4A Si3A 177.40(12) . . . . ?
Si1 C3 C4B Si3B -172.7(6) . . . . ?
Si1 C5 C6 C7 179.31(14) . . . . ?
Si1 C5 C10 C9 -179.03(14) . . . . ?
Si1 C11 C12 C13 178.38(14) . . . . ?
Si1 C11 C16 C15 -177.24(14) . . . . ?
F1A Si2 C2 C1 0.9(3) . . . . ?
F2A Si2 C2 C1 -117.1(2) . . . . ?
F3A Si2 C2 C1 127.4(2) . . . . ?
F1B Si2 C2 C1 -21.6(5) . . . . ?
F2B Si2 C2 C1 -148.7(5) . . . . ?
F3B Si2 C2 C1 89.6(5) . . . . ?
F4A Si3A C4A C3 7.4(4) . . . . ?
F5A Si3A C4A C3 -111.8(2) . . . . ?
F6A Si3A C4A C3 129.6(3) . . . . ?
F4B Si3B C4B C3 -7(2) . . . . ?
F5B Si3B C4B C3 -122.8(13) . . . . ?
F6B Si3B C4B C3 117.1(13) . . . . ?
C1 Si1 C3 C4A 143.7(2) . . . . ?
C1 Si1 C3 C4B 118.1(9) . . . . ?
C1 Si1 C5 C6 -55.29(16) . . . . ?
C1 Si1 C5 C10 123.68(15) . . . . ?
C1 Si1 C11 C12 -61.59(16) . . . . ?
C1 Si1 C11 C16 116.07(15) . . . . ?
C3 Si1 C1 C2 -16.0(2) . . . . ?
C3 Si1 C5 C6 62.94(16) . . . . ?
C3 Si1 C5 C10 -118.09(15) . . . . ?
C3 Si1 C11 C12 -178.12(14) . . . . ?
C3 Si1 C11 C16 -0.45(17) . . . . ?
C5 Si1 C1 C2 104.22(19) . . . . ?
C5 Si1 C3 C4A 24.5(2) . . . . ?
C5 Si1 C3 C4B -1.1(9) . . . . ?
C5 Si1 C11 C12 58.28(16) . . . . ?
C5 Si1 C11 C16 -124.05(15) . . . . ?
C5 C6 C7 C8 -0.4(3) . . . . ?
C6 C5 C10 C9 0.0(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C5 -0.1(3) . . . . ?
C10 C5 C6 C7 0.3(3) . . . . ?
C11 Si1 C1 C2 -133.88(19) . . . . ?
C11 Si1 C3 C4A -100.0(2) . . . . ?
C11 Si1 C3 C4B -125.5(9) . . . . ?
C11 Si1 C5 C6 -174.13(13) . . . . ?
C11 Si1 C5 C10 4.84(17) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C11 C16 C15 0.5(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C11 -1.2(3) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 0 0.0155 -0.0000 -0.0001 -0.4998 -0.0230 -0.0257 -0.0053
0 0 0 0.0155 0.0000 0.0001 0.4998 0.0230 0.0257 0.0053
-1 0 1 0.0991 -0.9993 0.0018 0.9990 -0.0508 0.1317 -0.1849
1 0 -1 0.0991 0.9993 -0.0018 -0.9990 0.0508 -0.1317 0.1849
1 -1 0 0.1033 0.9985 -1.0012 0.0006 0.0127 -0.0190 0.2621
-1 1 0 0.1033 -0.9985 1.0012 -0.0006 -0.0127 0.0190 -0.2621
0 -1 0 0.0293 -0.0008 -0.9994 0.4997 -0.0610 0.0870 0.0719
0 1 0 0.0293 0.0008 0.9994 -0.4997 0.0610 -0.0870 -0.0719

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_date_sample_data_collection 2014-04-29
_olex2_date_sample_submission    1395615600
_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_SHELXL_version_number     2014/7
_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.
;
####################################################################### 
# 
# 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_horst43
_database_code_depnum_ccdc_archive 'CCDC 1520268'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_audit_creation_date             2016-01-13
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H42 F7 K O6 Si3'
_chemical_formula_sum            'C28 H42 F7 K O6 Si3'
_chemical_formula_weight         730.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H33 F6 Si3 K1 O1 '
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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.62226(18)
_cell_length_b                   14.66422(19)
_cell_length_c                   12.5895(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.8129(18)
_cell_angle_gamma                90
_cell_volume                     1750.43(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19340
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1470
_cell_measurement_theta_min      3.5410
_exptl_absorpt_coefficient_mu    2.990
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             764.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0180
0 1 0 0.1053
-4 5 0 0.0843
-4 -5 1 0.0844
5 -3 -1 0.0510
3 -2 -5 0.0315
-3 2 5 0.0315
0 0 1 0.0180

_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0010 0.0030 -0.9995 -0.1101 0.0572 -0.0071
0.0007 0.9994 0.0017 -0.0398 -0.0830 -0.0505
-3.9978 5.0044 0.0120 -0.1263 -0.1049 -0.8189
-4.0036 -4.9925 0.9949 0.3817 0.6677 -0.3067
4.9985 -3.0045 -1.0091 -0.0815 -0.0814 0.8523
2.9947 -1.9894 -5.0038 -0.5252 0.2193 0.4901
-2.9947 1.9894 5.0038 0.5252 -0.2193 -0.4901
0.0010 -0.0030 0.9995 0.1101 -0.0572 0.0071

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31114
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.000
_diffrn_reflns_theta_min         3.563
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  29.00   1.00    4.00    --  -38.50  57.00 -30.00   81
  2  ω    -45.00 -16.00   1.00    4.00    --  -38.50 -57.00-180.00   29
  3  ω     24.00  91.00   1.00    4.00    --   43.45-125.00 -60.00   67
  4  ω     44.00 139.00   1.00   16.00    --  111.00 -77.00 -30.00   95
  5  ω    116.00 141.00   1.00   16.00    --  111.00 -77.00   0.00   25
  6  ω     94.00 122.00   1.00   16.00    --  111.00-125.00 120.00   28
  7  ω     52.00 137.00   1.00   16.00    --  111.00 -61.00 150.00   85
  8  ω     89.00 117.00   1.00   16.00    --  111.00  45.00 120.00   28
  9  ω    116.00 176.00   1.00   16.00    --  111.00  72.00 159.40   60
 10  ω    116.00 173.00   1.00   16.00    --  111.00  77.00  90.00   57
 11  ω    135.00 175.00   1.00   16.00    --  111.00  55.00   9.65   40
 12  ω    146.00 173.00   1.00   16.00    --  111.00  59.00 -44.28   27
 13  ω    120.00 178.00   1.00   16.00    --  111.00  77.00 -90.00   58
 14  ω    139.00 176.00   1.00   16.00    --  111.00  77.00-180.00   37
 15  ω    114.00 176.00   1.00   16.00    --  111.00  77.00 -60.00   62
 16  ω    117.00 176.00   1.00   16.00    --  111.00  64.00 -14.47   59
 17  ω    110.00 173.00   1.00   16.00    --  111.00  77.00-120.00   63
 18  ω     88.00 114.00   1.00   16.00    --  111.00  54.00-105.06   26
 19  ω     86.00 119.00   1.00   16.00    --  111.00  56.00 -68.14   33
 20  ω     85.00 112.00   1.00   16.00    --  111.00  68.00   1.81   27
 21  ω     85.00 117.00   1.00   16.00    --  111.00  59.00 -44.28   32
 22  ω     82.00 107.00   1.00   16.00    --  111.00  77.00   0.00   25
 23  ω     85.00 112.00   1.00   16.00    --  111.00  61.00  30.00   27
 24  ω     85.00 114.00   1.00   16.00    --  111.00  61.00  60.00   29
 25  ω     87.00 133.00   1.00   16.00    --  111.00  55.00   9.65   46
 26  ω     86.00 115.00   1.00   16.00    --  111.00  55.00 -53.00   29
 27  ω     85.00 112.00   1.00   16.00    --  111.00  61.00-120.00   27
 28  ω     86.00 175.00   1.00   16.00    --  111.00  61.00-150.00   89
 29  ω     85.00 117.00   1.00   16.00    --  111.00  61.00-180.00   32
 30  ω     81.00 108.00   1.00   16.00    --  111.00  77.00-120.00   27
 31  ω     86.00 113.00   1.00   16.00    --  111.00  61.00 -90.00   27
 32  ω     85.00 111.00   1.00   16.00    --  111.00  61.00 -30.00   26
 33  ω     83.00 110.00   1.00   16.00    --  111.00  77.00 -60.00   27
 34  ω     84.00 110.00   1.00   16.00    --  111.00  64.00 -14.47   26
 35  ω     81.00 167.00   1.00   16.00    --  111.00  77.00  30.00   86
 36  ω    117.00 178.00   1.00   16.00    --  111.00  77.00 120.00   61
 37  ω     81.00 177.00   1.00   16.00    --  111.00  77.00  60.00   96
 38  ω     85.00 111.00   1.00   16.00    --  111.00  61.00  90.00   26
 39  ω     85.00 112.00   1.00   16.00    --  111.00  61.00 120.00   27
 40  ω     84.00 113.00   1.00   16.00    --  111.00  67.00 151.65   29
 41  ω     85.00 112.00   1.00   16.00    --  111.00  61.00 150.00   27
 42  ω     81.00 107.00   1.00   16.00    --  111.00  77.00  90.00   26
 43  ω     81.00 107.00   1.00   16.00    --  111.00  77.00 120.00   26
 44  ω     82.00 112.00   1.00   16.00    --  111.00  72.00 159.40   30
 45  ω     16.00  80.00   1.00    4.00    --   43.45  77.00 120.00   64
 46  ω     13.00  81.00   1.00    4.00    --   43.45  77.00  60.00   68
 47  ω     15.00 110.00   1.00    4.00    --   43.45  77.00 -30.00   95
 48  ω     82.00 109.00   1.00    4.00    --   43.45  77.00-120.00   27
 49  ω     71.00 115.00   1.00    4.00    --   43.45  77.00-150.00   44
 50  ω     81.00 108.00   1.00   16.00    --  111.00  77.00-180.00   27
 51  ω     81.00 107.00   1.00   16.00    --  111.00  77.00-150.00   26
 52  ω     81.00 108.00   1.00   16.00    --  111.00  77.00 -90.00   27
 53  ω     25.00  89.00   1.00    4.00    --   43.45  38.00-150.00   64
 54  ω     21.00  69.00   1.00    4.00    --   43.45  77.00-120.00   48
 55  ω     18.00  61.00   1.00    4.00    --   43.45  57.00 -60.00   43
 56  ω     13.00  60.00   1.00    4.00    --   43.45  77.00-150.00   47
 57  ω     44.00  84.00   1.00   16.00    --  111.00 -77.00   0.00   40
 58  ω     68.00 122.00   1.00   16.00    --  111.00-125.00 -30.00   54
 59  ω     51.00  78.00   1.00   16.00    --  111.00-125.00 120.00   27
 60  ω     50.00 108.00   1.00   16.00    --  111.00 -94.00 150.00   58
 61  ω      1.00  67.00   1.00    4.00    --   43.45 -99.00  90.00   66
 62  ω    -64.00  29.00   1.00    4.00    --  -38.50  57.00 150.00   93
 63  ω   -107.00 -78.00   1.00    4.00    --  -38.50 -57.00-180.00   29
 64  ω   -116.00 -12.00   1.00    4.00    --  -38.50 -19.00   0.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0181333000
_diffrn_orient_matrix_UB_12      -0.0399834000
_diffrn_orient_matrix_UB_13      0.1100086000
_diffrn_orient_matrix_UB_21      -0.0776872000
_diffrn_orient_matrix_UB_22      -0.0828828000
_diffrn_orient_matrix_UB_23      -0.0573678000
_diffrn_orient_matrix_UB_31      0.1414610000
_diffrn_orient_matrix_UB_32      -0.0506412000
_diffrn_orient_matrix_UB_33      0.0068515000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6665
_reflns_number_total             6885
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 3071 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6885
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²+0.3797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1299
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Si1 Si 0.8659(2) 0.55671(13) 0.50926(13) 0.0418(4) Uani 0.832(4) 1 d . . P A 1
Si2 Si 0.61916(16) 0.43707(10) 0.19022(14) 0.0399(3) Uani 0.832(4) 1 d D . P A
1
Si3 Si 0.98730(17) 0.34439(11) 0.76879(15) 0.0464(4) Uani 0.832(4) 1 d D . P A
1
F1 F 0.6661(4) 0.4367(3) 0.0726(3) 0.0691(9) Uani 0.832(4) 1 d . . P A 1
F2 F 0.4979(5) 0.5174(3) 0.1392(4) 0.0593(11) Uani 0.832(4) 1 d . . P A 1
F3 F 0.4913(5) 0.3665(3) 0.1988(5) 0.0623(12) Uani 0.832(4) 1 d D . P A 1
F4 F 0.7382(4) 0.3560(2) 0.2309(3) 0.0660(10) Uani 0.832(4) 1 d . . P A 1
F5 F 1.0562(5) 0.2478(3) 0.7651(4) 0.0647(10) Uani 0.832(4) 1 d D . P A 1
F6 F 0.8465(6) 0.3327(5) 0.8098(6) 0.116(2) Uani 0.832(4) 1 d D . P A 1
F7 F 1.0800(6) 0.4014(4) 0.8558(4) 0.0856(16) Uani 0.832(4) 1 d D . P A 1
C1 C 0.7637(6) 0.4761(3) 0.4094(4) 0.0450(10) Uani 0.832(4) 1 d . . P A 1
H1A H 0.8264 0.4250 0.3974 0.054 Uiso 0.832(4) 1 calc R U P A 1
H1B H 0.6853 0.4502 0.4416 0.054 Uiso 0.832(4) 1 calc R U P A 1
C2 C 0.7022(5) 0.5174(3) 0.3002(4) 0.0423(10) Uani 0.832(4) 1 d . . P A 1
H2A H 0.7786 0.5510 0.2735 0.051 Uiso 0.832(4) 1 calc R U P A 1
H2B H 0.6300 0.5627 0.3119 0.051 Uiso 0.832(4) 1 calc R U P A 1
C3 C 0.8975(7) 0.4957(4) 0.6439(5) 0.0492(13) Uani 0.832(4) 1 d . . P A 1
H3A H 0.9583 0.5341 0.6975 0.059 Uiso 0.832(4) 1 calc R U P A 1
H3B H 0.8062 0.4875 0.6690 0.059 Uiso 0.832(4) 1 calc R U P A 1
C4 C 0.9675(8) 0.4023(4) 0.6383(5) 0.0585(14) Uani 0.832(4) 1 d D . P A 1
H4A H 1.0614 0.4103 0.6173 0.070 Uiso 0.832(4) 1 calc R U P A 1
H4B H 0.9093 0.3644 0.5826 0.070 Uiso 0.832(4) 1 calc R U P A 1
C5 C 1.0412(3) 0.5881(3) 0.4727(3) 0.0474(11) Uani 0.832(4) 1 d DG . P A 1
C6 C 1.1018(4) 0.5359(3) 0.4005(3) 0.0581(14) Uani 0.832(4) 1 d G . P A 1
H6 H 1.0537 0.4840 0.3674 0.070 Uiso 0.832(4) 1 calc R U P A 1
C7 C 1.2329(5) 0.5598(3) 0.3767(4) 0.0686(17) Uani 0.832(4) 1 d G . P A 1
H7 H 1.2744 0.5242 0.3273 0.082 Uiso 0.832(4) 1 calc R U P A 1
C8 C 1.3033(4) 0.6358(3) 0.4251(4) 0.071(2) Uani 0.832(4) 1 d G . P A 1
H8 H 1.3929 0.6522 0.4088 0.086 Uiso 0.832(4) 1 calc R U P A 1
C9 C 1.2427(4) 0.6880(3) 0.4973(4) 0.0679(17) Uani 0.832(4) 1 d G . P A 1
H9 H 1.2908 0.7399 0.5304 0.081 Uiso 0.832(4) 1 calc R U P A 1
C10 C 1.1116(4) 0.6641(3) 0.5211(3) 0.0550(13) Uani 0.832(4) 1 d G . P A 1
H10 H 1.0701 0.6997 0.5705 0.066 Uiso 0.832(4) 1 calc R U P A 1
C11 C 0.7612(4) 0.6646(2) 0.5205(3) 0.0474(12) Uani 0.832(4) 1 d G . P A 1
C12 C 0.7660(5) 0.7358(3) 0.4482(3) 0.0595(14) Uani 0.832(4) 1 d G . P A 1
H12 H 0.8216 0.7302 0.3930 0.071 Uiso 0.832(4) 1 calc R U P A 1
C13 C 0.6894(5) 0.8150(3) 0.4567(3) 0.0726(17) Uani 0.832(4) 1 d G . P A 1
H13 H 0.6927 0.8636 0.4073 0.087 Uiso 0.832(4) 1 calc R U P A 1
C14 C 0.6082(5) 0.8232(2) 0.5375(4) 0.0614(15) Uani 0.832(4) 1 d G . P A 1
H14 H 0.5558 0.8774 0.5433 0.074 Uiso 0.832(4) 1 calc R U P A 1
C15 C 0.6034(6) 0.7521(3) 0.6098(3) 0.0651(16) Uani 0.832(4) 1 d G . P A 1
H15 H 0.5478 0.7576 0.6650 0.078 Uiso 0.832(4) 1 calc R U P A 1
C16 C 0.6799(5) 0.6728(3) 0.6013(3) 0.0616(14) Uani 0.832(4) 1 d G . P A 1
H16 H 0.6767 0.6242 0.6507 0.074 Uiso 0.832(4) 1 calc R U P A 1
Si1B Si 0.8979(12) 0.5864(7) 0.4854(9) 0.053(2) Uani 0.168(4) 1 d . . P A 2
Si2B Si 0.6022(10) 0.4272(7) 0.2244(7) 0.0399(3) Uani 0.168(4) 1 d D . P A 2
Si3B Si 0.9808(11) 0.3591(7) 0.7330(8) 0.0464(4) Uani 0.168(4) 1 d D . P A 2
F1B F 0.691(2) 0.4484(15) 0.1272(18) 0.0691(9) Uani 0.168(4) 1 d . . P A 2
F2B F 0.484(3) 0.5014(17) 0.172(2) 0.0593(11) Uani 0.168(4) 1 d . . P A 2
F3B F 0.454(3) 0.383(2) 0.207(3) 0.0623(12) Uani 0.168(4) 1 d D . P A 2
F4B F 0.677(2) 0.3371(11) 0.2795(18) 0.0660(10) Uani 0.168(4) 1 d . . P A 2
F5B F 0.999(3) 0.2525(17) 0.764(2) 0.0647(10) Uani 0.168(4) 1 d D . P A 2
F6B F 0.836(3) 0.351(3) 0.772(4) 0.116(2) Uani 0.168(4) 1 d D . P A 2
F7B F 1.117(4) 0.394(2) 0.818(2) 0.0856(16) Uani 0.168(4) 1 d D . P A 2
C1B C 0.812(3) 0.5259(16) 0.3620(19) 0.0450(10) Uani 0.168(4) 1 d . . P A 2
H1BA H 0.8184 0.5657 0.2996 0.054 Uiso 0.168(4) 1 calc R U P A 2
H1BB H 0.8683 0.4706 0.3540 0.054 Uiso 0.168(4) 1 calc R U P A 2
C2B C 0.657(3) 0.4963(16) 0.354(2) 0.0423(10) Uani 0.168(4) 1 d . . P A 2
H2BA H 0.5957 0.5508 0.3526 0.051 Uiso 0.168(4) 1 calc R U P A 2
H2BB H 0.6455 0.4588 0.4171 0.051 Uiso 0.168(4) 1 calc R U P A 2
C3B C 0.896(4) 0.511(3) 0.609(3) 0.0492(13) Uani 0.168(4) 1 d . . P A 2
H3BA H 0.9484 0.5469 0.6699 0.059 Uiso 0.168(4) 1 calc R U P A 2
H3BB H 0.7965 0.5117 0.6199 0.059 Uiso 0.168(4) 1 calc R U P A 2
C4B C 0.934(4) 0.434(2) 0.630(3) 0.0585(14) Uani 0.168(4) 1 d D . P A 2
H4BA H 1.0157 0.4292 0.5919 0.070 Uiso 0.168(4) 1 calc R U P A 2
H4BB H 0.8581 0.3990 0.5834 0.070 Uiso 0.168(4) 1 calc R U P A 2
C5B C 1.084(2) 0.6161(16) 0.4784(19) 0.0474(11) Uani 0.168(4) 1 d DG . P A 2
C6B C 1.149(3) 0.5661(16) 0.407(2) 0.0581(14) Uani 0.168(4) 1 d G . P A 2
H6B H 1.1003 0.5165 0.3682 0.070 Uiso 0.168(4) 1 calc R U P A 2
C7B C 1.284(3) 0.589(2) 0.391(2) 0.0686(17) Uani 0.168(4) 1 d G . P A 2
H7B H 1.3282 0.5546 0.3419 0.082 Uiso 0.168(4) 1 calc R U P A 2
C8B C 1.355(2) 0.661(2) 0.447(2) 0.071(2) Uani 0.168(4) 1 d G . P A 2
H8B H 1.4472 0.6768 0.4364 0.086 Uiso 0.168(4) 1 calc R U P A 2
C9B C 1.290(3) 0.7113(17) 0.519(2) 0.0679(17) Uani 0.168(4) 1 d G . P A 2
H9B H 1.3385 0.7609 0.5573 0.081 Uiso 0.168(4) 1 calc R U P A 2
C10B C 1.155(2) 0.6887(16) 0.5345(19) 0.0550(13) Uani 0.168(4) 1 d G . P A 2
H10B H 1.1107 0.7228 0.5836 0.066 Uiso 0.168(4) 1 calc R U P A 2
C11B C 0.797(2) 0.6884(13) 0.517(2) 0.0474(12) Uani 0.168(4) 1 d G . P A 2
C12B C 0.828(2) 0.7635(16) 0.4575(19) 0.0595(14) Uani 0.168(4) 1 d G . P A 2
H12B H 0.8999 0.7595 0.4143 0.071 Uiso 0.168(4) 1 calc R U P A 2
C13B C 0.754(3) 0.8445(14) 0.462(2) 0.0726(17) Uani 0.168(4) 1 d G . P A 2
H13B H 0.7755 0.8959 0.4212 0.087 Uiso 0.168(4) 1 calc R U P A 2
C14B C 0.649(3) 0.8504(15) 0.525(2) 0.0651(16) Uani 0.168(4) 1 d G . P A 2
H14B H 0.5989 0.9058 0.5275 0.078 Uiso 0.168(4) 1 calc R U P A 2
C15B C 0.618(3) 0.7752(19) 0.584(2) 0.0614(15) Uani 0.168(4) 1 d G . P A 2
H15B H 0.5467 0.7792 0.6270 0.074 Uiso 0.168(4) 1 calc R U P A 2
C16B C 0.692(3) 0.6942(16) 0.580(2) 0.0616(14) Uani 0.168(4) 1 d G . P A 2
H16B H 0.6711 0.6429 0.6201 0.074 Uiso 0.168(4) 1 calc R U P A 2
K1 K 0.32184(8) 0.43327(5) -0.00948(7) 0.0429(2) Uani 1 1 d . . . . .
O1 O 0.3778(4) 0.57169(19) -0.1556(3) 0.0562(8) Uani 1 1 d . . . . .
O2 O 0.1623(3) 0.6016(2) -0.0330(3) 0.0522(7) Uani 1 1 d . . . . .
O3 O 0.1058(3) 0.4618(2) 0.1106(3) 0.0526(7) Uani 1 1 d . . . . .
O4 O 0.1728(3) 0.27863(19) 0.0620(3) 0.0474(6) Uani 1 1 d . . . . .
O5 O 0.3940(3) 0.25220(18) -0.0548(3) 0.0474(6) Uani 1 1 d . . . . .
O6 O 0.4374(4) 0.3918(2) -0.2010(3) 0.0540(7) Uani 1 1 d . . . . .
C17 C 0.2900(6) 0.6510(3) -0.1669(5) 0.0619(12) Uani 1 1 d . . . . .
H17A H 0.2041 0.6397 -0.2208 0.074 Uiso 1 1 calc R U . . .
H17B H 0.3413 0.7032 -0.1918 0.074 Uiso 1 1 calc R U . . .
C18 C 0.2509(6) 0.6719(3) -0.0609(5) 0.0612(12) Uani 1 1 d . . . . .
H18A H 0.3369 0.6763 -0.0054 0.073 Uiso 1 1 calc R U . . .
H18B H 0.2010 0.7311 -0.0642 0.073 Uiso 1 1 calc R U . . .
C19 C 0.1134(6) 0.6186(3) 0.0658(4) 0.0613(12) Uani 1 1 d . . . . .
H19A H 0.0598 0.6765 0.0608 0.074 Uiso 1 1 calc R U . . .
H19B H 0.1948 0.6241 0.1253 0.074 Uiso 1 1 calc R U . . .
C20 C 0.0209(5) 0.5415(3) 0.0882(4) 0.0598(11) Uani 1 1 d . . . . .
H20A H -0.0248 0.5565 0.1507 0.072 Uiso 1 1 calc R U . . .
H20B H -0.0537 0.5309 0.0249 0.072 Uiso 1 1 calc R U . . .
C21 C 0.0230(5) 0.3846(3) 0.1300(4) 0.0562(10) Uani 1 1 d . . . . .
H21A H -0.0484 0.3716 0.0654 0.067 Uiso 1 1 calc R U . . .
H21B H -0.0269 0.3975 0.1910 0.067 Uiso 1 1 calc R U . . .
C22 C 0.1181(5) 0.3042(4) 0.1560(4) 0.0559(10) Uani 1 1 d . . . . .
H22A H 0.1965 0.3199 0.2148 0.067 Uiso 1 1 calc R U . . .
H22B H 0.0649 0.2527 0.1803 0.067 Uiso 1 1 calc R U . . .
C23 C 0.2674(5) 0.2036(3) 0.0821(4) 0.0503(9) Uani 1 1 d . . . . .
H23A H 0.2195 0.1511 0.1097 0.060 Uiso 1 1 calc R U . . .
H23B H 0.3497 0.2206 0.1370 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3149(5) 0.1784(3) -0.0213(4) 0.0503(10) Uani 1 1 d . . . . .
H24A H 0.3742 0.1229 -0.0106 0.060 Uiso 1 1 calc R U . . .
H24B H 0.2321 0.1654 -0.0774 0.060 Uiso 1 1 calc R U . . .
C25 C 0.4322(5) 0.2351(3) -0.1565(4) 0.0538(10) Uani 1 1 d . . . . .
H25A H 0.3463 0.2297 -0.2120 0.065 Uiso 1 1 calc R U . . .
H25B H 0.4850 0.1770 -0.1544 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5219(5) 0.3119(3) -0.1846(4) 0.0575(11) Uani 1 1 d . . . . .
H26A H 0.6024 0.3219 -0.1254 0.069 Uiso 1 1 calc R U . . .
H26B H 0.5596 0.2971 -0.2509 0.069 Uiso 1 1 calc R U . . .
C27 C 0.5137(7) 0.4665(3) -0.2342(5) 0.0680(14) Uani 1 1 d . . . . .
H27A H 0.5498 0.4508 -0.3010 0.082 Uiso 1 1 calc R U . . .
H27B H 0.5950 0.4816 -0.1775 0.082 Uiso 1 1 calc R U . . .
C28 C 0.4142(7) 0.5465(3) -0.2539(5) 0.0673(13) Uani 1 1 d . . . . .
H28A H 0.4605 0.5981 -0.2847 0.081 Uiso 1 1 calc R U . . .
H28B H 0.3287 0.5294 -0.3055 0.081 Uiso 1 1 calc R 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
Si1 C1 1.878(5) . ?
Si1 C3 1.895(6) . ?
Si1 C5 1.879(4) . ?
Si1 C11 1.894(3) . ?
Si2 F1 1.620(4) . ?
Si2 F2 1.705(4) . ?
Si2 F3 1.625(5) . ?
Si2 F4 1.670(4) . ?
Si2 C2 1.889(5) . ?
Si2 K1 3.4724(16) . ?
Si3 F5 1.568(4) . ?
Si3 F6 1.539(5) . ?
Si3 F7 1.536(5) . ?
Si3 C4 1.830(7) . ?
F1 K1 3.298(4) . ?
F2 K1 2.611(4) . ?
F3 K1 3.006(7) . ?
F7 K1 2.677(5) 1_656 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.534(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
Si1B C1B 1.86(2) . ?
Si1B C3B 1.92(4) . ?
Si1B C5B 1.86(2) . ?
Si1B C11B 1.86(2) . ?
Si2B F1B 1.64(2) . ?
Si2B F2B 1.63(3) . ?
Si2B F3B 1.55(3) . ?
Si2B F4B 1.60(2) . ?
Si2B C2B 1.91(2) . ?
Si2B K1 3.640(9) . ?
Si3B F5B 1.61(3) . ?
Si3B F6B 1.56(3) . ?
Si3B F7B 1.63(3) . ?
Si3B C4B 1.70(3) . ?
F2B K1 2.72(3) . ?
F3B K1 2.90(4) . ?
F7B K1 2.73(3) 1_656 ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.54(4) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.20(5) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.3900 . ?
C5B C10B 1.3900 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.3900 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.3900 . ?
C8B H8B 0.9500 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B C16B 1.3900 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.3900 . ?
C14B H14B 0.9500 . ?
C14B C15B 1.3900 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.3900 . ?
C16B H16B 0.9500 . ?
K1 F7 2.677(5) 1_454 ?
K1 F7B 2.73(3) 1_454 ?
K1 O1 2.851(3) . ?
K1 O2 2.896(3) . ?
K1 O3 2.802(3) . ?
K1 O4 2.906(3) . ?
K1 O5 2.827(3) . ?
K1 O6 2.886(3) . ?
O1 C17 1.430(5) . ?
O1 C28 1.393(7) . ?
O2 C18 1.419(6) . ?
O2 C19 1.425(7) . ?
O3 C20 1.427(5) . ?
O3 C21 1.429(6) . ?
O4 C22 1.425(6) . ?
O4 C23 1.422(5) . ?
O5 C24 1.428(5) . ?
O5 C25 1.414(6) . ?
O6 C26 1.421(6) . ?
O6 C27 1.420(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.480(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.494(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.494(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.497(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.498(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.509(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 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
C1 Si1 C3 106.7(3) . . ?
C1 Si1 C5 112.3(2) . . ?
C1 Si1 C11 110.6(2) . . ?
C5 Si1 C3 108.7(2) . . ?
C5 Si1 C11 108.9(2) . . ?
C11 Si1 C3 109.5(3) . . ?
F1 Si2 F2 86.4(2) . . ?
F1 Si2 F3 113.0(3) . . ?
F1 Si2 F4 89.7(2) . . ?
F1 Si2 C2 121.6(2) . . ?
F1 Si2 K1 70.24(16) . . ?
F2 Si2 C2 91.3(2) . . ?
F2 Si2 K1 46.51(15) . . ?
F3 Si2 F2 89.3(2) . . ?
F3 Si2 F4 90.8(2) . . ?
F3 Si2 C2 125.4(3) . . ?
F3 Si2 K1 59.9(2) . . ?
F4 Si2 F2 175.8(2) . . ?
F4 Si2 C2 92.12(19) . . ?
F4 Si2 K1 130.39(13) . . ?
C2 Si2 K1 137.26(16) . . ?
F5 Si3 C4 111.8(3) . . ?
F6 Si3 F5 108.1(3) . . ?
F6 Si3 C4 112.9(3) . . ?
F7 Si3 F5 108.4(3) . . ?
F7 Si3 F6 105.0(4) . . ?
F7 Si3 C4 110.3(3) . . ?
Si2 F1 K1 82.24(16) . . ?
Si2 F2 K1 105.22(19) . . ?
Si2 F3 K1 92.2(3) . . ?
Si3 F7 K1 152.0(3) . 1_656 ?
Si1 C1 H1A 108.4 . . ?
Si1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 Si1 115.6(3) . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
Si2 C2 H2A 107.9 . . ?
Si2 C2 H2B 107.9 . . ?
C1 C2 Si2 117.6(3) . . ?
C1 C2 H2A 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
Si1 C3 H3A 109.1 . . ?
Si1 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 Si1 112.6(4) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
C3 C4 Si3 110.6(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 Si1 121.3(2) . . ?
C6 C5 C10 120.0 . . ?
C10 C5 Si1 118.7(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 Si1 120.1(2) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 Si1 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C1B Si1B C3B 109.9(15) . . ?
C1B Si1B C5B 111.6(13) . . ?
C1B Si1B C11B 112.8(13) . . ?
C5B Si1B C3B 108.4(15) . . ?
C11B Si1B C3B 102.4(15) . . ?
C11B Si1B C5B 111.3(12) . . ?
F1B Si2B C2B 115.7(13) . . ?
F1B Si2B K1 78.4(9) . . ?
F2B Si2B F1B 89.2(14) . . ?
F2B Si2B C2B 93.7(13) . . ?
F2B Si2B K1 44.3(10) . . ?
F3B Si2B F1B 124.1(18) . . ?
F3B Si2B F2B 70.0(17) . . ?
F3B Si2B F4B 93.0(16) . . ?
F3B Si2B C2B 116.9(17) . . ?
F3B Si2B K1 50.1(16) . . ?
F4B Si2B F1B 103.1(14) . . ?
F4B Si2B F2B 162.8(14) . . ?
F4B Si2B C2B 91.7(11) . . ?
F4B Si2B K1 125.9(8) . . ?
C2B Si2B K1 137.2(8) . . ?
F5B Si3B F7B 96.1(17) . . ?
F5B Si3B C4B 144.2(18) . . ?
F6B Si3B F5B 85.1(17) . . ?
F6B Si3B F7B 119(2) . . ?
F6B Si3B C4B 98.7(18) . . ?
F7B Si3B C4B 112.4(19) . . ?
Si2B F2B K1 110.9(14) . . ?
Si2B F3B K1 105.7(18) . . ?
Si3B F7B K1 168(2) . 1_656 ?
Si1B C1B H1BA 107.7 . . ?
Si1B C1B H1BB 107.7 . . ?
H1BA C1B H1BB 107.1 . . ?
C2B C1B Si1B 118.6(18) . . ?
C2B C1B H1BA 107.7 . . ?
C2B C1B H1BB 107.7 . . ?
Si2B C2B H2BA 109.8 . . ?
Si2B C2B H2BB 109.8 . . ?
C1B C2B Si2B 109.2(17) . . ?
C1B C2B H2BA 109.8 . . ?
C1B C2B H2BB 109.8 . . ?
H2BA C2B H2BB 108.3 . . ?
Si1B C3B H3BA 104.2 . . ?
Si1B C3B H3BB 104.2 . . ?
H3BA C3B H3BB 105.5 . . ?
C4B C3B Si1B 132(3) . . ?
C4B C3B H3BA 104.2 . . ?
C4B C3B H3BB 104.2 . . ?
Si3B C4B H4BA 101.2 . . ?
Si3B C4B H4BB 101.2 . . ?
C3B C4B Si3B 143(3) . . ?
C3B C4B H4BA 101.2 . . ?
C3B C4B H4BB 101.2 . . ?
H4BA C4B H4BB 104.5 . . ?
C6B C5B Si1B 116.6(14) . . ?
C6B C5B C10B 120.0 . . ?
C10B C5B Si1B 123.2(14) . . ?
C5B C6B H6B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C5B C10B H10B 120.0 . . ?
C9B C10B C5B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C12B C11B Si1B 110.9(14) . . ?
C12B C11B C16B 120.0 . . ?
C16B C11B Si1B 128.7(13) . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C11B C16B H16B 120.0 . . ?
C15B C16B C11B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
F2 K1 F3 48.65(12) . . ?
F2 K1 F7 157.64(17) . 1_454 ?
F2 K1 O1 87.42(11) . . ?
F2 K1 O2 86.47(12) . . ?
F2 K1 O3 89.61(14) . . ?
F2 K1 O4 116.17(11) . . ?
F2 K1 O5 115.90(12) . . ?
F2 K1 O6 113.76(14) . . ?
F7 K1 F3 141.22(17) 1_454 . ?
F7 K1 O1 87.43(15) 1_454 . ?
F7 K1 O2 72.28(13) 1_454 . ?
F7 K1 O3 73.93(15) 1_454 . ?
F7 K1 O4 68.79(15) 1_454 . ?
F7 K1 O5 85.70(13) 1_454 . ?
F7 K1 O6 81.43(15) 1_454 . ?
F2B K1 F3B 37.7(8) . . ?
F2B K1 F7B 167.0(10) . 1_454 ?
F2B K1 O1 97.8(5) . . ?
F2B K1 O2 89.5(6) . . ?
F2B K1 O3 82.2(7) . . ?
F2B K1 O4 105.6(5) . . ?
F2B K1 O5 112.9(6) . . ?
F2B K1 O6 122.0(7) . . ?
F3B K1 O4 70.8(6) . . ?
F7B K1 F3B 146.6(10) 1_454 . ?
F7B K1 O1 80.0(8) 1_454 . ?
F7B K1 O2 78.4(7) 1_454 . ?
F7B K1 O3 87.7(7) 1_454 . ?
F7B K1 O4 75.9(8) 1_454 . ?
F7B K1 O5 79.2(7) 1_454 . ?
F7B K1 O6 67.7(7) 1_454 . ?
O1 K1 F3 131.33(12) . . ?
O1 K1 F3B 133.4(6) . . ?
O1 K1 O2 58.82(10) . . ?
O1 K1 O4 155.85(10) . . ?
O1 K1 O6 57.94(9) . . ?
O2 K1 F3 124.51(11) . . ?
O2 K1 F3B 116.9(6) . . ?
O2 K1 O4 114.58(9) . . ?
O3 K1 F3 85.42(11) . . ?
O3 K1 F3B 77.1(6) . . ?
O3 K1 O1 118.74(10) . . ?
O3 K1 O2 59.93(10) . . ?
O3 K1 O4 59.93(9) . . ?
O3 K1 O5 118.63(9) . . ?
O3 K1 O6 155.34(10) . . ?
O4 K1 F3 72.47(11) . . ?
O5 K1 F3 75.78(11) . . ?
O5 K1 F3B 82.4(6) . . ?
O5 K1 O1 117.30(10) . . ?
O5 K1 O2 157.56(9) . . ?
O5 K1 O4 58.72(8) . . ?
O5 K1 O6 59.40(9) . . ?
O6 K1 F3 115.52(11) . . ?
O6 K1 F3B 124.3(6) . . ?
O6 K1 O2 111.53(10) . . ?
O6 K1 O4 112.01(9) . . ?
C17 O1 K1 118.0(3) . . ?
C28 O1 K1 119.2(2) . . ?
C28 O1 C17 111.1(4) . . ?
C18 O2 K1 108.3(2) . . ?
C18 O2 C19 113.0(4) . . ?
C19 O2 K1 107.9(2) . . ?
C20 O3 K1 117.9(3) . . ?
C20 O3 C21 111.4(4) . . ?
C21 O3 K1 117.5(3) . . ?
C22 O4 K1 108.9(3) . . ?
C23 O4 K1 108.9(2) . . ?
C23 O4 C22 111.8(4) . . ?
C24 O5 K1 119.4(2) . . ?
C25 O5 K1 117.4(2) . . ?
C25 O5 C24 111.5(3) . . ?
C26 O6 K1 110.2(3) . . ?
C27 O6 K1 112.1(3) . . ?
C27 O6 C26 111.5(4) . . ?
O1 C17 H17A 110.0 . . ?
O1 C17 H17B 110.0 . . ?
O1 C17 C18 108.4(4) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
O2 C18 C17 109.2(4) . . ?
O2 C18 H18A 109.8 . . ?
O2 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
O2 C19 H19A 109.8 . . ?
O2 C19 H19B 109.8 . . ?
O2 C19 C20 109.2(4) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
O3 C20 C19 108.5(4) . . ?
O3 C20 H20A 110.0 . . ?
O3 C20 H20B 110.0 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O3 C21 H21A 109.9 . . ?
O3 C21 H21B 109.9 . . ?
O3 C21 C22 108.9(4) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
O4 C22 C21 109.0(4) . . ?
O4 C22 H22A 109.9 . . ?
O4 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O4 C23 H23A 110.0 . . ?
O4 C23 H23B 110.0 . . ?
O4 C23 C24 108.5(4) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
O5 C24 C23 109.0(3) . . ?
O5 C24 H24A 109.9 . . ?
O5 C24 H24B 109.9 . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O5 C25 H25A 109.8 . . ?
O5 C25 H25B 109.8 . . ?
O5 C25 C26 109.2(4) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
O6 C26 C25 108.4(4) . . ?
O6 C26 H26A 110.0 . . ?
O6 C26 H26B 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
O6 C27 H27A 110.2 . . ?
O6 C27 H27B 110.2 . . ?
O6 C27 C28 107.6(4) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
O1 C28 C27 108.0(5) . . ?
O1 C28 H28A 110.1 . . ?
O1 C28 H28B 110.1 . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?

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
Si1 C1 C2 Si2 172.1(3) . . . . ?
Si1 C3 C4 Si3 -177.2(3) . . . . ?
Si1 C5 C6 C7 -178.7(3) . . . . ?
Si1 C5 C10 C9 178.7(3) . . . . ?
Si1 C11 C12 C13 -179.8(3) . . . . ?
Si1 C11 C16 C15 179.8(3) . . . . ?
F1 Si2 F2 K1 65.9(2) . . . . ?
F1 Si2 F3 K1 -47.9(2) . . . . ?
F1 Si2 C2 C1 -126.9(4) . . . . ?
F2 Si2 F1 K1 -44.74(15) . . . . ?
F2 Si2 F3 K1 37.92(19) . . . . ?
F2 Si2 C2 C1 146.5(4) . . . . ?
F3 Si2 F1 K1 43.0(2) . . . . ?
F3 Si2 F2 K1 -47.1(3) . . . . ?
F3 Si2 C2 C1 56.4(5) . . . . ?
F4 Si2 F1 K1 133.68(15) . . . . ?
F4 Si2 F3 K1 -137.85(17) . . . . ?
F4 Si2 C2 C1 -36.0(4) . . . . ?
F5 Si3 F7 K1 15.9(8) . . . 1_656 ?
F5 Si3 C4 C3 179.0(4) . . . . ?
F6 Si3 F7 K1 131.2(7) . . . 1_656 ?
F6 Si3 C4 C3 56.8(6) . . . . ?
F7 Si3 C4 C3 -60.3(6) . . . . ?
C1 Si1 C3 C4 54.0(5) . . . . ?
C1 Si1 C5 C6 -18.1(3) . . . . ?
C1 Si1 C5 C10 163.2(2) . . . . ?
C1 Si1 C11 C12 -85.0(3) . . . . ?
C1 Si1 C11 C16 95.1(3) . . . . ?
C2 Si2 F1 K1 -134.0(2) . . . . ?
C2 Si2 F2 K1 -172.5(2) . . . . ?
C2 Si2 F3 K1 129.0(2) . . . . ?
C3 Si1 C1 C2 168.8(4) . . . . ?
C3 Si1 C5 C6 99.8(3) . . . . ?
C3 Si1 C5 C10 -78.9(3) . . . . ?
C3 Si1 C11 C12 157.6(3) . . . . ?
C3 Si1 C11 C16 -22.2(3) . . . . ?
C4 Si3 F7 K1 -106.9(8) . . . 1_656 ?
C5 Si1 C1 C2 -72.2(4) . . . . ?
C5 Si1 C3 C4 -67.4(5) . . . . ?
C5 Si1 C11 C12 38.9(3) . . . . ?
C5 Si1 C11 C16 -141.0(3) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C11 Si1 C1 C2 49.7(4) . . . . ?
C11 Si1 C3 C4 173.7(4) . . . . ?
C11 Si1 C5 C6 -140.9(2) . . . . ?
C11 Si1 C5 C10 40.3(3) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
Si1B C1B C2B Si2B -175.2(13) . . . . ?
Si1B C3B C4B Si3B 160(3) . . . . ?
Si1B C5B C6B C7B 175.2(17) . . . . ?
Si1B C5B C10B C9B -174.9(18) . . . . ?
Si1B C11B C12B C13B 174.1(17) . . . . ?
Si1B C11B C16B C15B -173(2) . . . . ?
F1B Si2B F2B K1 74.1(13) . . . . ?
F1B Si2B F3B K1 -28(2) . . . . ?
F2B Si2B F3B K1 46.6(14) . . . . ?
F3B Si2B F2B K1 -52.9(17) . . . . ?
F4B Si2B F2B K1 -62(5) . . . . ?
F4B Si2B F3B K1 -136.2(12) . . . . ?
F5B Si3B F7B K1 -51(10) . . . 1_656 ?
F5B Si3B C4B C3B 160(5) . . . . ?
F6B Si3B F7B K1 37(10) . . . 1_656 ?
F6B Si3B C4B C3B 67(6) . . . . ?
F7B Si3B C4B C3B -59(6) . . . . ?
C1B Si1B C5B C6B -21.0(17) . . . . ?
C1B Si1B C5B C10B 154.1(15) . . . . ?
C1B Si1B C11B C12B -83.2(16) . . . . ?
C1B Si1B C11B C16B 90.2(19) . . . . ?
C2B Si2B F2B K1 -170.2(13) . . . . ?
C2B Si2B F3B K1 130.4(13) . . . . ?
C3B Si1B C1B C2B 60(2) . . . . ?
C3B Si1B C5B C6B 100.2(18) . . . . ?
C3B Si1B C5B C10B -84.7(19) . . . . ?
C3B Si1B C11B C12B 158.6(17) . . . . ?
C3B Si1B C11B C16B -28(2) . . . . ?
C4B Si3B F7B K1 151(9) . . . 1_656 ?
C5B Si1B C1B C2B -179.8(17) . . . . ?
C5B Si1B C11B C12B 43.0(17) . . . . ?
C5B Si1B C11B C16B -143.6(16) . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C5B C10B C9B 0.0 . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B C5B 0.0 . . . . ?
C10B C5B C6B C7B 0.0 . . . . ?
C11B Si1B C1B C2B -54(2) . . . . ?
C11B Si1B C5B C6B -147.9(14) . . . . ?
C11B Si1B C5B C10B 27.2(19) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C11B C16B C15B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C11B 0.0 . . . . ?
C16B C11B C12B C13B 0.0 . . . . ?
K1 Si2 C2 C1 138.5(3) . . . . ?
K1 O1 C17 C18 34.8(5) . . . . ?
K1 O1 C28 C27 -41.0(6) . . . . ?
K1 O2 C18 C17 63.6(4) . . . . ?
K1 O2 C19 C20 -60.5(4) . . . . ?
K1 O3 C20 C19 -38.3(5) . . . . ?
K1 O3 C21 C22 41.2(5) . . . . ?
K1 O4 C22 C21 58.1(4) . . . . ?
K1 O4 C23 C24 -62.2(3) . . . . ?
K1 O5 C24 C23 -33.1(4) . . . . ?
K1 O5 C25 C26 40.3(4) . . . . ?
K1 O6 C26 C25 58.4(4) . . . . ?
K1 O6 C27 C28 -58.3(5) . . . . ?
O1 C17 C18 O2 -67.1(5) . . . . ?
O2 C19 C20 O3 67.9(5) . . . . ?
O3 C21 C22 O4 -68.0(5) . . . . ?
O4 C23 C24 O5 64.5(4) . . . . ?
O5 C25 C26 O6 -67.1(5) . . . . ?
O6 C27 C28 O1 65.8(6) . . . . ?
C17 O1 C28 C27 176.5(4) . . . . ?
C18 O2 C19 C20 179.8(4) . . . . ?
C19 O2 C18 C17 -177.0(4) . . . . ?
C20 O3 C21 C22 -178.4(4) . . . . ?
C21 O3 C20 C19 -178.5(4) . . . . ?
C22 O4 C23 C24 177.5(4) . . . . ?
C23 O4 C22 C21 178.5(4) . . . . ?
C24 O5 C25 C26 -176.7(4) . . . . ?
C25 O5 C24 C23 -175.3(4) . . . . ?
C26 O6 C27 C28 177.7(5) . . . . ?
C27 O6 C26 C25 -176.5(4) . . . . ?
C28 O1 C17 C18 177.9(4) . . . . ?

_olex2_date_sample_data_collection 2016-01-05
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.372
_oxdiff_exptl_absorpt_empirical_full_min 0.608
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_horst39
_database_code_depnum_ccdc_archive 'CCDC 1520264'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_audit_creation_date             2015-08-25
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H14 Cl6 Si3'
_chemical_formula_sum            'C16 H14 Cl6 Si3'
_chemical_formula_weight         503.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H14 Cl6 Si4'
_chemical_oxdiff_usercomment     ' '
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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   17.2081(9)
_cell_length_b                   11.5831(8)
_cell_length_c                   11.3044(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.810(5)
_cell_angle_gamma                90
_cell_volume                     2253.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5023
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      66.4180
_cell_measurement_theta_min      4.5980
_exptl_absorpt_coefficient_mu    8.486
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1016.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 5 -1 0.0289
-2 -5 1 0.0239
0 1 5 0.0536
1 0 0 0.0396
-1 0 0 0.0396
5 -1 -4 0.0470
-5 0 -1 0.0383

_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.053
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0116 5.0116 -1.0037 -0.6719 -0.1855 -0.0975
-2.0116 -5.0116 1.0037 0.6719 0.1855 0.0975
0.0412 1.0107 4.9924 -0.2044 0.5990 0.2826
0.9958 -0.0010 -0.0005 -0.0207 0.0327 -0.0803
-0.9958 0.0010 0.0005 0.0207 -0.0327 0.0803
4.9451 -1.0143 -3.9961 0.0856 -0.3105 -0.6320
-4.9862 0.0036 -0.9964 0.1188 -0.2885 0.3494

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7654
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.972
_diffrn_reflns_theta_min         4.602
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9932
_diffrn_measured_fraction_theta_max 0.9944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  -8.00   1.00   20.00    --  -38.50 -19.00 -30.00  107
  2  ω    -53.00  33.00   1.00   20.00    --  -38.50  38.00 150.00   86
  3  ω     69.00 119.00   1.00   20.00    --   43.20 178.00 -90.00   50
  4  ω     71.00 124.00   1.00   20.00    --   43.20 178.00 120.00   53
  5  ω    -22.00  52.00   1.00   20.00    --   43.20 -57.00-120.00   74
  6  ω     96.00 146.00   1.00   74.00    --  111.00 125.00 -90.00   50
  7  ω     46.00  98.00   1.00   74.00    --  111.00 -61.00-150.00   52
  8  ω     98.00 178.00   1.00   74.00    --  111.00  30.00  90.00   80
  9  ω    131.00 159.00   1.00   74.00    --  111.00  77.00  30.00   28
 10  ω     82.00 123.00   1.00   74.00    --  111.00  77.00  30.00   41
 11  ω     40.00 133.00   1.00   74.00    --  111.00 -77.00 -60.00   93
 12  ω     53.00 108.00   1.00   74.00    --  111.00-125.00 120.00   55
 13  ω    122.00 167.00   1.00   74.00    --  111.00  61.00 -30.00   45
 14  ω     37.00  82.00   1.00   74.00    --  111.00 -94.00-150.00   45
 15  ω     43.00 117.00   1.00   74.00    --  111.00-125.00 -30.00   74
 16  ω     86.00 117.00   1.00   74.00    --  111.00  61.00 -30.00   31
 17  ω    113.00 176.00   1.00   74.00    --  111.00 125.00-120.00   63
 18  ω     87.00 178.00   1.00   74.00    --  111.00  61.00   0.00   91
 19  ω     69.00 116.00   1.00   74.00    --  111.00-125.00  60.00   47
 20  ω     45.00 122.00   1.00   74.00    --  111.00-125.00-150.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0209701000
_diffrn_orient_matrix_UB_12      -0.1286040000
_diffrn_orient_matrix_UB_13      -0.0147302000
_diffrn_orient_matrix_UB_21      0.0329033000
_diffrn_orient_matrix_UB_22      -0.0252150000
_diffrn_orient_matrix_UB_23      0.1248089000
_diffrn_orient_matrix_UB_31      -0.0805500000
_diffrn_orient_matrix_UB_32      0.0234031000
_diffrn_orient_matrix_UB_33      0.0525404000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1865
_reflns_number_total             2008
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+14.1992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1454
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Si1 Si 0.5000 0.39595(13) 0.2500 0.0285(3) Uani 1 2 d S T P . .
Cl3 Cl 0.17312(6) 0.44130(10) 0.28684(11) 0.0480(3) Uani 1 1 d . . . . .
Cl1 Cl 0.27571(6) 0.66298(10) 0.38026(10) 0.0471(3) Uani 1 1 d . . . . .
Cl2 Cl 0.21559(8) 0.64765(13) 0.10456(11) 0.0647(4) Uani 1 1 d . . . . .
Si2 Si 0.25724(6) 0.55407(11) 0.24101(10) 0.0350(3) Uani 1 1 d . . . . .
C2 C 0.3455(2) 0.4748(4) 0.2072(3) 0.0323(8) Uani 1 1 d . . . . .
H2 H 0.3441 0.4212 0.1436 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5182(3) 0.1593(4) 0.5837(4) 0.0390(10) Uani 1 1 d . . . . .
H6 H 0.521(3) 0.105(4) 0.652(4) 0.047 Uiso 1 1 d . U . . .
C3 C 0.5083(2) 0.3033(3) 0.3853(3) 0.0287(8) Uani 1 1 d . . . . .
C1 C 0.4121(2) 0.4881(4) 0.2671(3) 0.0321(8) Uani 1 1 d . . . . .
H1 H 0.4150 0.5493 0.3229 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5559(2) 0.2062(4) 0.3865(4) 0.0401(10) Uani 1 1 d . . . . .
H4 H 0.5851 0.1882 0.3182 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4711(2) 0.2555(4) 0.5854(3) 0.0381(9) Uani 1 1 d . . . . .
H7 H 0.4423 0.2728 0.6542 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4657(2) 0.3269(4) 0.4879(3) 0.0350(9) Uani 1 1 d . . . . .
H8 H 0.4329 0.3927 0.4901 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5616(3) 0.1354(4) 0.4847(4) 0.0433(10) Uani 1 1 d . . . . .
H5 H 0.5953 0.0705 0.4842 0.052 Uiso 1 1 calc R 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
Si1 C3 1.872(4) 2_655 ?
Si1 C3 1.872(4) . ?
Si1 C1 1.864(4) . ?
Si1 C1 1.864(4) 2_655 ?
Cl3 Si2 2.0226(16) . ?
Cl1 Si2 2.0387(15) . ?
Cl2 Si2 2.0092(16) . ?
Si2 C2 1.821(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.330(5) . ?
C6 H6 0.99(5) . ?
C6 C7 1.378(6) . ?
C6 C5 1.382(6) . ?
C3 C4 1.391(6) . ?
C3 C8 1.407(5) . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.384(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(6) . ?
C8 H8 0.9500 . ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Si1 C3 110.1(2) . 2_655 ?
C1 Si1 C3 107.23(16) 2_655 2_655 ?
C1 Si1 C3 111.10(16) . 2_655 ?
C1 Si1 C3 107.23(16) . . ?
C1 Si1 C3 111.10(16) 2_655 . ?
C1 Si1 C1 110.1(3) . 2_655 ?
Cl3 Si2 Cl1 107.83(7) . . ?
Cl2 Si2 Cl3 107.24(7) . . ?
Cl2 Si2 Cl1 108.00(8) . . ?
C2 Si2 Cl3 109.30(15) . . ?
C2 Si2 Cl1 110.66(14) . . ?
C2 Si2 Cl2 113.62(14) . . ?
Si2 C2 H2 118.3 . . ?
C1 C2 Si2 123.3(3) . . ?
C1 C2 H2 118.3 . . ?
C7 C6 H6 122(3) . . ?
C7 C6 C5 119.9(4) . . ?
C5 C6 H6 118(3) . . ?
C4 C3 Si1 120.6(3) . . ?
C4 C3 C8 117.5(4) . . ?
C8 C3 Si1 121.8(3) . . ?
Si1 C1 H1 117.5 . . ?
C2 C1 Si1 125.1(3) . . ?
C2 C1 H1 117.5 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C3 C4 C5 -178.7(4) . . . . ?
Si1 C3 C8 C7 178.2(3) . . . . ?
Cl3 Si2 C2 C1 -118.5(3) . . . . ?
Cl1 Si2 C2 C1 0.1(4) . . . . ?
Cl2 Si2 C2 C1 121.8(3) . . . . ?
Si2 C2 C1 Si1 171.3(2) . . . . ?
C6 C7 C8 C3 -0.3(7) . . . . ?
C3 Si1 C3 C4 42.9(3) 2_655 . . . ?
C3 Si1 C3 C8 -135.5(4) 2_655 . . . ?
C3 Si1 C1 C2 12.9(4) 2_655 . . . ?
C3 Si1 C1 C2 -107.4(4) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C1 Si1 C3 C4 163.9(3) . . . . ?
C1 Si1 C3 C4 -75.7(4) 2_655 . . . ?
C1 Si1 C3 C8 105.9(3) 2_655 . . . ?
C1 Si1 C3 C8 -14.5(4) . . . . ?
C1 Si1 C1 C2 131.5(4) 2_655 . . . ?
C4 C3 C8 C7 -0.3(6) . . . . ?
C7 C6 C5 C4 -1.9(7) . . . . ?
C8 C3 C4 C5 -0.2(7) . . . . ?
C5 C6 C7 C8 1.5(7) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.794
_oxdiff_exptl_absorpt_empirical_full_min 0.587
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_horst28
_database_code_depnum_ccdc_archive 'CCDC 1520263'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_audit_creation_date             2014-12-03
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H26 Cl2 Si3'
_chemical_formula_sum            'C20 H26 Cl2 Si3'
_chemical_formula_weight         421.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H33 Si3 Cl2'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   17.3643(4)
_cell_length_b                   11.5112(3)
_cell_length_c                   11.4420(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.416(3)
_cell_angle_gamma                90
_cell_volume                     2287.02(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21088
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.0440
_cell_measurement_theta_min      2.3350
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.4331
_exptl_crystal_size_mid          0.1662
_exptl_crystal_size_min          0.1244
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44651
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.123
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.9484
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   76.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.0781   57.0000  -60.0000 114

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706   57.0000  -30.0000 114

#__ type_ start__ end____ width___ exp.time_
  3 omega  -46.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706  -38.0000  -30.0000 117

#__ type_ start__ end____ width___ exp.time_
  4 omega  -46.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706  -38.0000   90.0000 117

#__ type_ start__ end____ width___ exp.time_
  5 omega  -39.00   -7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706  133.0000  125.0746 32

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706   57.0000  -90.0000 114

#__ type_ start__ end____ width___ exp.time_
  7 omega   -8.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706   77.0000    0.0000 128

#__ type_ start__ end____ width___ exp.time_
  8 omega   -8.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706   77.0000   60.0000 128

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706  -99.0000   90.0000 110

#__ type_ start__ end____ width___ exp.time_
 10 omega   -3.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706   57.0000 -150.0000 114

#__ type_ start__ end____ width___ exp.time_
 11 omega   -3.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706   57.0000  150.0000 114

#__ type_ start__ end____ width___ exp.time_
 12 omega -105.00   -2.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -35.4269  125.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 13 omega  -73.00   41.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -35.4269   57.0000  -60.0000 114

#__ type_ start__ end____ width___ exp.time_
 14 omega  -94.00  -35.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.0781 -178.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
 15 omega  -56.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706    0.0000 -150.0000 182

#__ type_ start__ end____ width___ exp.time_
 16 omega    2.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706 -125.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
 17 omega  -56.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706    0.0000 -180.0000 182

#__ type_ start__ end____ width___ exp.time_
 18 omega  -32.00    1.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706  122.0000 -157.9822 33

#__ type_ start__ end____ width___ exp.time_
 19 omega  -56.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706    0.0000 -120.0000 182

#__ type_ start__ end____ width___ exp.time_
 20 omega  -56.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706    0.0000  -90.0000 182

#__ type_ start__ end____ width___ exp.time_
 21 omega  -56.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706    0.0000  -60.0000 182

#__ type_ start__ end____ width___ exp.time_
 22 omega  -56.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706    0.0000  -30.0000 182

#__ type_ start__ end____ width___ exp.time_
 23 omega  -56.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706    0.0000    0.0000 182

#__ type_ start__ end____ width___ exp.time_
 24 omega  -73.00   41.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -35.4269   57.0000 -120.0000 114

#__ type_ start__ end____ width___ exp.time_
 25 omega  -38.00   76.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.0781   57.0000 -150.0000 114

#__ type_ start__ end____ width___ exp.time_
 26 omega  -56.00   60.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706    0.0000   60.0000 116

#__ type_ start__ end____ width___ exp.time_
 27 omega  -56.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2706    0.0000   30.0000 182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0299965000
_diffrn_orient_matrix_UB_12      0.0376300000
_diffrn_orient_matrix_UB_13      0.0188070000
_diffrn_orient_matrix_UB_21      0.0246025000
_diffrn_orient_matrix_UB_22      -0.0485155000
_diffrn_orient_matrix_UB_23      0.0082545000
_diffrn_orient_matrix_UB_31      0.0127969000
_diffrn_orient_matrix_UB_32      0.0052611000
_diffrn_orient_matrix_UB_33      -0.0584822000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.7338 36637 11885
2 0.2662 0 11884

_diffrn_oxdiff_twin_integration_method simultaneous
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2003
_reflns_number_total             2333
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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_collection       
;
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_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0411P)²+2.1850P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.82731(2) 0.55880(3) 0.28008(4) 0.02601(14) Uani 1 1 d . . . . .
Si1 Si 0.5000 0.60709(5) 0.2500 0.01600(16) Uani 1 2 d S T P . .
Si2 Si 0.74073(3) 0.43819(4) 0.24385(4) 0.01685(13) Uani 1 1 d . . . . .
C1 C 0.58748(9) 0.51425(13) 0.26942(14) 0.0179(3) Uani 1 1 d . . . . .
H1 H 0.5848 0.4549 0.3243 0.022 Uiso 1 1 calc R U . . .
C2 C 0.65336(9) 0.52577(14) 0.21136(14) 0.0186(3) Uani 1 1 d . . . . .
H2 H 0.6557 0.5804 0.1516 0.022 Uiso 1 1 calc R U . . .
C3 C 0.77241(11) 0.35219(17) 0.11696(16) 0.0302(4) Uani 1 1 d . . . . .
H3A H 0.7335 0.2962 0.0971 0.045 Uiso 1 1 calc R U . . .
H3B H 0.8195 0.3126 0.1361 0.045 Uiso 1 1 calc R U . . .
H3C H 0.7807 0.4029 0.0517 0.045 Uiso 1 1 calc R U . . .
C4 C 0.72743(10) 0.34926(15) 0.37669(15) 0.0230(4) Uani 1 1 d . . . . .
H4A H 0.7744 0.3087 0.3945 0.034 Uiso 1 1 calc R U . . .
H4B H 0.6868 0.2941 0.3635 0.034 Uiso 1 1 calc R U . . .
H4C H 0.7142 0.3988 0.4410 0.034 Uiso 1 1 calc R U . . .
C5 C 0.50812(9) 0.69980(13) 0.11655(14) 0.0170(3) Uani 1 1 d . . . . .
C6 C 0.55178(10) 0.80212(14) 0.11744(15) 0.0223(4) Uani 1 1 d . . . . .
H6 H 0.5773 0.8240 0.1857 0.027 Uiso 1 1 calc R U . . .
C7 C 0.55781(10) 0.87151(16) 0.01897(16) 0.0254(4) Uani 1 1 d . . . . .
H7 H 0.5875 0.9387 0.0215 0.030 Uiso 1 1 calc R U . . .
C8 C 0.51965(10) 0.84091(15) -0.08335(15) 0.0238(4) Uani 1 1 d . . . . .
H8 H 0.5234 0.8875 -0.1494 0.029 Uiso 1 1 calc R U . . .
C9 C 0.47590(10) 0.74039(15) -0.08635(15) 0.0244(4) Uani 1 1 d . . . . .
H9 H 0.4500 0.7196 -0.1547 0.029 Uiso 1 1 calc R U . . .
C10 C 0.47041(10) 0.67068(14) 0.01160(15) 0.0213(4) Uani 1 1 d . . . . .
H10 H 0.4411 0.6031 0.0079 0.026 Uiso 1 1 calc R 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
Cl1 Si2 2.0858(6) . ?
Si1 C1 1.8693(16) . ?
Si1 C1 1.8692(16) 2_655 ?
Si1 C5 1.8691(17) 2_655 ?
Si1 C5 1.8691(17) . ?
Si2 C2 1.8568(16) . ?
Si2 C3 1.8445(18) . ?
Si2 C4 1.8484(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.334(2) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.401(2) . ?
C5 C10 1.404(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(2) . ?
C10 H10 0.9300 . ?

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
C1 Si1 C1 110.26(10) 2_655 . ?
C5 Si1 C1 110.95(7) 2_655 2_655 ?
C5 Si1 C1 107.18(7) . 2_655 ?
C5 Si1 C1 110.95(7) . . ?
C5 Si1 C1 107.18(7) 2_655 . ?
C5 Si1 C5 110.36(10) . 2_655 ?
C2 Si2 Cl1 105.37(5) . . ?
C3 Si2 Cl1 107.16(7) . . ?
C3 Si2 C2 112.44(8) . . ?
C3 Si2 C4 112.94(9) . . ?
C4 Si2 Cl1 107.42(6) . . ?
C4 Si2 C2 111.01(8) . . ?
Si1 C1 H1 117.2 . . ?
C2 C1 Si1 125.68(13) . . ?
C2 C1 H1 117.2 . . ?
Si2 C2 H2 118.4 . . ?
C1 C2 Si2 123.29(13) . . ?
C1 C2 H2 118.4 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si1 121.21(13) . . ?
C6 C5 C10 117.13(15) . . ?
C10 C5 Si1 121.66(12) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.52(16) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.11(16) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.48(16) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.40(16) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.3 . . ?
C9 C10 C5 121.36(16) . . ?
C9 C10 H10 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Si2 C2 C1 -123.20(14) . . . . ?
Si1 C1 C2 Si2 174.74(8) . . . . ?
Si1 C5 C6 C7 -179.75(14) . . . . ?
Si1 C5 C10 C9 179.20(13) . . . . ?
C1 Si1 C1 C2 130.51(17) 2_655 . . . ?
C1 Si1 C5 C6 160.01(13) 2_655 . . . ?
C1 Si1 C5 C6 -79.56(15) . . . . ?
C1 Si1 C5 C10 -19.48(16) 2_655 . . . ?
C1 Si1 C5 C10 100.95(14) . . . . ?
C3 Si2 C2 C1 120.40(15) . . . . ?
C4 Si2 C2 C1 -7.21(17) . . . . ?
C5 Si1 C1 C2 -108.63(15) 2_655 . . . ?
C5 Si1 C1 C2 11.92(17) . . . . ?
C5 Si1 C5 C6 39.09(12) 2_655 . . . ?
C5 Si1 C5 C10 -140.40(16) 2_655 . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C6 C5 C10 C9 -0.3(3) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C9 C10 C5 0.6(3) . . . . ?
C10 C5 C6 C7 -0.2(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 -5 1 0.0612 4.9986 -4.9956 1.0007 -0.0192 0.3736 -0.0208
-5 5 -1 0.0632 -4.9986 4.9956 -1.0007 0.0192 -0.3736 0.0208
5 2 0 0.0831 4.9926 1.9961 -0.0112 0.2247 0.0259 0.0750
-5 -2 0 0.0831 -4.9926 -1.9961 0.0112 -0.2247 -0.0259 -0.0750
1 1 5 0.1928 1.0133 0.9998 4.9987 0.1620 0.0177 -0.2741
-1 -1 -5 0.1928 -1.0133 -0.9998 -4.9987 -0.1620 -0.0177 0.2741
-15 12 5 0.1158 -14.9705 11.9923 5.0059 0.0964 -0.9088 -0.4212
15 -12 -5 0.1158 14.9705 -11.9923 -5.0059 -0.0964 0.9088 0.4212

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_horst59
_database_code_depnum_ccdc_archive 'CCDC 1520270'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_audit_creation_date             2016-09-06
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C18 H36 K N2 O6), C16 H18 F8 Si3'
_chemical_formula_sum            'C52 H90 F8 K2 N4 O12 Si3'
_chemical_formula_weight         1277.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H54 F8 K2 N4 O12 Si3'
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'
F F 0.0727 0.0534 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.42848(16)
_cell_length_b                   14.5458(2)
_cell_length_c                   20.6353(3)
_cell_angle_alpha                101.0019(12)
_cell_angle_beta                 99.0164(12)
_cell_angle_gamma                106.2033(12)
_cell_volume                     3152.30(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    50130
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.7290
_cell_measurement_theta_min      3.2160
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1356
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -2 -1 0.0118
-5 2 1 0.0118
2 4 5 0.0500
-2 -4 -5 0.0500
-2 5 -5 0.0734
2 -5 5 0.0734

_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.024
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9990 -2.0064 -0.9789 -0.0758 -0.5685 -0.3557
-4.9990 2.0064 0.9789 0.0758 0.5685 0.3557
2.0026 4.0009 4.9780 -0.6919 0.0355 -0.4272
-2.0026 -4.0009 -4.9780 0.6919 -0.0355 0.4272
-1.9965 4.9978 -5.0248 -0.3212 0.0621 0.5372
1.9965 -4.9978 5.0248 0.3212 -0.0621 -0.5372

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.343
_diffrn_reflns_theta_min         3.265
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -11.00   1.00    2.73    --  -42.33 -77.00  60.00  105
  2  ω   -112.00 -16.00   1.00    2.73    --  -42.33 -57.00 -30.00   96
  3  ω   -115.00 -20.00   1.00    2.73    --  -42.33 -37.00 120.00   95
  4  ω    -69.00  28.00   1.00    2.73    --  -42.33  57.00 -60.00   97
  5  ω   -116.00 -11.00   1.00    2.73    --  -42.33 -77.00-120.00  105
  6  ω   -115.00 -20.00   1.00    2.73    --  -42.33 -37.00-150.00   95
  7  ω   -116.00 -11.00   1.00    2.73    --  -42.33 -77.00 -30.00  105
  8  ω   -115.00 -20.00   1.00    2.73    --  -42.33 -37.00   0.00   95
  9  ω    -69.00  28.00   1.00    2.73    --  -42.33  57.00 120.00   97
 10  ω   -129.00 -35.00   1.00    2.73    --  -42.33-178.00 -90.00   94
 11  ω   -116.00 -11.00   1.00    2.73    --  -42.33 -77.00 150.00  105
 12  ω     57.00 129.00   1.00    2.73    --   42.33 178.00 -60.00   72
 13  ω     39.00 121.00   1.00   12.50    --  111.00-125.00  90.00   82
 14  ω     81.00 178.00   1.00   12.50    --  111.00  70.00  77.56   97
 15  ω     81.00 178.00   1.00   12.50    --  111.00  73.00  11.59   97
 16  ω     81.00 178.00   1.00   12.50    --  111.00  72.00  79.66   97
 17  ω     80.00 178.00   1.00   12.50    --  111.00  75.00  85.72   98
 18  ω     80.00 107.00   1.00   12.50    --  111.00  76.00  50.44   27
 19  ω     32.00  73.00   1.00   12.50    --  111.00 -94.00-120.00   41
 20  ω     83.00 110.00   1.00   12.50    --  111.00  61.00 -30.00   27
 21  ω     80.00 106.00   1.00   12.50    --  111.00  77.00-150.00   26
 22  ω     41.00 138.00   1.00   12.50    --  111.00 -61.00 -60.00   97
 23  ω     80.00 112.00   1.00   12.50    --  111.00  77.00-180.00   32
 24  ω    117.00 164.00   1.00   12.50    --  111.00  77.00-180.00   47
 25  ω     80.00 176.00   1.00   12.50    --  111.00  77.00 150.00   96
 26  ω     80.00 151.00   1.00   12.50    --  111.00  77.00 -60.00   71
 27  ω     83.00 109.00   1.00   12.50    --  111.00  61.00-120.00   26
 28  ω     82.00 148.00   1.00   12.50    --  111.00  66.00-143.80   66
 29  ω     31.00 106.00   1.00   12.50    --  111.00 -94.00 120.00   75
 30  ω     31.00 109.00   1.00   12.50    --  111.00 -94.00 -60.00   78
 31  ω     82.00 178.00   1.00   12.50    --  111.00  69.00-112.96   96
 32  ω     85.00 177.00   1.00   12.50    --  111.00  52.00  85.36   92
 33  ω     81.00 173.00   1.00   12.50    --  111.00  77.00  30.00   92
 34  ω     83.00 109.00   1.00   12.50    --  111.00  61.00-180.00   26
 35  ω     39.00 121.00   1.00   12.50    --  111.00-125.00 120.00   82
 36  ω     84.00 176.00   1.00   12.50    --  111.00  61.00 120.00   92
 37  ω     80.00 107.00   1.00   12.50    --  111.00  77.00 120.00   27
 38  ω     30.00 103.00   1.00   12.50    --  111.00 -94.00-180.00   73
 39  ω     81.00 108.00   1.00   12.50    --  111.00  70.00 117.98   27
 40  ω     80.00 177.00   1.00   12.50    --  111.00  77.00 -30.00   97
 41  ω     83.00 149.00   1.00   12.50    --  111.00  61.00-150.00   66
 42  ω     80.00 107.00   1.00   12.50    --  111.00  77.00  90.00   27
 43  ω    121.00 178.00   1.00   12.50    --  111.00  77.00 -90.00   57
 44  ω     80.00 106.00   1.00   12.50    --  111.00  77.00   0.00   26
 45  ω     80.00 106.00   1.00   12.50    --  111.00  77.00 -90.00   26
 46  ω     65.00 121.00   1.00   12.50    --  111.00-125.00 -60.00   56
 47  ω     87.00 114.00   1.00   12.50    --  111.00  45.00 -60.00   27
 48  ω     83.00 109.00   1.00   12.50    --  111.00  61.00   0.00   26
 49  ω     84.00 109.00   1.00   12.50    --  111.00  61.00 -90.00   25
 50  ω     83.00 119.00   1.00   12.50    --  111.00  61.00 150.00   36
 51  ω    134.00 161.00   1.00   12.50    --  111.00  76.00  50.44   27
 52  ω     80.00 118.00   1.00   12.50    --  111.00  74.00  26.31   38
 53  ω     84.00 128.00   1.00   12.50    --  111.00  61.00 -60.00   44
 54  ω     86.00 136.00   1.00   12.50    --  111.00  55.00  14.32   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0647625000
_diffrn_orient_matrix_UB_12      -0.1126516000
_diffrn_orient_matrix_UB_13      -0.0224001000
_diffrn_orient_matrix_UB_21      -0.1016111000
_diffrn_orient_matrix_UB_22      0.0111193000
_diffrn_orient_matrix_UB_23      0.0390739000
_diffrn_orient_matrix_UB_31      -0.0788370000
_diffrn_orient_matrix_UB_32      0.0119544000
_diffrn_orient_matrix_UB_33      -0.0637003000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11890
_reflns_number_total             12436
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         12436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0434P)²+1.1217P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Si1 Si 0.71137(3) 0.44600(2) 0.82298(2) 0.02028(7) Uani 1 1 d . . . . .
Si2 Si 0.60792(4) 0.14791(3) 0.65757(2) 0.02955(9) Uani 1 1 d . . . . .
Si3 Si 0.48235(3) 0.65269(3) 0.77365(2) 0.02393(8) Uani 1 1 d . . . . .
F1 F 0.74424(9) 0.12189(6) 0.65952(5) 0.0408(2) Uani 1 1 d . . . . .
F2 F 0.54703(10) 0.04227(6) 0.67375(5) 0.0461(2) Uani 1 1 d . . . . .
F3 F 0.46907(7) 0.16731(6) 0.65306(4) 0.03403(18) Uani 1 1 d . . . . .
F4 F 0.59882(9) 0.14887(7) 0.57881(4) 0.0407(2) Uani 1 1 d . . . . .
F5A F 0.33216(9) 0.58780(9) 0.75880(6) 0.0349(3) Uani 0.7581(12) 1 d . . P A 1
F6A F 0.63092(12) 0.73167(10) 0.78870(8) 0.0450(3) Uani 0.7581(12) 1 d . . P A
1
F7A F 0.46016(12) 0.67103(12) 0.69862(6) 0.0489(3) Uani 0.7581(12) 1 d . . P A
1
F8A F 0.46008(13) 0.73111(10) 0.83666(7) 0.0425(3) Uani 0.7581(12) 1 d . . P A
1
F5B F 0.4634(4) 0.5988(4) 0.6880(2) 0.0489(3) Uani 0.2419(12) 1 d . . P A 2
F6B F 0.4856(4) 0.6996(3) 0.8502(2) 0.0425(3) Uani 0.2419(12) 1 d . . P A 2
F7B F 0.5876(4) 0.7396(3) 0.7682(3) 0.0450(3) Uani 0.2419(12) 1 d . . P A 2
F8B F 0.3339(3) 0.6428(3) 0.7523(2) 0.0349(3) Uani 0.2419(12) 1 d . . P A 2
C1A C 0.6573(3) 0.3904(4) 0.89454(17) 0.0188(3) Uiso 0.517(15) 1 d . . P B 1
C2A C 0.6247(7) 0.4491(5) 0.9451(4) 0.0252(11) Uani 0.517(15) 1 d . . P B 1
H2A H 0.6283 0.5130 0.9426 0.030 Uiso 0.517(15) 1 calc R . P B 1
C3A C 0.5866(6) 0.4156(6) 0.9999(3) 0.0253(12) Uani 0.517(15) 1 d . . P B 1
H3A H 0.5653 0.4566 1.0332 0.030 Uiso 0.517(15) 1 calc R . P B 1
C4A C 0.5810(7) 0.3210(6) 1.0041(4) 0.0248(13) Uani 0.517(15) 1 d . . P B 1
H4A H 0.5541 0.2966 1.0396 0.030 Uiso 0.517(15) 1 calc R . P B 1
C5A C 0.6161(7) 0.2634(4) 0.9545(3) 0.0312(12) Uani 0.517(15) 1 d . . P B 1
H5A H 0.6126 0.1994 0.9566 0.037 Uiso 0.517(15) 1 calc R . P B 1
C6A C 0.6566(7) 0.2995(4) 0.9014(3) 0.0262(10) Uani 0.517(15) 1 d . . P B 1
H6A H 0.6839 0.2603 0.8699 0.031 Uiso 0.517(15) 1 calc R . P B 1
C1B C 0.6612(3) 0.4134(5) 0.9000(2) 0.0188(3) Uiso 0.483(15) 1 d . . P B 2
C2B C 0.6522(8) 0.4810(7) 0.9555(4) 0.0261(12) Uani 0.483(15) 1 d . . P B 2
H2B H 0.6729 0.5474 0.9551 0.031 Uiso 0.483(15) 1 calc R . P B 2
C3B C 0.6135(7) 0.4525(8) 1.0112(4) 0.0313(14) Uani 0.483(15) 1 d . . P B 2
H3B H 0.6138 0.5004 1.0483 0.038 Uiso 0.483(15) 1 calc R . P B 2
C4B C 0.5748(7) 0.3551(8) 1.0121(5) 0.0318(17) Uani 0.483(15) 1 d . . P B 2
H4B H 0.5467 0.3369 1.0492 0.038 Uiso 0.483(15) 1 calc R . P B 2
C5B C 0.5773(7) 0.2841(6) 0.9584(3) 0.0376(13) Uani 0.483(15) 1 d . . P B 2
H5B H 0.5510 0.2177 0.9588 0.045 Uiso 0.483(15) 1 calc R . P B 2
C6B C 0.6198(7) 0.3127(6) 0.9031(3) 0.0348(13) Uani 0.483(15) 1 d . . P B 2
H6B H 0.6212 0.2641 0.8670 0.042 Uiso 0.483(15) 1 calc R . P B 2
C7 C 0.88691(11) 0.48422(9) 0.84022(6) 0.0220(2) Uani 1 1 d . . . . .
C8 C 0.94775(12) 0.48860(9) 0.78639(6) 0.0238(2) Uani 1 1 d . . . . .
H8 H 0.9003 0.4662 0.7422 0.029 Uiso 1 1 calc R . . . .
C9 C 1.07716(12) 0.52559(10) 0.79735(7) 0.0268(3) Uani 1 1 d . . . . .
H9 H 1.1153 0.5281 0.7608 0.032 Uiso 1 1 calc R . . . .
C10 C 1.14927(12) 0.55878(11) 0.86302(7) 0.0310(3) Uani 1 1 d . . . . .
H10 H 1.2359 0.5839 0.8706 0.037 Uiso 1 1 calc R . . . .
C11 C 1.09152(13) 0.55435(12) 0.91729(7) 0.0330(3) Uani 1 1 d . . . . .
H11 H 1.1396 0.5760 0.9613 0.040 Uiso 1 1 calc R . . . .
C12 C 0.96218(12) 0.51759(11) 0.90594(7) 0.0278(3) Uani 1 1 d . . . . .
H12 H 0.9247 0.5151 0.9427 0.033 Uiso 1 1 calc R . . . .
C13 C 0.63988(11) 0.34829(9) 0.74152(6) 0.0223(2) Uani 1 1 d . . . . .
H13A H 0.5511 0.3217 0.7392 0.027 Uiso 1 1 calc R . . . .
H13B H 0.6490 0.3801 0.7045 0.027 Uiso 1 1 calc R . . . .
C14 C 0.69155(12) 0.26095(10) 0.72914(7) 0.0266(3) Uani 1 1 d . . . . .
H14A H 0.6989 0.2388 0.7706 0.032 Uiso 1 1 calc R . . . .
H14B H 0.7758 0.2869 0.7228 0.032 Uiso 1 1 calc R . . . .
C15 C 0.66791(12) 0.55865(10) 0.81421(7) 0.0256(3) Uani 1 1 d . . . . .
H15A H 0.7020 0.6077 0.8572 0.031 Uiso 1 1 calc R . . . .
H15B H 0.7086 0.5855 0.7809 0.031 Uiso 1 1 calc R . . . .
C16 C 0.52770(12) 0.54513(10) 0.79348(7) 0.0286(3) Uani 1 1 d . . . . .
H16A H 0.4892 0.5267 0.8298 0.034 Uiso 1 1 calc R . . . .
H16B H 0.4916 0.4899 0.7540 0.034 Uiso 1 1 calc R . . . .
K1 K 0.07680(2) 0.24929(2) 0.46322(2) 0.01830(6) Uani 1 1 d . . . . .
O1 O 0.15493(8) 0.08836(6) 0.41478(5) 0.02352(18) Uani 1 1 d . . . . .
O2 O -0.09793(8) 0.05709(6) 0.42045(4) 0.02335(18) Uani 1 1 d . . . . .
O3 O 0.22760(9) 0.39805(7) 0.41358(5) 0.0304(2) Uani 1 1 d . . . . .
O4 O -0.03571(8) 0.34911(6) 0.37673(5) 0.02472(18) Uani 1 1 d . . . . .
O5 O 0.23364(8) 0.31229(7) 0.59396(5) 0.02695(19) Uani 1 1 d . . . . .
O6 O -0.01384(8) 0.32204(6) 0.57657(4) 0.02138(17) Uani 1 1 d . . . . .
N1 N 0.35298(10) 0.27904(8) 0.47813(6) 0.0268(2) Uani 1 1 d . . . . .
N2 N -0.19664(9) 0.22400(8) 0.44603(5) 0.0205(2) Uani 1 1 d . . . . .
C17 C 0.36757(12) 0.19168(11) 0.43510(7) 0.0322(3) Uani 1 1 d . . . . .
H17A H 0.4534 0.1925 0.4477 0.039 Uiso 1 1 calc R . . . .
H17B H 0.3520 0.1959 0.3884 0.039 Uiso 1 1 calc R . . . .
C18 C 0.28176(13) 0.09483(11) 0.44003(8) 0.0335(3) Uani 1 1 d . . . . .
H18A H 0.3011 0.0404 0.4138 0.040 Uiso 1 1 calc R . . . .
H18B H 0.2935 0.0906 0.4868 0.040 Uiso 1 1 calc R . . . .
C19 C 0.07175(13) -0.00675(9) 0.41195(8) 0.0298(3) Uani 1 1 d . . . . .
H19A H 0.0747 -0.0164 0.4573 0.036 Uiso 1 1 calc R . . . .
H19B H 0.0970 -0.0577 0.3858 0.036 Uiso 1 1 calc R . . . .
C20 C -0.05850(13) -0.01410(9) 0.37974(7) 0.0293(3) Uani 1 1 d . . . . .
H20A H -0.0609 -0.0024 0.3349 0.035 Uiso 1 1 calc R . . . .
H20B H -0.1146 -0.0799 0.3752 0.035 Uiso 1 1 calc R . . . .
C21 C -0.22428(12) 0.04785(10) 0.39270(7) 0.0275(3) Uani 1 1 d . . . . .
H21A H -0.2775 -0.0192 0.3875 0.033 Uiso 1 1 calc R . . . .
H21B H -0.2308 0.0618 0.3484 0.033 Uiso 1 1 calc R . . . .
C22 C -0.26668(11) 0.11933(9) 0.43912(7) 0.0248(3) Uani 1 1 d . . . . .
H22A H -0.3547 0.1083 0.4219 0.030 Uiso 1 1 calc R . . . .
H22B H -0.2574 0.1058 0.4836 0.030 Uiso 1 1 calc R . . . .
C23 C 0.41499(13) 0.36823(11) 0.45752(8) 0.0376(3) Uani 1 1 d . . . . .
H23A H 0.4939 0.3640 0.4477 0.045 Uiso 1 1 calc R . . . .
H23B H 0.4335 0.4253 0.4951 0.045 Uiso 1 1 calc R . . . .
C24 C 0.33907(13) 0.38401(12) 0.39652(8) 0.0373(3) Uani 1 1 d . . . . .
H24A H 0.3867 0.4416 0.3838 0.045 Uiso 1 1 calc R . . . .
H24B H 0.3180 0.3270 0.3585 0.045 Uiso 1 1 calc R . . . .
C25 C 0.16723(13) 0.43824(10) 0.36604(7) 0.0287(3) Uani 1 1 d . . . . .
H25A H 0.1502 0.3963 0.3208 0.034 Uiso 1 1 calc R . . . .
H25B H 0.2210 0.5033 0.3668 0.034 Uiso 1 1 calc R . . . .
C26 C 0.04713(13) 0.44535(9) 0.38376(7) 0.0283(3) Uani 1 1 d . . . . .
H26A H 0.0638 0.4839 0.4300 0.034 Uiso 1 1 calc R . . . .
H26B H 0.0090 0.4783 0.3541 0.034 Uiso 1 1 calc R . . . .
C27 C -0.15858(13) 0.35279(11) 0.38000(8) 0.0328(3) Uani 1 1 d . . . . .
H27A H -0.1949 0.3694 0.3399 0.039 Uiso 1 1 calc R . . . .
H27B H -0.1540 0.4035 0.4193 0.039 Uiso 1 1 calc R . . . .
C28 C -0.23953(12) 0.25388(11) 0.38466(7) 0.0302(3) Uani 1 1 d . . . . .
H28A H -0.3239 0.2560 0.3833 0.036 Uiso 1 1 calc R . . . .
H28B H -0.2425 0.2040 0.3453 0.036 Uiso 1 1 calc R . . . .
C29 C 0.40768(13) 0.28853(12) 0.54939(7) 0.0340(3) Uani 1 1 d . . . . .
H29A H 0.4980 0.3142 0.5570 0.041 Uiso 1 1 calc R . . . .
H29B H 0.3864 0.2234 0.5583 0.041 Uiso 1 1 calc R . . . .
C30 C 0.36427(13) 0.35518(12) 0.59878(8) 0.0366(3) Uani 1 1 d . . . . .
H30A H 0.4101 0.3642 0.6445 0.044 Uiso 1 1 calc R . . . .
H30B H 0.3803 0.4194 0.5887 0.044 Uiso 1 1 calc R . . . .
C31 C 0.19236(12) 0.36868(10) 0.64435(6) 0.0275(3) Uani 1 1 d . . . . .
H31A H 0.2053 0.4348 0.6379 0.033 Uiso 1 1 calc R . . . .
H31B H 0.2398 0.3739 0.6889 0.033 Uiso 1 1 calc R . . . .
C32 C 0.05637(12) 0.31883(10) 0.63900(6) 0.0254(3) Uani 1 1 d . . . . .
H32A H 0.0425 0.2507 0.6412 0.030 Uiso 1 1 calc R . . . .
H32B H 0.0294 0.3520 0.6765 0.030 Uiso 1 1 calc R . . . .
C33 C -0.14475(11) 0.28010(9) 0.57190(6) 0.0232(2) Uani 1 1 d . . . . .
H33A H -0.1689 0.3160 0.6094 0.028 Uiso 1 1 calc R . . . .
H33B H -0.1636 0.2118 0.5745 0.028 Uiso 1 1 calc R . . . .
C34 C -0.21733(11) 0.28538(9) 0.50570(6) 0.0232(2) Uani 1 1 d . . . . .
H34A H -0.3058 0.2644 0.5055 0.028 Uiso 1 1 calc R . . . .
H34B H -0.1936 0.3535 0.5025 0.028 Uiso 1 1 calc R . . . .
K2 K 0.85918(2) 0.95121(2) 0.12703(2) 0.02361(6) Uani 1 1 d . . . . .
O7A O 0.95870(18) 1.13226(14) 0.21330(10) 0.0321(4) Uani 0.5040(10) 1 d . . P C
1
O8A O 1.11484(17) 1.01774(13) 0.18340(9) 0.0277(4) Uani 0.5040(10) 1 d . . P C
1
O9A O 0.63498(18) 0.89799(14) 0.16812(9) 0.0277(4) Uani 0.5040(10) 1 d . . P C
1
O10A O 0.80346(17) 0.78553(13) 0.18547(10) 0.0279(4) Uani 0.5040(10) 1 d . . P
C 1
O11 O 0.76809(12) 0.99764(8) 0.00444(5) 0.0414(3) Uani 1 1 d . . . . .
O12 O 0.84619(10) 0.82734(7) -0.00051(5) 0.0329(2) Uani 1 1 d . . . . .
N3A N 0.7038(2) 1.08514(17) 0.13058(11) 0.0291(5) Uani 0.5040(10) 1 d . . P C 1
N4A N 1.0081(2) 0.80636(16) 0.11312(12) 0.0281(5) Uani 0.5040(10) 1 d . . P C 1
C35A C 0.78144(19) 1.18301(15) 0.18687(9) 0.0532(5) Uani 0.5040(10) 1 d . . P C
1
H35A H 0.7592 1.2375 0.1736 0.064 Uiso 0.5040(10) 1 calc R . P C 1
H35B H 0.7547 1.1772 0.2287 0.064 Uiso 0.5040(10) 1 calc R . P C 1
C36A C 0.9073(3) 1.2073(2) 0.20013(16) 0.0366(7) Uani 0.5040(10) 1 d . . P C 1
H36A H 0.9414 1.2636 0.2390 0.044 Uiso 0.5040(10) 1 calc R . P C 1
H36B H 0.9358 1.2283 0.1619 0.044 Uiso 0.5040(10) 1 calc R . P C 1
C37A C 1.0918(3) 1.1713(2) 0.23412(17) 0.0379(7) Uani 0.5040(10) 1 d . . P C 1
H37A H 1.1140 1.2239 0.2750 0.045 Uiso 0.5040(10) 1 calc R . P C 1
H37B H 1.1242 1.1999 0.1992 0.045 Uiso 0.5040(10) 1 calc R . P C 1
C38A C 1.15234(14) 1.09774(12) 0.24715(7) 0.0364(3) Uani 0.5040(10) 1 d . . P C
1
H38A H 1.1254 1.0710 0.2839 0.044 Uiso 0.5040(10) 1 calc R . P C 1
H38B H 1.2425 1.1278 0.2595 0.044 Uiso 0.5040(10) 1 calc R . P C 1
C39A C 1.1822(3) 0.9493(2) 0.19037(16) 0.0356(7) Uani 0.5040(10) 1 d . . P C 1
H39A H 1.1672 0.9228 0.2291 0.043 Uiso 0.5040(10) 1 calc R . P C 1
H39B H 1.2711 0.9828 0.1977 0.043 Uiso 0.5040(10) 1 calc R . P C 1
C40A C 1.1395(3) 0.8665(2) 0.12694(16) 0.0338(6) Uani 0.5040(10) 1 d . . P C 1
H40A H 1.1537 0.8945 0.0887 0.041 Uiso 0.5040(10) 1 calc R . P C 1
H40B H 1.1907 0.8238 0.1305 0.041 Uiso 0.5040(10) 1 calc R . P C 1
C41A C 0.5782(3) 1.0335(2) 0.13810(15) 0.0339(6) Uani 0.5040(10) 1 d . . P C 1
H41A H 0.5284 0.9915 0.0945 0.041 Uiso 0.5040(10) 1 calc R . P C 1
H41B H 0.5378 1.0816 0.1530 0.041 Uiso 0.5040(10) 1 calc R . P C 1
C42A C 0.58456(15) 0.96488(12) 0.19385(9) 0.0440(4) Uani 0.5040(10) 1 d . . P C
1
H42A H 0.6358 1.0053 0.2375 0.053 Uiso 0.5040(10) 1 calc R . P C 1
H42B H 0.5015 0.9329 0.1995 0.053 Uiso 0.5040(10) 1 calc R . P C 1
C43A C 0.6311(4) 0.8349(3) 0.2128(2) 0.0313(9) Uani 0.5040(10) 1 d . . P C 1
H43A H 0.5454 0.8073 0.2165 0.038 Uiso 0.5040(10) 1 calc R . P C 1
H43B H 0.6801 0.8732 0.2574 0.038 Uiso 0.5040(10) 1 calc R . P C 1
C44A C 0.68466(16) 0.74609(11) 0.18709(8) 0.0410(4) Uani 0.5040(10) 1 d . . P C
1
H44A H 0.6781 0.7028 0.2177 0.049 Uiso 0.5040(10) 1 calc R . P C 1
H44B H 0.6368 0.7075 0.1423 0.049 Uiso 0.5040(10) 1 calc R . P C 1
C45A C 0.8492(3) 0.7061(2) 0.16362(15) 0.0325(6) Uani 0.5040(10) 1 d . . P C 1
H45A H 0.8318 0.6582 0.1907 0.039 Uiso 0.5040(10) 1 calc R . P C 1
H45B H 0.8111 0.6730 0.1164 0.039 Uiso 0.5040(10) 1 calc R . P C 1
C46A C 0.97750(19) 0.74990(13) 0.17255(12) 0.0588(6) Uani 0.5040(10) 1 d . . P
C 1
H46A H 1.0184 0.6997 0.1717 0.071 Uiso 0.5040(10) 1 calc R . P C 1
H46B H 1.0101 0.7970 0.2164 0.071 Uiso 0.5040(10) 1 calc R . P C 1
C47A C 0.6952(3) 1.1212(2) 0.06830(15) 0.0364(7) Uani 0.5040(10) 1 d . . P C 1
H47A H 0.7755 1.1679 0.0696 0.044 Uiso 0.5040(10) 1 calc R . P C 1
H47B H 0.6342 1.1560 0.0672 0.044 Uiso 0.5040(10) 1 calc R . P C 1
C48A C 0.6585(3) 1.0393(3) 0.00427(15) 0.0382(7) Uani 0.5040(10) 1 d . . P C 1
H48A H 0.6445 1.0650 -0.0353 0.046 Uiso 0.5040(10) 1 calc R . P C 1
H48B H 0.5825 0.9883 0.0039 0.046 Uiso 0.5040(10) 1 calc R . P C 1
C49A C 0.7128(3) 0.9073(2) -0.05409(14) 0.0344(6) Uani 0.5040(10) 1 d . . P C 1
H49A H 0.6452 0.8586 -0.0442 0.041 Uiso 0.5040(10) 1 calc R . P C 1
H49B H 0.6816 0.9245 -0.0951 0.041 Uiso 0.5040(10) 1 calc R . P C 1
C50A C 0.8207(4) 0.8698(2) -0.06091(14) 0.0352(7) Uani 0.5040(10) 1 d . . P C 1
H50A H 0.8937 0.9232 -0.0612 0.042 Uiso 0.5040(10) 1 calc R . P C 1
H50B H 0.8003 0.8192 -0.1028 0.042 Uiso 0.5040(10) 1 calc R . P C 1
C51A C 0.9527(3) 0.7930(2) -0.01102(15) 0.0358(6) Uani 0.5040(10) 1 d . . P C 1
H51A H 1.0264 0.8482 -0.0075 0.043 Uiso 0.5040(10) 1 calc R . P C 1
H51B H 0.9336 0.7477 -0.0552 0.043 Uiso 0.5040(10) 1 calc R . P C 1
C52A C 0.9728(3) 0.7413(2) 0.04467(15) 0.0357(6) Uani 0.5040(10) 1 d . . P C 1
H52A H 0.8964 0.6883 0.0408 0.043 Uiso 0.5040(10) 1 calc R . P C 1
H52B H 1.0377 0.7118 0.0383 0.043 Uiso 0.5040(10) 1 calc R . P C 1
O7B O 0.70249(17) 1.03316(13) 0.19902(10) 0.0259(4) Uani 0.4960(10) 1 d . . P C
2
O8B O 0.67750(18) 0.82754(13) 0.17215(9) 0.0253(4) Uani 0.4960(10) 1 d . . P C
2
O9B O 1.08180(17) 1.11696(13) 0.19245(9) 0.0242(4) Uani 0.4960(10) 1 d . . P C
2
O10B O 1.06548(17) 0.92863(14) 0.21025(10) 0.0280(4) Uani 0.4960(10) 1 d . . P
C 2
N3B N 0.8588(2) 1.16250(15) 0.13198(11) 0.0240(4) Uani 0.4960(10) 1 d . . P C 2
N4B N 0.8676(2) 0.74942(16) 0.12685(11) 0.0254(5) Uani 0.4960(10) 1 d . . P C 2
C35B C 0.78144(19) 1.18301(15) 0.18687(9) 0.0532(5) Uani 0.4960(10) 1 d . . P C
2
H35C H 0.8343 1.1931 0.2309 0.064 Uiso 0.4960(10) 1 calc R . P C 2
H35D H 0.7659 1.2449 0.1854 0.064 Uiso 0.4960(10) 1 calc R . P C 2
C36B C 0.6739(2) 1.11695(19) 0.18345(15) 0.0276(5) Uani 0.4960(10) 1 d . . P C
2
H36C H 0.6210 1.0991 0.1384 0.033 Uiso 0.4960(10) 1 calc R . P C 2
H36D H 0.6306 1.1428 0.2158 0.033 Uiso 0.4960(10) 1 calc R . P C 2
C37B C 0.58456(15) 0.96488(12) 0.19385(9) 0.0440(4) Uani 0.4960(10) 1 d . . P C
2
H37C H 0.5365 0.9414 0.1474 0.053 Uiso 0.4960(10) 1 calc R . P C 2
H37D H 0.5370 0.9931 0.2223 0.053 Uiso 0.4960(10) 1 calc R . P C 2
C38B C 0.6254(5) 0.8743(3) 0.2218(2) 0.0340(10) Uani 0.4960(10) 1 d . . P C 2
H38C H 0.6862 0.9017 0.2646 0.041 Uiso 0.4960(10) 1 calc R . P C 2
H38D H 0.5526 0.8268 0.2286 0.041 Uiso 0.4960(10) 1 calc R . P C 2
C39B C 0.68466(16) 0.74609(11) 0.18709(8) 0.0410(4) Uani 0.4960(10) 1 d . . P C
2
H39C H 0.6016 0.7038 0.1859 0.049 Uiso 0.4960(10) 1 calc R . P C 2
H39D H 0.7348 0.7612 0.2326 0.049 Uiso 0.4960(10) 1 calc R . P C 2
C40B C 0.7461(3) 0.68909(19) 0.13456(15) 0.0303(6) Uani 0.4960(10) 1 d . . P C
2
H40C H 0.7568 0.6320 0.1494 0.036 Uiso 0.4960(10) 1 calc R . P C 2
H40D H 0.6885 0.6652 0.0906 0.036 Uiso 0.4960(10) 1 calc R . P C 2
C41B C 0.9893(3) 1.22728(18) 0.14739(15) 0.0298(6) Uani 0.4960(10) 1 d . . P C
2
H41C H 0.9904 1.2955 0.1564 0.036 Uiso 0.4960(10) 1 calc R . P C 2
H41D H 1.0238 1.2148 0.1078 0.036 Uiso 0.4960(10) 1 calc R . P C 2
C42B C 1.0715(3) 1.2138(2) 0.20677(16) 0.0300(6) Uani 0.4960(10) 1 d . . P C 2
H42C H 1.1538 1.2624 0.2165 0.036 Uiso 0.4960(10) 1 calc R . P C 2
H42D H 1.0364 1.2239 0.2464 0.036 Uiso 0.4960(10) 1 calc R . P C 2
C43B C 1.15234(14) 1.09774(12) 0.24715(7) 0.0364(3) Uani 0.4960(10) 1 d . . P C
2
H43C H 1.1066 1.0954 0.2830 0.044 Uiso 0.4960(10) 1 calc R . P C 2
H43D H 1.2299 1.1521 0.2645 0.044 Uiso 0.4960(10) 1 calc R . P C 2
C44B C 1.1815(2) 1.0069(2) 0.23097(15) 0.0320(6) Uani 0.4960(10) 1 d . . P C 2
H44C H 1.2264 1.0069 0.1948 0.038 Uiso 0.4960(10) 1 calc R . P C 2
H44D H 1.2332 0.9993 0.2703 0.038 Uiso 0.4960(10) 1 calc R . P C 2
C45B C 1.0864(3) 0.8358(2) 0.19269(17) 0.0373(7) Uani 0.4960(10) 1 d . . P C 2
H45C H 1.1415 0.8295 0.2313 0.045 Uiso 0.4960(10) 1 calc R . P C 2
H45D H 1.1301 0.8363 0.1560 0.045 Uiso 0.4960(10) 1 calc R . P C 2
C46B C 0.97750(19) 0.74990(13) 0.17255(12) 0.0588(6) Uani 0.4960(10) 1 d . . P
C 2
H46C H 0.9526 0.7363 0.2135 0.071 Uiso 0.4960(10) 1 calc R . P C 2
H46D H 1.0025 0.6948 0.1519 0.071 Uiso 0.4960(10) 1 calc R . P C 2
C47B C 0.7945(3) 1.1653(2) 0.06547(15) 0.0305(6) Uani 0.4960(10) 1 d . . P C 2
H47C H 0.8158 1.2335 0.0623 0.037 Uiso 0.4960(10) 1 calc R . P C 2
H47D H 0.7050 1.1410 0.0618 0.037 Uiso 0.4960(10) 1 calc R . P C 2
C48B C 0.8266(3) 1.1050(2) 0.00660(15) 0.0334(6) Uani 0.4960(10) 1 d . . P C 2
H48C H 0.7941 1.1190 -0.0354 0.040 Uiso 0.4960(10) 1 calc R . P C 2
H48D H 0.9165 1.1210 0.0128 0.040 Uiso 0.4960(10) 1 calc R . P C 2
C49B C 0.7976(4) 0.9429(3) -0.05268(14) 0.0346(7) Uani 0.4960(10) 1 d . . P C 2
H49C H 0.8868 0.9658 -0.0503 0.042 Uiso 0.4960(10) 1 calc R . P C 2
H49D H 0.7543 0.9509 -0.0945 0.042 Uiso 0.4960(10) 1 calc R . P C 2
C50B C 0.7565(3) 0.8377(2) -0.05003(15) 0.0318(6) Uani 0.4960(10) 1 d . . P C 2
H50C H 0.6754 0.8205 -0.0385 0.038 Uiso 0.4960(10) 1 calc R . P C 2
H50D H 0.7503 0.7950 -0.0936 0.038 Uiso 0.4960(10) 1 calc R . P C 2
C51B C 0.8134(3) 0.72170(19) 0.00134(14) 0.0290(6) Uani 0.4960(10) 1 d . . P C
2
H51C H 0.8250 0.6835 -0.0397 0.035 Uiso 0.4960(10) 1 calc R . P C 2
H51D H 0.7260 0.6972 0.0028 0.035 Uiso 0.4960(10) 1 calc R . P C 2
C52B C 0.8921(3) 0.70740(19) 0.06164(14) 0.0297(6) Uani 0.4960(10) 1 d . . P C
2
H52C H 0.8774 0.6372 0.0568 0.036 Uiso 0.4960(10) 1 calc R . P C 2
H52D H 0.9795 0.7375 0.0621 0.036 Uiso 0.4960(10) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1A 1.918(4) . ?
Si1 C1B 1.870(3) . ?
Si1 C7 1.8812(12) . ?
Si1 C13 1.8769(13) . ?
Si1 C15 1.8719(13) . ?
Si2 F1 1.6992(10) . ?
Si2 F2 1.6214(9) . ?
Si2 F3 1.6794(9) . ?
Si2 F4 1.6152(9) . ?
Si2 C14 1.8846(14) . ?
Si3 F5A 1.6588(11) . ?
Si3 F6A 1.7057(13) . ?
Si3 F7A 1.6139(12) . ?
Si3 F8A 1.6602(12) . ?
Si3 F5B 1.743(4) . ?
Si3 F6B 1.587(4) . ?
Si3 F7B 1.519(4) . ?
Si3 F8B 1.642(3) . ?
Si3 C16 1.8746(14) . ?
C1A C2A 1.385(7) . ?
C1A C6A 1.355(7) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.396(10) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.380(7) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.378(6) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.391(8) . ?
C6A H6A 0.9300 . ?
C1B C2B 1.398(7) . ?
C1B C6B 1.425(8) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.388(11) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.366(8) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.373(8) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.397(9) . ?
C6B H6B 0.9300 . ?
C7 C8 1.4020(17) . ?
C7 C12 1.4018(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.3902(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.3881(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.3887(19) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.5394(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5384(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
K1 O1 2.7980(9) . ?
K1 O2 2.8236(9) . ?
K1 O3 2.8320(10) . ?
K1 O4 2.8738(9) . ?
K1 O5 2.8205(9) . ?
K1 O6 2.8443(9) . ?
K1 N1 3.0210(11) . ?
K1 N2 2.9980(10) . ?
O1 C18 1.4317(16) . ?
O1 C19 1.4279(15) . ?
O2 C20 1.4241(14) . ?
O2 C21 1.4263(15) . ?
O3 C24 1.4307(17) . ?
O3 C25 1.4184(17) . ?
O4 C26 1.4201(15) . ?
O4 C27 1.4316(16) . ?
O5 C30 1.4275(16) . ?
O5 C31 1.4215(15) . ?
O6 C32 1.4233(15) . ?
O6 C33 1.4293(14) . ?
N1 C17 1.4715(17) . ?
N1 C23 1.4690(19) . ?
N1 C29 1.4692(18) . ?
N2 C22 1.4765(15) . ?
N2 C28 1.4721(16) . ?
N2 C34 1.4692(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.507(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.498(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.5100(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.506(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.5000(19) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.508(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.5081(19) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.4967(19) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.5101(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
K2 O7A 2.7022(18) . ?
K2 O8A 2.7845(19) . ?
K2 O9A 2.7763(18) . ?
K2 O10A 2.8568(18) . ?
K2 O11 2.8563(11) . ?
K2 O12 2.8485(10) . ?
K2 N3A 2.978(2) . ?
K2 O7B 2.8605(18) . ?
K2 O8B 2.7521(18) . ?
K2 O9B 2.8924(18) . ?
K2 O10B 2.8273(18) . ?
K2 N4B 2.963(2) . ?
O7A C36A 1.425(4) . ?
O7A C37A 1.428(4) . ?
O8A C38A 1.493(2) . ?
O8A C39A 1.433(4) . ?
O9A C42A 1.331(2) . ?
O9A C43A 1.416(5) . ?
O10A C44A 1.327(2) . ?
O10A C45A 1.423(3) . ?
O11 C48A 1.536(3) . ?
O11 C49A 1.509(3) . ?
O11 C48B 1.506(3) . ?
O11 C49B 1.433(3) . ?
O12 C50A 1.517(3) . ?
O12 C51A 1.469(3) . ?
O12 C50B 1.391(3) . ?
O12 C51B 1.486(3) . ?
N3A C35A 1.582(3) . ?
N3A C41A 1.471(4) . ?
N3A C47A 1.477(3) . ?
N4A C40A 1.463(4) . ?
N4A C46A 1.631(3) . ?
N4A C52A 1.467(4) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C35A C36A 1.351(4) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37A C38A 1.469(4) . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C39A H39A 0.9700 . ?
C39A H39B 0.9700 . ?
C39A C40A 1.507(4) . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C41A C42A 1.667(3) . ?
C42A H42A 0.9700 . ?
C42A H42B 0.9700 . ?
C43A H43A 0.9700 . ?
C43A H43B 0.9700 . ?
C43A C44A 1.615(5) . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C45A H45A 0.9700 . ?
C45A H45B 0.9700 . ?
C45A C46A 1.392(3) . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C47A C48A 1.512(4) . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C49A C50A 1.497(5) . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
C51A H51A 0.9700 . ?
C51A H51B 0.9700 . ?
C51A C52A 1.510(4) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
O7B C36B 1.427(3) . ?
O8B C38B 1.421(4) . ?
O9B C42B 1.425(3) . ?
O10B C44B 1.426(3) . ?
O10B C45B 1.426(3) . ?
N3B C41B 1.472(3) . ?
N3B C47B 1.465(4) . ?
N4B C40B 1.472(3) . ?
N4B C52B 1.471(3) . ?
C36B H36C 0.9700 . ?
C36B H36D 0.9700 . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
C40B H40C 0.9700 . ?
C40B H40D 0.9700 . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C41B C42B 1.502(5) . ?
C42B H42C 0.9700 . ?
C42B H42D 0.9700 . ?
C44B H44C 0.9700 . ?
C44B H44D 0.9700 . ?
C45B H45C 0.9700 . ?
C45B H45D 0.9700 . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C47B C48B 1.515(4) . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C49B C50B 1.484(5) . ?
C50B H50C 0.9700 . ?
C50B H50D 0.9700 . ?
C51B H51C 0.9700 . ?
C51B H51D 0.9700 . ?
C51B C52B 1.501(4) . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?

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
C1B Si1 C7 108.18(11) . . ?
C1B Si1 C13 115.87(18) . . ?
C1B Si1 C15 106.43(19) . . ?
C7 Si1 C1A 108.52(10) . . ?
C13 Si1 C1A 107.63(17) . . ?
C13 Si1 C7 110.84(5) . . ?
C15 Si1 C1A 114.82(17) . . ?
C15 Si1 C7 106.46(6) . . ?
C15 Si1 C13 108.59(6) . . ?
F1 Si2 C14 89.29(5) . . ?
F2 Si2 F1 88.67(5) . . ?
F2 Si2 F3 89.12(5) . . ?
F2 Si2 C14 120.05(6) . . ?
F3 Si2 F1 176.87(5) . . ?
F3 Si2 C14 93.74(5) . . ?
F4 Si2 F1 89.37(5) . . ?
F4 Si2 F2 116.85(5) . . ?
F4 Si2 F3 89.65(5) . . ?
F4 Si2 C14 123.03(6) . . ?
F5A Si3 F6A 173.02(7) . . ?
F5A Si3 F8A 88.34(6) . . ?
F5A Si3 C16 90.62(6) . . ?
F6A Si3 C16 96.22(6) . . ?
F7A Si3 F5A 89.43(7) . . ?
F7A Si3 F6A 87.96(7) . . ?
F7A Si3 F8A 118.63(8) . . ?
F7A Si3 C16 123.57(7) . . ?
F8A Si3 F6A 87.22(7) . . ?
F8A Si3 C16 117.78(7) . . ?
F5B Si3 C16 88.22(16) . . ?
F6B Si3 F5B 174.6(2) . . ?
F6B Si3 F8B 90.2(2) . . ?
F6B Si3 C16 93.76(18) . . ?
F7B Si3 F5B 89.4(3) . . ?
F7B Si3 F6B 94.2(3) . . ?
F7B Si3 F8B 123.3(2) . . ?
F7B Si3 C16 116.25(18) . . ?
F8B Si3 F5B 84.42(19) . . ?
F8B Si3 C16 119.77(16) . . ?
C2A C1A Si1 118.1(4) . . ?
C6A C1A Si1 124.3(3) . . ?
C6A C1A C2A 117.4(4) . . ?
C1A C2A H2A 118.9 . . ?
C1A C2A C3A 122.1(5) . . ?
C3A C2A H2A 118.9 . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A C2A 119.4(6) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A H4A 120.8 . . ?
C5A C4A C3A 118.4(6) . . ?
C5A C4A H4A 120.8 . . ?
C4A C5A H5A 119.5 . . ?
C4A C5A C6A 121.0(5) . . ?
C6A C5A H5A 119.5 . . ?
C1A C6A C5A 121.5(4) . . ?
C1A C6A H6A 119.3 . . ?
C5A C6A H6A 119.3 . . ?
C2B C1B Si1 124.7(4) . . ?
C2B C1B C6B 114.7(4) . . ?
C6B C1B Si1 120.4(3) . . ?
C1B C2B H2B 118.8 . . ?
C3B C2B C1B 122.4(5) . . ?
C3B C2B H2B 118.8 . . ?
C2B C3B H3B 119.6 . . ?
C4B C3B C2B 120.8(6) . . ?
C4B C3B H3B 119.6 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.1(8) . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.4 . . ?
C4B C5B C6B 119.3(6) . . ?
C6B C5B H5B 120.4 . . ?
C1B C6B H6B 118.7 . . ?
C5B C6B C1B 122.6(5) . . ?
C5B C6B H6B 118.7 . . ?
C8 C7 Si1 119.92(9) . . ?
C12 C7 Si1 122.62(9) . . ?
C12 C7 C8 117.21(11) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.72(12) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.79(12) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.70(12) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.17(12) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.40(12) . . ?
C11 C12 H12 119.3 . . ?
Si1 C13 H13A 107.9 . . ?
Si1 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C14 C13 Si1 117.70(9) . . ?
C14 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
Si2 C14 H14A 107.1 . . ?
Si2 C14 H14B 107.1 . . ?
C13 C14 Si2 120.99(9) . . ?
C13 C14 H14A 107.1 . . ?
C13 C14 H14B 107.1 . . ?
H14A C14 H14B 106.8 . . ?
Si1 C15 H15A 108.1 . . ?
Si1 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 Si1 116.94(9) . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
Si3 C16 H16A 107.9 . . ?
Si3 C16 H16B 107.9 . . ?
C15 C16 Si3 117.77(10) . . ?
C15 C16 H16A 107.9 . . ?
C15 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
O1 K1 O2 60.26(3) . . ?
O1 K1 O3 101.26(3) . . ?
O1 K1 O4 123.49(3) . . ?
O1 K1 O5 97.39(3) . . ?
O1 K1 O6 138.10(3) . . ?
O1 K1 N1 60.81(3) . . ?
O1 K1 N2 119.99(3) . . ?
O2 K1 O3 142.00(3) . . ?
O2 K1 O4 101.05(3) . . ?
O2 K1 O6 98.29(3) . . ?
O2 K1 N1 120.36(3) . . ?
O2 K1 N2 60.69(3) . . ?
O3 K1 O4 59.51(3) . . ?
O3 K1 O6 114.43(3) . . ?
O3 K1 N1 59.61(3) . . ?
O3 K1 N2 118.76(3) . . ?
O4 K1 N1 118.15(3) . . ?
O4 K1 N2 60.22(3) . . ?
O5 K1 O2 119.55(3) . . ?
O5 K1 O3 94.24(3) . . ?
O5 K1 O4 133.48(3) . . ?
O5 K1 O6 60.21(3) . . ?
O5 K1 N1 60.75(3) . . ?
O5 K1 N2 120.10(3) . . ?
O6 K1 O4 94.30(3) . . ?
O6 K1 N1 119.73(3) . . ?
O6 K1 N2 60.81(3) . . ?
N2 K1 N1 178.36(3) . . ?
C18 O1 K1 118.01(7) . . ?
C19 O1 K1 115.84(7) . . ?
C19 O1 C18 110.75(10) . . ?
C20 O2 K1 114.82(7) . . ?
C20 O2 C21 110.61(10) . . ?
C21 O2 K1 117.44(7) . . ?
C24 O3 K1 117.14(8) . . ?
C25 O3 K1 118.07(7) . . ?
C25 O3 C24 111.43(11) . . ?
C26 O4 K1 110.15(7) . . ?
C26 O4 C27 110.38(10) . . ?
C27 O4 K1 118.63(7) . . ?
C30 O5 K1 116.94(8) . . ?
C31 O5 K1 115.48(7) . . ?
C31 O5 C30 110.91(10) . . ?
C32 O6 K1 112.63(7) . . ?
C32 O6 C33 110.60(9) . . ?
C33 O6 K1 115.79(7) . . ?
C17 N1 K1 108.11(7) . . ?
C23 N1 K1 110.78(8) . . ?
C23 N1 C17 109.88(12) . . ?
C23 N1 C29 109.81(11) . . ?
C29 N1 K1 108.40(8) . . ?
C29 N1 C17 109.82(11) . . ?
C22 N2 K1 109.46(7) . . ?
C28 N2 K1 109.08(7) . . ?
C28 N2 C22 109.51(10) . . ?
C34 N2 K1 109.42(7) . . ?
C34 N2 C22 109.26(9) . . ?
C34 N2 C28 110.10(10) . . ?
N1 C17 H17A 108.8 . . ?
N1 C17 H17B 108.8 . . ?
N1 C17 C18 113.96(11) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
O1 C18 C17 109.21(11) . . ?
O1 C18 H18A 109.8 . . ?
O1 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
O1 C19 H19A 109.8 . . ?
O1 C19 H19B 109.8 . . ?
O1 C19 C20 109.37(11) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
O2 C20 C19 109.61(11) . . ?
O2 C20 H20A 109.7 . . ?
O2 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O2 C21 H21A 109.7 . . ?
O2 C21 H21B 109.7 . . ?
O2 C21 C22 109.64(10) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
N2 C22 C21 113.51(10) . . ?
N2 C22 H22A 108.9 . . ?
N2 C22 H22B 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N1 C23 H23A 108.8 . . ?
N1 C23 H23B 108.8 . . ?
N1 C23 C24 113.98(11) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
O3 C24 C23 108.13(12) . . ?
O3 C24 H24A 110.1 . . ?
O3 C24 H24B 110.1 . . ?
C23 C24 H24A 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
O3 C25 H25A 109.8 . . ?
O3 C25 H25B 109.8 . . ?
O3 C25 C26 109.20(11) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
O4 C26 C25 109.65(10) . . ?
O4 C26 H26A 109.7 . . ?
O4 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
O4 C27 H27A 109.7 . . ?
O4 C27 H27B 109.7 . . ?
O4 C27 C28 109.69(11) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
N2 C28 C27 114.21(11) . . ?
N2 C28 H28A 108.7 . . ?
N2 C28 H28B 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N1 C29 H29A 108.8 . . ?
N1 C29 H29B 108.8 . . ?
N1 C29 C30 113.62(12) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
O5 C30 C29 109.60(11) . . ?
O5 C30 H30A 109.7 . . ?
O5 C30 H30B 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
O5 C31 H31A 109.9 . . ?
O5 C31 H31B 109.9 . . ?
O5 C31 C32 108.93(10) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
O6 C32 C31 109.42(11) . . ?
O6 C32 H32A 109.8 . . ?
O6 C32 H32B 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
O6 C33 H33A 109.7 . . ?
O6 C33 H33B 109.7 . . ?
O6 C33 C34 109.66(10) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
N2 C34 C33 113.41(10) . . ?
N2 C34 H34A 108.9 . . ?
N2 C34 H34B 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
O7A K2 O8A 61.83(6) . . ?
O7A K2 O9A 97.00(6) . . ?
O7A K2 O10A 117.09(6) . . ?
O7A K2 O11 101.77(5) . . ?
O7A K2 O12 147.24(5) . . ?
O7A K2 N3A 62.54(7) . . ?
O8A K2 O10A 95.61(5) . . ?
O8A K2 O11 119.65(5) . . ?
O8A K2 O12 101.72(4) . . ?
O8A K2 N3A 122.72(6) . . ?
O9A K2 O8A 138.98(5) . . ?
O9A K2 O10A 61.41(5) . . ?
O9A K2 O11 97.99(5) . . ?
O9A K2 O12 111.60(5) . . ?
O9A K2 N3A 60.49(6) . . ?
O10A K2 N3A 121.11(6) . . ?
O11 K2 O10A 137.02(5) . . ?
O11 K2 N3A 61.04(5) . . ?
O11 K2 O7B 93.43(5) . . ?
O11 K2 O9B 103.98(4) . . ?
O11 K2 N4B 120.72(5) . . ?
O12 K2 O10A 91.32(4) . . ?
O12 K2 O11 59.89(3) . . ?
O12 K2 N3A 117.97(5) . . ?
O12 K2 O7B 139.94(4) . . ?
O12 K2 O9B 120.16(4) . . ?
O12 K2 N4B 63.43(5) . . ?
O7B K2 O9B 93.62(5) . . ?
O7B K2 N4B 121.00(6) . . ?
O8B K2 O11 114.02(5) . . ?
O8B K2 O12 100.56(4) . . ?
O8B K2 O7B 61.21(5) . . ?
O8B K2 O9B 134.56(5) . . ?
O8B K2 O10B 96.27(6) . . ?
O8B K2 N4B 61.19(6) . . ?
O9B K2 N4B 118.43(6) . . ?
O10B K2 O11 146.38(5) . . ?
O10B K2 O12 101.95(5) . . ?
O10B K2 O7B 114.67(6) . . ?
O10B K2 O9B 58.42(5) . . ?
O10B K2 N4B 61.00(6) . . ?
C36A O7A K2 117.62(16) . . ?
C36A O7A C37A 110.6(2) . . ?
C37A O7A K2 117.48(17) . . ?
C38A O8A K2 113.56(12) . . ?
C39A O8A K2 120.84(15) . . ?
C39A O8A C38A 109.69(18) . . ?
C42A O9A K2 121.94(12) . . ?
C42A O9A C43A 105.5(2) . . ?
C43A O9A K2 114.0(2) . . ?
C44A O10A K2 116.31(13) . . ?
C44A O10A C45A 107.16(18) . . ?
C45A O10A K2 118.98(15) . . ?
C48A O11 K2 116.11(12) . . ?
C49A O11 K2 112.34(12) . . ?
C49A O11 C48A 101.2(2) . . ?
C48B O11 K2 111.74(13) . . ?
C49B O11 K2 111.58(13) . . ?
C49B O11 C48B 105.86(19) . . ?
C50A O12 K2 114.95(12) . . ?
C51A O12 K2 119.38(13) . . ?
C51A O12 C50A 103.2(2) . . ?
C50B O12 K2 109.74(13) . . ?
C50B O12 C51B 108.79(19) . . ?
C51B O12 K2 111.62(12) . . ?
C35A N3A K2 106.89(13) . . ?
C41A N3A K2 110.30(16) . . ?
C41A N3A C35A 116.6(2) . . ?
C41A N3A C47A 110.2(2) . . ?
C47A N3A K2 110.33(16) . . ?
C47A N3A C35A 102.2(2) . . ?
C40A N4A K2 106.29(16) . . ?
C40A N4A C46A 112.1(2) . . ?
C40A N4A C52A 109.1(2) . . ?
C46A N4A K2 102.44(12) . . ?
C52A N4A K2 111.77(17) . . ?
C52A N4A C46A 114.7(2) . . ?
N3A C35A H35A 107.9 . . ?
N3A C35A H35B 107.9 . . ?
H35A C35A H35B 107.2 . . ?
C36A C35A N3A 117.42(18) . . ?
C36A C35A H35A 107.9 . . ?
C36A C35A H35B 107.9 . . ?
O7A C36A H36A 108.1 . . ?
O7A C36A H36B 108.1 . . ?
C35A C36A O7A 116.8(2) . . ?
C35A C36A H36A 108.1 . . ?
C35A C36A H36B 108.1 . . ?
H36A C36A H36B 107.3 . . ?
O7A C37A H37A 108.8 . . ?
O7A C37A H37B 108.8 . . ?
O7A C37A C38A 114.0(2) . . ?
H37A C37A H37B 107.6 . . ?
C38A C37A H37A 108.8 . . ?
C38A C37A H37B 108.8 . . ?
O8A C38A H38A 110.3 . . ?
O8A C38A H38B 110.3 . . ?
C37A C38A O8A 107.04(17) . . ?
C37A C38A H38A 110.3 . . ?
C37A C38A H38B 110.3 . . ?
H38A C38A H38B 108.6 . . ?
O8A C39A H39A 109.8 . . ?
O8A C39A H39B 109.8 . . ?
O8A C39A C40A 109.3(2) . . ?
H39A C39A H39B 108.3 . . ?
C40A C39A H39A 109.8 . . ?
C40A C39A H39B 109.8 . . ?
N4A C40A C39A 114.7(2) . . ?
N4A C40A H40A 108.6 . . ?
N4A C40A H40B 108.6 . . ?
C39A C40A H40A 108.6 . . ?
C39A C40A H40B 108.6 . . ?
H40A C40A H40B 107.6 . . ?
N3A C41A H41A 109.4 . . ?
N3A C41A H41B 109.4 . . ?
N3A C41A C42A 111.3(2) . . ?
H41A C41A H41B 108.0 . . ?
C42A C41A H41A 109.4 . . ?
C42A C41A H41B 109.4 . . ?
O9A C42A C41A 105.62(16) . . ?
O9A C42A H42A 110.6 . . ?
O9A C42A H42B 110.6 . . ?
C41A C42A H42A 110.6 . . ?
C41A C42A H42B 110.6 . . ?
H42A C42A H42B 108.7 . . ?
O9A C43A H43A 109.2 . . ?
O9A C43A H43B 109.2 . . ?
O9A C43A C44A 111.9(3) . . ?
H43A C43A H43B 107.9 . . ?
C44A C43A H43A 109.2 . . ?
C44A C43A H43B 109.2 . . ?
O10A C44A C43A 108.1(2) . . ?
O10A C44A H44A 110.1 . . ?
O10A C44A H44B 110.1 . . ?
C43A C44A H44A 110.1 . . ?
C43A C44A H44B 110.1 . . ?
H44A C44A H44B 108.4 . . ?
O10A C45A H45A 110.8 . . ?
O10A C45A H45B 110.8 . . ?
H45A C45A H45B 108.8 . . ?
C46A C45A O10A 104.9(2) . . ?
C46A C45A H45A 110.8 . . ?
C46A C45A H45B 110.8 . . ?
N4A C46A H46A 109.5 . . ?
N4A C46A H46B 109.5 . . ?
C45A C46A N4A 110.74(18) . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 108.1 . . ?
N3A C47A H47A 108.9 . . ?
N3A C47A H47B 108.9 . . ?
N3A C47A C48A 113.2(2) . . ?
H47A C47A H47B 107.7 . . ?
C48A C47A H47A 108.9 . . ?
C48A C47A H47B 108.9 . . ?
O11 C48A H48A 110.5 . . ?
O11 C48A H48B 110.5 . . ?
C47A C48A O11 106.1(2) . . ?
C47A C48A H48A 110.5 . . ?
C47A C48A H48B 110.5 . . ?
H48A C48A H48B 108.7 . . ?
O11 C49A H49A 111.1 . . ?
O11 C49A H49B 111.1 . . ?
H49A C49A H49B 109.1 . . ?
C50A C49A O11 103.3(2) . . ?
C50A C49A H49A 111.1 . . ?
C50A C49A H49B 111.1 . . ?
O12 C50A H50A 110.4 . . ?
O12 C50A H50B 110.4 . . ?
C49A C50A O12 106.8(2) . . ?
C49A C50A H50A 110.4 . . ?
C49A C50A H50B 110.4 . . ?
H50A C50A H50B 108.6 . . ?
O12 C51A H51A 110.8 . . ?
O12 C51A H51B 110.8 . . ?
O12 C51A C52A 104.6(2) . . ?
H51A C51A H51B 108.9 . . ?
C52A C51A H51A 110.8 . . ?
C52A C51A H51B 110.8 . . ?
N4A C52A C51A 114.0(2) . . ?
N4A C52A H52A 108.8 . . ?
N4A C52A H52B 108.8 . . ?
C51A C52A H52A 108.8 . . ?
C51A C52A H52B 108.8 . . ?
H52A C52A H52B 107.6 . . ?
C36B O7B K2 119.24(14) . . ?
C38B O8B K2 116.0(2) . . ?
C42B O9B K2 118.74(15) . . ?
C44B O10B K2 119.73(15) . . ?
C44B O10B C45B 110.2(2) . . ?
C45B O10B K2 116.29(15) . . ?
C41B N3B K2 108.33(15) . . ?
C47B N3B K2 108.69(15) . . ?
C47B N3B C41B 109.4(2) . . ?
C40B N4B K2 108.92(15) . . ?
C52B N4B K2 107.88(15) . . ?
C52B N4B C40B 110.0(2) . . ?
O7B C36B H36C 110.5 . . ?
O7B C36B H36D 110.5 . . ?
H36C C36B H36D 108.7 . . ?
O8B C38B H38C 110.2 . . ?
O8B C38B H38D 110.2 . . ?
H38C C38B H38D 108.5 . . ?
N4B C40B H40C 108.6 . . ?
N4B C40B H40D 108.6 . . ?
H40C C40B H40D 107.6 . . ?
N3B C41B H41C 108.8 . . ?
N3B C41B H41D 108.8 . . ?
N3B C41B C42B 114.0(2) . . ?
H41C C41B H41D 107.6 . . ?
C42B C41B H41C 108.8 . . ?
C42B C41B H41D 108.8 . . ?
O9B C42B C41B 110.2(2) . . ?
O9B C42B H42C 109.6 . . ?
O9B C42B H42D 109.6 . . ?
C41B C42B H42C 109.6 . . ?
C41B C42B H42D 109.6 . . ?
H42C C42B H42D 108.1 . . ?
O10B C44B H44C 110.4 . . ?
O10B C44B H44D 110.4 . . ?
H44C C44B H44D 108.6 . . ?
O10B C45B H45C 108.2 . . ?
O10B C45B H45D 108.2 . . ?
H45C C45B H45D 107.4 . . ?
N3B C47B H47C 108.8 . . ?
N3B C47B H47D 108.8 . . ?
N3B C47B C48B 113.8(2) . . ?
H47C C47B H47D 107.7 . . ?
C48B C47B H47C 108.8 . . ?
C48B C47B H47D 108.8 . . ?
O11 C48B C47B 107.4(2) . . ?
O11 C48B H48C 110.2 . . ?
O11 C48B H48D 110.2 . . ?
C47B C48B H48C 110.2 . . ?
C47B C48B H48D 110.2 . . ?
H48C C48B H48D 108.5 . . ?
O11 C49B H49C 110.4 . . ?
O11 C49B H49D 110.4 . . ?
O11 C49B C50B 106.7(2) . . ?
H49C C49B H49D 108.6 . . ?
C50B C49B H49C 110.4 . . ?
C50B C49B H49D 110.4 . . ?
O12 C50B C49B 106.6(3) . . ?
O12 C50B H50C 110.4 . . ?
O12 C50B H50D 110.4 . . ?
C49B C50B H50C 110.4 . . ?
C49B C50B H50D 110.4 . . ?
H50C C50B H50D 108.6 . . ?
O12 C51B H51C 109.3 . . ?
O12 C51B H51D 109.3 . . ?
O12 C51B C52B 111.8(2) . . ?
H51C C51B H51D 107.9 . . ?
C52B C51B H51C 109.3 . . ?
C52B C51B H51D 109.3 . . ?
N4B C52B C51B 114.0(2) . . ?
N4B C52B H52C 108.7 . . ?
N4B C52B H52D 108.7 . . ?
C51B C52B H52C 108.7 . . ?
C51B C52B H52D 108.7 . . ?
H52C C52B H52D 107.6 . . ?

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
Si1 C1A C2A C3A -178.7(4) . . . . ?
Si1 C1A C6A C5A -179.9(4) . . . . ?
Si1 C1B C2B C3B 179.5(5) . . . . ?
Si1 C1B C6B C5B -177.7(4) . . . . ?
Si1 C7 C8 C9 173.63(10) . . . . ?
Si1 C7 C12 C11 -173.68(11) . . . . ?
Si1 C13 C14 Si2 168.50(7) . . . . ?
Si1 C15 C16 Si3 -172.41(7) . . . . ?
F1 Si2 C14 C13 157.52(10) . . . . ?
F2 Si2 C14 C13 -114.43(11) . . . . ?
F3 Si2 C14 C13 -23.28(11) . . . . ?
F4 Si2 C14 C13 68.74(12) . . . . ?
F5A Si3 C16 C15 -179.03(11) . . . . ?
F6A Si3 C16 C15 -0.45(12) . . . . ?
F7A Si3 C16 C15 91.24(12) . . . . ?
F8A Si3 C16 C15 -90.57(12) . . . . ?
F5B Si3 C16 C15 98.34(17) . . . . ?
F6B Si3 C16 C15 -86.7(2) . . . . ?
F7B Si3 C16 C15 9.8(3) . . . . ?
F8B Si3 C16 C15 -179.12(18) . . . . ?
C1A Si1 C1B C2B 179.8(13) . . . . ?
C1A Si1 C1B C6B -4.9(9) . . . . ?
C1A Si1 C7 C8 153.9(2) . . . . ?
C1A Si1 C7 C12 -31.9(2) . . . . ?
C1A Si1 C13 C14 -71.94(15) . . . . ?
C1A Si1 C15 C16 -65.20(17) . . . . ?
C1A C2A C3A C4A 0.0(9) . . . . ?
C2A C1A C6A C5A 4.6(7) . . . . ?
C2A C3A C4A C5A 1.4(9) . . . . ?
C3A C4A C5A C6A 0.2(9) . . . . ?
C4A C5A C6A C1A -3.3(8) . . . . ?
C6A C1A C2A C3A -3.0(8) . . . . ?
C1B Si1 C7 C8 164.0(2) . . . . ?
C1B Si1 C7 C12 -21.9(2) . . . . ?
C1B Si1 C13 C14 -77.15(18) . . . . ?
C1B Si1 C15 C16 -70.07(16) . . . . ?
C1B C2B C3B C4B -4.1(10) . . . . ?
C2B C1B C6B C5B -2.0(7) . . . . ?
C2B C3B C4B C5B 1.9(11) . . . . ?
C3B C4B C5B C6B 0.0(10) . . . . ?
C4B C5B C6B C1B 0.0(8) . . . . ?
C6B C1B C2B C3B 3.9(8) . . . . ?
C7 Si1 C1B C2B 86.2(5) . . . . ?
C7 Si1 C1B C6B -98.5(5) . . . . ?
C7 Si1 C13 C14 46.59(11) . . . . ?
C7 Si1 C15 C16 174.70(10) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C8 C7 C12 C11 0.6(2) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C12 -0.5(2) . . . . ?
C10 C11 C12 C7 0.0(2) . . . . ?
C12 C7 C8 C9 -0.82(19) . . . . ?
C13 Si1 C1B C2B -148.7(4) . . . . ?
C13 Si1 C1B C6B 26.6(4) . . . . ?
C13 Si1 C7 C8 35.94(12) . . . . ?
C13 Si1 C7 C12 -149.93(11) . . . . ?
C13 Si1 C15 C16 55.31(11) . . . . ?
C15 Si1 C1B C2B -27.9(5) . . . . ?
C15 Si1 C1B C6B 147.4(4) . . . . ?
C15 Si1 C7 C8 -81.97(11) . . . . ?
C15 Si1 C7 C12 92.16(12) . . . . ?
C15 Si1 C13 C14 163.19(9) . . . . ?
K1 O1 C18 C17 -49.33(13) . . . . ?
K1 O1 C19 C20 47.06(12) . . . . ?
K1 O2 C20 C19 47.42(12) . . . . ?
K1 O2 C21 C22 -49.28(12) . . . . ?
K1 O3 C24 C23 -54.89(14) . . . . ?
K1 O3 C25 C26 36.54(13) . . . . ?
K1 O4 C26 C25 58.73(11) . . . . ?
K1 O4 C27 C28 -41.83(14) . . . . ?
K1 O5 C30 C29 -50.26(15) . . . . ?
K1 O5 C31 C32 46.17(12) . . . . ?
K1 O6 C32 C31 52.10(11) . . . . ?
K1 O6 C33 C34 -51.00(11) . . . . ?
K1 N1 C17 C18 -44.56(13) . . . . ?
K1 N1 C23 C24 -38.91(15) . . . . ?
K1 N1 C29 C30 -44.52(14) . . . . ?
K1 N2 C22 C21 -43.68(12) . . . . ?
K1 N2 C28 C27 -49.16(13) . . . . ?
K1 N2 C34 C33 -43.92(11) . . . . ?
O1 C19 C20 O2 -62.85(14) . . . . ?
O2 C21 C22 N2 63.67(14) . . . . ?
O3 C25 C26 O4 -64.62(14) . . . . ?
O4 C27 C28 N2 62.74(15) . . . . ?
O5 C31 C32 O6 -66.38(13) . . . . ?
O6 C33 C34 N2 65.65(13) . . . . ?
N1 C17 C18 O1 64.55(15) . . . . ?
N1 C23 C24 O3 63.05(17) . . . . ?
N1 C29 C30 O5 65.53(17) . . . . ?
C17 N1 C23 C24 80.48(15) . . . . ?
C17 N1 C29 C30 -162.43(12) . . . . ?
C18 O1 C19 C20 -175.07(11) . . . . ?
C19 O1 C18 C17 173.82(11) . . . . ?
C20 O2 C21 C22 176.24(11) . . . . ?
C21 O2 C20 C19 -176.81(11) . . . . ?
C22 N2 C28 C27 -168.93(11) . . . . ?
C22 N2 C34 C33 75.90(12) . . . . ?
C23 N1 C17 C18 -165.57(12) . . . . ?
C23 N1 C29 C30 76.63(15) . . . . ?
C24 O3 C25 C26 176.41(11) . . . . ?
C25 O3 C24 C23 164.84(11) . . . . ?
C26 O4 C27 C28 -170.24(11) . . . . ?
C27 O4 C26 C25 -168.37(11) . . . . ?
C28 N2 C22 C21 75.86(13) . . . . ?
C28 N2 C34 C33 -163.80(10) . . . . ?
C29 N1 C17 C18 73.53(14) . . . . ?
C29 N1 C23 C24 -158.62(13) . . . . ?
C30 O5 C31 C32 -177.83(12) . . . . ?
C31 O5 C30 C29 174.44(12) . . . . ?
C32 O6 C33 C34 179.35(10) . . . . ?
C33 O6 C32 C31 -176.58(10) . . . . ?
C34 N2 C22 C21 -163.48(11) . . . . ?
C34 N2 C28 C27 70.92(14) . . . . ?
K2 O7A C36A C35A 47.9(3) . . . . ?
K2 O7A C37A C38A -39.7(3) . . . . ?
K2 O8A C38A C37A -47.93(18) . . . . ?
K2 O8A C39A C40A 42.4(3) . . . . ?
K2 O9A C42A C41A 52.4(2) . . . . ?
K2 O9A C43A C44A -45.7(3) . . . . ?
K2 O10A C44A C43A -44.8(2) . . . . ?
K2 O10A C45A C46A 54.2(3) . . . . ?
K2 O11 C48A C47A 48.9(3) . . . . ?
K2 O11 C49A C50A -61.4(2) . . . . ?
K2 O11 C48B C47B -59.7(2) . . . . ?
K2 O11 C49B C50B 50.4(3) . . . . ?
K2 O12 C50A C49A -48.1(3) . . . . ?
K2 O12 C51A C52A 56.3(2) . . . . ?
K2 O12 C50B C49B 61.0(3) . . . . ?
K2 O12 C51B C52B -48.4(2) . . . . ?
K2 N3A C35A C36A 27.2(3) . . . . ?
K2 N3A C41A C42A 41.6(2) . . . . ?
K2 N3A C47A C48A 49.8(3) . . . . ?
K2 N4A C40A C39A 48.8(3) . . . . ?
K2 N4A C46A C45A 57.2(2) . . . . ?
K2 N4A C52A C51A 41.0(3) . . . . ?
K2 O9B C42B C41B -43.3(3) . . . . ?
K2 N3B C41B C42B -49.2(2) . . . . ?
K2 N3B C47B C48B -41.3(3) . . . . ?
K2 N4B C52B C51B -46.3(3) . . . . ?
O7A C37A C38A O8A 57.9(3) . . . . ?
O8A C39A C40A N4A -63.3(3) . . . . ?
O9A C43A C44A O10A 61.8(3) . . . . ?
O10A C45A C46A N4A -76.0(3) . . . . ?
O11 C49A C50A O12 71.3(3) . . . . ?
O11 C49B C50B O12 -77.3(3) . . . . ?
O12 C51A C52A N4A -63.3(3) . . . . ?
O12 C51B C52B N4B 67.9(3) . . . . ?
N3A C35A C36A O7A -51.0(3) . . . . ?
N3A C41A C42A O9A -62.1(2) . . . . ?
N3A C47A C48A O11 -66.8(3) . . . . ?
C35A N3A C41A C42A -80.5(3) . . . . ?
C35A N3A C47A C48A 163.3(2) . . . . ?
C36A O7A C37A C38A -178.6(2) . . . . ?
C37A O7A C36A C35A -173.2(2) . . . . ?
C38A O8A C39A C40A 177.53(19) . . . . ?
C39A O8A C38A C37A 173.5(2) . . . . ?
C40A N4A C46A C45A 170.7(2) . . . . ?
C40A N4A C52A C51A -76.3(3) . . . . ?
C41A N3A C35A C36A 151.1(3) . . . . ?
C41A N3A C47A C48A -72.2(3) . . . . ?
C42A O9A C43A C44A 177.8(2) . . . . ?
C43A O9A C42A C41A -175.4(2) . . . . ?
C44A O10A C45A C46A -171.27(19) . . . . ?
C45A O10A C44A C43A 179.2(2) . . . . ?
C46A N4A C40A C39A -62.3(3) . . . . ?
C46A N4A C52A C51A 157.0(2) . . . . ?
C47A N3A C35A C36A -88.7(3) . . . . ?
C47A N3A C41A C42A 163.6(2) . . . . ?
C48A O11 C49A C50A 174.1(2) . . . . ?
C48A O11 C48B C47B 53.2(2) . . . . ?
C48A O11 C49B C50B -103.2(3) . . . . ?
C49A O11 C48A C47A 170.8(2) . . . . ?
C49A O11 C48B C47B 146.2(3) . . . . ?
C49A O11 C49B C50B -48.6(3) . . . . ?
C50A O12 C51A C52A -174.7(2) . . . . ?
C50A O12 C50B C49B -44.6(3) . . . . ?
C50A O12 C51B C52B 159.2(3) . . . . ?
C51A O12 C50A C49A -179.8(2) . . . . ?
C51A O12 C50B C49B -96.1(3) . . . . ?
C51A O12 C51B C52B 66.7(2) . . . . ?
C52A N4A C40A C39A 169.5(2) . . . . ?
C52A N4A C46A C45A -64.1(3) . . . . ?
N3B C41B C42B O9B 64.2(3) . . . . ?
N3B C47B C48B O11 70.4(3) . . . . ?
C40B N4B C52B C51B 72.4(3) . . . . ?
C41B N3B C47B C48B 76.8(3) . . . . ?
C47B N3B C41B C42B -167.5(2) . . . . ?
C48B O11 C48A C47A -58.9(2) . . . . ?
C48B O11 C49A C50A 92.5(3) . . . . ?
C48B O11 C49B C50B 172.2(2) . . . . ?
C49B O11 C48A C47A -158.6(2) . . . . ?
C49B O11 C49A C50A 35.4(3) . . . . ?
C49B O11 C48B C47B 178.6(2) . . . . ?
C50B O12 C50A C49A 40.2(3) . . . . ?
C50B O12 C51A C52A -148.6(3) . . . . ?
C50B O12 C51B C52B -169.6(2) . . . . ?
C51B O12 C50A C49A 103.6(3) . . . . ?
C51B O12 C51A C52A -48.6(2) . . . . ?
C51B O12 C50B C49B -176.6(2) . . . . ?

_olex2_date_sample_data_collection 2016-09-05
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C35A, C35B}
{C38A, C43B}
{C42A, C37B}
{C44A, C39B}
{C46A, C46B}
3. Uiso/Uaniso restraints and constraints
Uanis(C35A) = Uanis(C35B)
Uanis(C38A) = Uanis(C43B)
Uanis(C42A) = Uanis(C37B)
Uanis(C44A) = Uanis(C39B)
Uanis(C46A) = Uanis(C46B)
Uanis(F6B) = Uanis(F8A)
Uanis(F6A) = Uanis(F7B)
Uanis(F7A) = Uanis(F5B)
Uanis(F5A) = Uanis(F8B)
Uiso(C1A) = Uiso(C1B)
4. Others
 Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=1-FVAR(1)
 Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=FVAR(1)
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=
 Sof(H5B)=Sof(C6B)=Sof(H6B)=1-FVAR(2)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6A)=FVAR(2)
 Sof(O7B)=Sof(O8B)=Sof(O9B)=Sof(O10B)=Sof(N3B)=Sof(N4B)=Sof(C35B)=Sof(H35C)=
 Sof(H35D)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=
 Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(C40B)=
 Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42C)=
 Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=Sof(H44C)=Sof(H44D)=
 Sof(C45B)=Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46C)=Sof(H46D)=Sof(C47B)=
 Sof(H47C)=Sof(H47D)=Sof(C48B)=Sof(H48C)=Sof(H48D)=Sof(C49B)=Sof(H49C)=
 Sof(H49D)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51C)=Sof(H51D)=
 Sof(C52B)=Sof(H52C)=Sof(H52D)=1-FVAR(3)
 Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=Sof(N3A)=Sof(N4A)=Sof(C35A)=Sof(H35A)=
 Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(C40A)=
 Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C42A)=Sof(H42A)=
 Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=Sof(H44A)=Sof(H44B)=
 Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(C47A)=
 Sof(H47A)=Sof(H47B)=Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(C49A)=Sof(H49A)=
 Sof(H49B)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51A)=Sof(H51B)=
 Sof(C52A)=Sof(H52A)=Sof(H52B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35A(H35A,H35B),
 C36A(H36A,H36B), C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,H39B), C40A(H40A,
 H40B), C41A(H41A,H41B), C42A(H42A,H42B), C43A(H43A,H43B), C44A(H44A,H44B),
 C45A(H45A,H45B), C46A(H46A,H46B), C47A(H47A,H47B), C48A(H48A,H48B), C49A(H49A,
 H49B), C50A(H50A,H50B), C51A(H51A,H51B), C52A(H52A,H52B), C35B(H35C,H35D),
 C36B(H36C,H36D), C37B(H37C,H37D), C38B(H38C,H38D), C39B(H39C,H39D), C40B(H40C,
 H40D), C41B(H41C,H41D), C42B(H42C,H42D), C43B(H43C,H43D), C44B(H44C,H44D),
 C45B(H45C,H45D), C46B(H46C,H46D), C47B(H47C,H47D), C48B(H48C,H48D), C49B(H49C,
 H49D), C50B(H50C,H50D), C51B(H51C,H51D), C52B(H52C,H52D)
5.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C6B(H6B), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.266
_oxdiff_exptl_absorpt_empirical_full_min 0.859
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_horst33
_database_code_depnum_ccdc_archive 'CCDC 1520267'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_audit_creation_date             2015-07-03
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H38 F7 K O6 Si3'
_chemical_formula_sum            'C28 H38 F7 K O6 Si3'
_chemical_formula_weight         726.95
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H38 F7 K O6 Si3'
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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.6707(3)
_cell_length_b                   14.7072(3)
_cell_length_c                   12.2271(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.137(3)
_cell_angle_gamma                90
_cell_volume                     1711.91(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12901
_cell_measurement_temperature    99.93(16)
_cell_measurement_theta_max      71.8370
_cell_measurement_theta_min      3.6470
_exptl_absorpt_coefficient_mu    3.056
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0055
3 5 -2 0.1119
-1 -5 0 0.0927
5 -5 -3 0.0633
6 -1 -3 0.0639
-3 8 2 0.0686
-6 -1 3 0.0386
0 0 1 0.0055

_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.011
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0017 -0.0004 -0.9979 -0.0091 0.1246 -0.0266
3.0431 4.9197 -2.0237 0.5689 0.1236 -0.4366
-1.0473 -4.9708 0.0215 -0.5403 0.0073 0.0863
5.3396 -4.6875 -2.6886 -0.3692 -0.0303 -0.9289
6.1005 -1.1113 -2.9942 0.0171 0.0002 -0.9999
-3.2322 8.0966 1.7236 0.7674 0.0615 0.6383
-6.1320 -0.6846 2.9767 -0.2035 -0.0150 0.9790
0.0017 0.0004 0.9979 0.0091 -0.1246 0.0266

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30331
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.991
_diffrn_reflns_theta_min         3.672
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.93(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -48.00   1.00    7.97    --  -38.50-178.00-180.00   71
  2  ω    -41.00 -13.00   1.00    7.97    --  -38.50 -57.00 -30.00   28
  3  ω   -106.00 -73.00   1.00    7.97    --  -38.50 -57.00 -30.00   33
  4  ω   -103.00 -70.00   1.00    7.97    --  -38.50 -57.00  60.00   33
  5  ω    -54.00  29.00   1.00    7.97    --  -38.50  57.00  30.00   83
  6  ω    -41.00 -13.00   1.00    7.97    --  -38.50 -57.00  60.00   28
  7  ω   -109.00 -53.00   1.00    7.97    --  -38.50-156.00 -11.00   56
  8  ω    -52.00  28.00   1.00    7.97    --  -38.50  57.00-150.00   80
  9  ω     13.00  78.00   1.00    7.97    --   42.95  77.00-180.00   65
 10  ω     91.00 126.00   1.00    7.97    --   42.95 178.00-180.00   35
 11  ω     76.00 104.00   1.00    7.97    --   42.95  77.00 -90.00   28
 12  ω     44.00  97.00   1.00    7.97    --   42.95  38.00  90.00   53
 13  ω     23.00 110.00   1.00    7.97    --   42.95  38.00 150.00   87
 14  ω     13.00  79.00   1.00    7.97    --   42.95  77.00 -60.00   66
 15  ω     14.00  49.00   1.00    7.97    --   42.95  77.00 -90.00   35
 16  ω     14.00  67.00   1.00    7.97    --   42.95  77.00  90.00   53
 17  ω     25.00 112.00   1.00    7.97    --   42.95  77.00-150.00   87
 18  ω     14.00  75.00   1.00    7.97    --   42.95  77.00   0.00   61
 19  ω     81.00 176.00   1.00   31.88    --  111.00  77.00-150.00   95
 20  ω     81.00 165.00   1.00   31.88    --  111.00  77.00  30.00   84
 21  ω    149.00 177.00   1.00   31.88    --  111.00  63.00 -77.39   28
 22  ω     85.00 117.00   1.00   31.88    --  111.00  61.00 -90.00   32
 23  ω     81.00 178.00   1.00   31.88    --  111.00  77.00 -30.00   97
 24  ω     85.00 112.00   1.00   31.88    --  111.00  61.00  60.00   27
 25  ω     83.00 110.00   1.00   31.88    --  111.00  77.00 150.00   27
 26  ω    125.00 178.00   1.00   31.88    --  111.00  61.00 -90.00   53
 27  ω    129.00 156.00   1.00   31.88    --  111.00  61.00 120.00   27
 28  ω     84.00 113.00   1.00   31.88    --  111.00  63.00 -77.39   29
 29  ω    123.00 178.00   1.00   31.88    --  111.00  77.00  78.56   55
 30  ω     85.00 123.00   1.00   31.88    --  111.00  61.00 120.00   38
 31  ω     81.00 108.00   1.00   31.88    --  111.00  77.00 -60.00   27
 32  ω     81.00 145.00   1.00   31.88    --  111.00  76.00  13.90   64
 33  ω     85.00 111.00   1.00   31.88    --  111.00  61.00   0.00   26
 34  ω     86.00 112.00   1.00   31.88    --  111.00  61.00-120.00   26
 35  ω     83.00 109.00   1.00   31.88    --  111.00  67.00 -34.72   26
 36  ω     84.00 111.00   1.00   31.88    --  111.00  69.00 177.27   27
 37  ω     85.00 111.00   1.00   31.88    --  111.00  61.00 150.00   26
 38  ω     32.00  92.00   1.00   31.88    --  111.00 -94.00-180.00   60
 39  ω     41.00 139.00   1.00   31.88    --  111.00 -77.00  30.00   98
 40  ω     81.00 108.00   1.00   31.88    --  111.00  77.00  90.00   27
 41  ω     81.00 137.00   1.00   31.88    --  111.00  77.00   0.00   56
 42  ω     81.00 108.00   1.00   31.88    --  111.00  77.00-180.00   27
 43  ω    119.00 178.00   1.00   31.88    --  111.00  77.00-120.00   59
 44  ω     82.00 177.00   1.00   31.88    --  111.00  77.00 120.00   95
 45  ω     86.00 178.00   1.00   31.88    --  111.00  61.00-180.00   92
 46  ω     86.00 113.00   1.00   31.88    --  111.00  61.00 -60.00   27
 47  ω    127.00 177.00   1.00   31.88    --  111.00  60.00 162.55   50
 48  ω     81.00 107.00   1.00   31.88    --  111.00  77.00-120.00   26
 49  ω     65.00 117.00   1.00   31.88    --  111.00-125.00   0.00   52
 50  ω     82.00 178.00   1.00   31.88    --  111.00  77.00  60.00   96
 51  ω     44.00 121.00   1.00   31.88    --  111.00-125.00 -90.00   77
 52  ω     85.00 113.00   1.00   31.88    --  111.00  61.00-150.00   28
 53  ω     43.00 109.00   1.00   31.88    --  111.00 -94.00   0.00   66
 54  ω     85.00 112.00   1.00   31.88    --  111.00  61.00  90.00   27
 55  ω     41.00  91.00   1.00   31.88    --  111.00 -77.00-120.00   50
 56  ω     86.00 118.00   1.00   31.88    --  111.00  60.00 162.55   32
 57  ω     83.00 110.00   1.00   31.88    --  111.00  68.00  59.35   27
 58  ω     81.00 108.00   1.00   31.88    --  111.00  77.00  78.56   27
 59  ω     86.00 154.00   1.00   31.88    --  111.00  59.00 -48.96   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0260221000
_diffrn_orient_matrix_UB_12      0.1032475000
_diffrn_orient_matrix_UB_13      0.0089980000
_diffrn_orient_matrix_UB_21      -0.0592922000
_diffrn_orient_matrix_UB_22      0.0104851000
_diffrn_orient_matrix_UB_23      -0.1247625000
_diffrn_orient_matrix_UB_31      -0.1481423000
_diffrn_orient_matrix_UB_32      0.0139635000
_diffrn_orient_matrix_UB_33      0.0269168000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6155
_reflns_number_total             6734
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.498(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6734
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+0.3461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          
;
 Refined as a 2-component inversion twin (BASF 0.497).

 Disorder of F(5), F(6) and F(7) on two positions (81:19).

 Polymeric Structure
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
K1 K 0.33030(9) 0.78119(6) 0.48978(7) 0.0316(2) Uani 1 1 d . . . . .
Si1 Si 0.92422(14) 0.64621(8) 0.99406(10) 0.0348(3) Uani 1 1 d . . . . .
Si2 Si 0.62166(12) 0.78470(8) 0.70391(9) 0.0316(2) Uani 1 1 d . . . . .
Si3 Si 0.96320(15) 0.85353(9) 1.27478(11) 0.0380(3) Uani 1 1 d . . . . .
F1 F 0.4965(3) 0.70484(18) 0.6644(2) 0.0423(7) Uani 1 1 d . . . . .
F2 F 0.4980(3) 0.8548(2) 0.7173(3) 0.0513(8) Uani 1 1 d . . . . .
F3 F 0.6542(3) 0.7826(2) 0.5782(2) 0.0488(7) Uani 1 1 d . . . . .
F4 F 0.7413(3) 0.86592(17) 0.7370(3) 0.0452(7) Uani 1 1 d . . . . .
F5 F 0.883(3) 0.809(3) 1.352(2) 0.075(2) Uani 0.191(15) 1 d . . P A 2
F5B F 0.8493(7) 0.8518(6) 1.3514(5) 0.075(2) Uani 0.809(15) 1 d . . P A 1
F6 F 0.926(4) 0.9459(16) 1.265(2) 0.067(2) Uani 0.191(15) 1 d . . P A 2
F6B F 0.9991(10) 0.9575(3) 1.2622(4) 0.067(2) Uani 0.809(15) 1 d . . P A 1
F7 F 1.112(3) 0.842(2) 1.317(3) 0.067(2) Uani 0.191(15) 1 d . . P A 2
F7B F 1.0974(7) 0.8083(5) 1.3425(5) 0.067(2) Uani 0.809(15) 1 d . . P A 1
O1 O 0.3945(4) 0.6436(2) 0.3435(3) 0.0379(7) Uani 1 1 d . . . . .
O2 O 0.1737(4) 0.6120(2) 0.4621(3) 0.0377(7) Uani 1 1 d . . . . .
O3 O 0.1081(3) 0.7505(2) 0.6061(3) 0.0385(7) Uani 1 1 d . . . . .
O4 O 0.1652(4) 0.9332(2) 0.5547(3) 0.0370(7) Uani 1 1 d . . . . .
O5 O 0.3874(4) 0.96389(19) 0.4368(3) 0.0354(7) Uani 1 1 d . . . . .
O6 O 0.4448(4) 0.8233(2) 0.2934(3) 0.0378(7) Uani 1 1 d . . . . .
C1 C 0.8336(5) 0.7237(3) 0.8839(4) 0.0350(10) Uani 1 1 d . . . . .
H1 H 0.8782 0.7783 0.8736 0.042 Uiso 1 1 calc R U . . .
C2 C 0.7096(5) 0.7079(3) 0.8179(4) 0.0344(9) Uani 1 1 d . . . . .
H2 H 0.6633 0.6543 0.8296 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9600(5) 0.7120(3) 1.1278(4) 0.0383(10) Uani 1 1 d . . . . .
H3 H 1.0159 0.6844 1.1884 0.046 Uiso 1 1 calc R U . . .
C4 C 0.9118(5) 0.7946(3) 1.1423(4) 0.0400(10) Uani 1 1 d . . . . .
H4 H 0.8513 0.8227 1.0846 0.048 Uiso 1 1 calc R U . . .
C5 C 1.0976(5) 0.6097(3) 0.9634(4) 0.0367(10) Uani 1 1 d . . . . .
C6 C 1.1666(5) 0.6586(3) 0.8905(4) 0.0409(11) Uani 1 1 d . . . . .
H6 H 1.1227 0.7093 0.8542 0.049 Uiso 1 1 calc R U . . .
C7 C 1.2987(6) 0.6335(4) 0.8710(4) 0.0475(12) Uani 1 1 d . . . . .
H7 H 1.3423 0.6671 0.8223 0.057 Uiso 1 1 calc R U . . .
C8 C 1.3645(6) 0.5587(4) 0.9242(5) 0.0485(13) Uani 1 1 d . . . . .
H8 H 1.4532 0.5421 0.9116 0.058 Uiso 1 1 calc R U . . .
C9 C 1.3003(6) 0.5080(3) 0.9961(4) 0.0445(12) Uani 1 1 d . . . . .
H9 H 1.3452 0.4574 1.0315 0.053 Uiso 1 1 calc R U . . .
C10 C 1.1678(6) 0.5333(3) 1.0152(4) 0.0405(11) Uani 1 1 d . . . . .
H10 H 1.1248 0.4987 1.0634 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8168(5) 0.5440(3) 1.0143(4) 0.0360(10) Uani 1 1 d . . . . .
C12 C 0.8241(6) 0.4648(4) 0.9530(5) 0.0485(12) Uani 1 1 d . . . . .
H12 H 0.8835 0.4627 0.9010 0.058 Uiso 1 1 calc R U . . .
C13 C 0.7443(7) 0.3889(4) 0.9684(5) 0.0529(14) Uani 1 1 d . . . . .
H13 H 0.7516 0.3365 0.9272 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6546(6) 0.3907(3) 1.0442(5) 0.0465(12) Uani 1 1 d . . . . .
H14 H 0.6009 0.3399 1.0542 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6451(6) 0.4682(4) 1.1048(5) 0.0460(12) Uani 1 1 d . . . . .
H15 H 0.5844 0.4698 1.1558 0.055 Uiso 1 1 calc R U . . .
C16 C 0.7254(6) 0.5447(3) 1.0907(4) 0.0415(11) Uani 1 1 d . . . . .
H16 H 0.7180 0.5966 1.1327 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3119(6) 0.5631(3) 0.3302(5) 0.0424(11) Uani 1 1 d . . . . .
H17A H 0.3668 0.5128 0.3092 0.051 Uiso 1 1 calc R U . . .
H17B H 0.2306 0.5716 0.2722 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2659(6) 0.5426(3) 0.4380(5) 0.0433(12) Uani 1 1 d . . . . .
H18A H 0.2183 0.4843 0.4334 0.052 Uiso 1 1 calc R U . . .
H18B H 0.3471 0.5393 0.4971 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1213(6) 0.5937(3) 0.5614(4) 0.0448(12) Uani 1 1 d . . . . .
H19A H 0.1990 0.5877 0.6231 0.054 Uiso 1 1 calc R U . . .
H19B H 0.0693 0.5370 0.5539 0.054 Uiso 1 1 calc R U . . .
C20 C 0.0277(6) 0.6696(3) 0.5837(4) 0.0435(11) Uani 1 1 d . . . . .
H20A H -0.0459 0.6787 0.5197 0.052 Uiso 1 1 calc R U . . .
H20B H -0.0161 0.6545 0.6469 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0233(5) 0.8252(4) 0.6281(4) 0.0412(10) Uani 1 1 d . . . . .
H21A H -0.0215 0.8113 0.6912 0.049 Uiso 1 1 calc R U . . .
H21B H -0.0494 0.8366 0.5642 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1148(6) 0.9071(4) 0.6526(4) 0.0430(11) Uani 1 1 d . . . . .
H22A H 0.0615 0.9566 0.6774 0.052 Uiso 1 1 calc R U . . .
H22B H 0.1933 0.8934 0.7114 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2569(6) 1.0095(3) 0.5734(4) 0.0395(11) Uani 1 1 d . . . . .
H23A H 0.3386 0.9944 0.6285 0.047 Uiso 1 1 calc R U . . .
H23B H 0.2090 1.0602 0.6012 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3016(5) 1.0355(3) 0.4670(4) 0.0395(11) Uani 1 1 d . . . . .
H24A H 0.2200 1.0442 0.4093 0.047 Uiso 1 1 calc R U . . .
H24B H 0.3543 1.0920 0.4763 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4254(6) 0.9806(3) 0.3310(4) 0.0433(12) Uani 1 1 d . . . . .
H25A H 0.4724 1.0389 0.3314 0.052 Uiso 1 1 calc R U . . .
H25B H 0.3420 0.9819 0.2739 0.052 Uiso 1 1 calc R U . . .
C26 C 0.5214(6) 0.9062(3) 0.3077(5) 0.0445(12) Uani 1 1 d . . . . .
H26A H 0.5586 0.9201 0.2409 0.053 Uiso 1 1 calc R U . . .
H26B H 0.5996 0.9005 0.3690 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5275(6) 0.7508(3) 0.2629(5) 0.0483(13) Uani 1 1 d . . . . .
H27A H 0.6066 0.7392 0.3219 0.058 Uiso 1 1 calc R U . . .
H27B H 0.5635 0.7666 0.1962 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4373(7) 0.6683(3) 0.2427(5) 0.0467(12) Uani 1 1 d . . . . .
H28A H 0.3556 0.6808 0.1863 0.056 Uiso 1 1 calc R U . . .
H28B H 0.4894 0.6188 0.2167 0.056 Uiso 1 1 calc R 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
K1 Si2 3.4928(14) . ?
K1 F1 2.682(3) . ?
K1 F2 3.155(4) . ?
K1 F3 3.128(3) . ?
K1 F7 2.86(3) 1_454 ?
K1 F7B 2.654(5) 1_454 ?
K1 O1 2.841(3) . ?
K1 O2 2.902(3) . ?
K1 O3 2.814(4) . ?
K1 O4 2.937(3) . ?
K1 O5 2.841(3) . ?
K1 O6 2.883(4) . ?
Si1 C1 1.862(4) . ?
Si1 C3 1.879(5) . ?
Si1 C5 1.860(5) . ?
Si1 C11 1.868(5) . ?
Si2 F1 1.695(3) . ?
Si2 F2 1.609(3) . ?
Si2 F3 1.622(3) . ?
Si2 F4 1.663(3) . ?
Si2 C2 1.877(5) . ?
Si3 F5 1.48(3) . ?
Si3 F5B 1.567(6) . ?
Si3 F6 1.41(3) . ?
Si3 F6B 1.581(6) . ?
Si3 F7 1.45(3) . ?
Si3 F7B 1.561(6) . ?
Si3 C4 1.828(5) . ?
F7 K1 2.86(3) 1_656 ?
F7B K1 2.654(5) 1_656 ?
O1 C17 1.422(5) . ?
O1 C28 1.415(6) . ?
O2 C18 1.419(6) . ?
O2 C19 1.421(6) . ?
O3 C20 1.422(5) . ?
O3 C21 1.424(6) . ?
O4 C22 1.423(6) . ?
O4 C23 1.423(6) . ?
O5 C24 1.430(6) . ?
O5 C25 1.427(6) . ?
O6 C26 1.421(5) . ?
O6 C27 1.422(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.343(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.324(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(7) . ?
C5 C10 1.406(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(7) . ?
C11 C16 1.394(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(8) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.495(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.492(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.493(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.491(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.494(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.489(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

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
F1 K1 Si2 28.14(6) . . ?
F1 K1 F2 45.48(8) . . ?
F1 K1 F3 45.92(9) . . ?
F1 K1 F7 169.0(8) . 1_454 ?
F1 K1 O1 92.08(10) . . ?
F1 K1 O2 87.77(9) . . ?
F1 K1 O3 86.25(10) . . ?
F1 K1 O4 112.43(10) . . ?
F1 K1 O5 117.65(9) . . ?
F1 K1 O6 119.25(10) . . ?
F2 K1 Si2 27.41(5) . . ?
F3 K1 Si2 27.67(6) . . ?
F3 K1 F2 50.58(8) . . ?
F7 K1 Si2 160.7(6) 1_454 . ?
F7 K1 F2 138.0(6) 1_454 . ?
F7 K1 F3 145.0(8) 1_454 . ?
F7 K1 O2 83.1(7) 1_454 . ?
F7 K1 O4 66.1(6) 1_454 . ?
F7 K1 O6 70.1(8) 1_454 . ?
F7B K1 Si2 169.25(13) 1_454 . ?
F7B K1 F1 157.0(2) 1_454 . ?
F7B K1 F2 142.15(13) 1_454 . ?
F7B K1 F3 155.8(2) 1_454 . ?
F7B K1 O1 86.17(14) 1_454 . ?
F7B K1 O2 71.74(19) 1_454 . ?
F7B K1 O3 74.6(2) 1_454 . ?
F7B K1 O4 68.43(14) 1_454 . ?
F7B K1 O5 83.06(19) 1_454 . ?
F7B K1 O6 78.9(2) 1_454 . ?
O1 K1 Si2 104.22(7) . . ?
O1 K1 F2 131.62(9) . . ?
O1 K1 F3 84.59(9) . . ?
O1 K1 F7 88.5(6) . 1_454 ?
O1 K1 O2 58.89(10) . . ?
O1 K1 O4 154.42(10) . . ?
O1 K1 O5 117.21(10) . . ?
O1 K1 O6 58.00(9) . . ?
O2 K1 Si2 115.82(7) . . ?
O2 K1 F2 125.02(9) . . ?
O2 K1 F3 121.07(10) . . ?
O2 K1 O4 112.77(10) . . ?
O3 K1 Si2 102.15(7) . . ?
O3 K1 F2 85.94(9) . . ?
O3 K1 F3 129.31(9) . . ?
O3 K1 F7 83.9(8) . 1_454 ?
O3 K1 O1 118.37(10) . . ?
O3 K1 O2 59.48(10) . . ?
O3 K1 O4 59.04(10) . . ?
O3 K1 O5 117.60(10) . . ?
O3 K1 O6 153.47(10) . . ?
O4 K1 Si2 101.02(7) . . ?
O4 K1 F2 73.72(8) . . ?
O4 K1 F3 117.41(9) . . ?
O5 K1 Si2 89.61(7) . . ?
O5 K1 F2 77.64(9) . . ?
O5 K1 F3 81.34(9) . . ?
O5 K1 F7 71.5(7) . 1_454 ?
O5 K1 O2 154.56(10) . . ?
O5 K1 O4 58.56(10) . . ?
O5 K1 O6 59.21(9) . . ?
O6 K1 Si2 104.11(8) . . ?
O6 K1 F2 116.57(9) . . ?
O6 K1 F3 77.21(9) . . ?
O6 K1 O2 110.88(10) . . ?
O6 K1 O4 111.61(9) . . ?
C1 Si1 C3 107.8(2) . . ?
C1 Si1 C11 112.7(2) . . ?
C5 Si1 C1 110.9(2) . . ?
C5 Si1 C3 106.8(2) . . ?
C5 Si1 C11 109.7(2) . . ?
C11 Si1 C3 108.7(2) . . ?
F1 Si2 K1 48.29(9) . . ?
F1 Si2 C2 90.10(17) . . ?
F2 Si2 K1 64.53(13) . . ?
F2 Si2 F1 88.12(16) . . ?
F2 Si2 F3 112.34(18) . . ?
F2 Si2 F4 90.72(17) . . ?
F2 Si2 C2 123.9(2) . . ?
F3 Si2 K1 63.57(12) . . ?
F3 Si2 F1 87.96(17) . . ?
F3 Si2 F4 90.10(17) . . ?
F3 Si2 C2 123.63(19) . . ?
F4 Si2 K1 128.91(11) . . ?
F4 Si2 F1 177.16(15) . . ?
F4 Si2 C2 92.69(18) . . ?
C2 Si2 K1 138.39(15) . . ?
F5 Si3 C4 105.4(11) . . ?
F5B Si3 F6B 105.3(3) . . ?
F5B Si3 C4 114.3(3) . . ?
F6 Si3 F5 109.3(15) . . ?
F6 Si3 F7 111.6(16) . . ?
F6 Si3 C4 110.8(11) . . ?
F6B Si3 C4 113.7(3) . . ?
F7 Si3 F5 108.6(18) . . ?
F7 Si3 C4 111.0(12) . . ?
F7B Si3 F5B 106.4(4) . . ?
F7B Si3 F6B 106.7(3) . . ?
F7B Si3 C4 109.8(3) . . ?
Si2 F1 K1 103.57(12) . . ?
Si2 F2 K1 88.06(14) . . ?
Si2 F3 K1 88.76(13) . . ?
Si3 F7 K1 149(2) . 1_656 ?
Si3 F7B K1 162.0(3) . 1_656 ?
C17 O1 K1 119.0(3) . . ?
C28 O1 K1 119.7(2) . . ?
C28 O1 C17 111.0(4) . . ?
C18 O2 K1 107.8(3) . . ?
C18 O2 C19 111.9(4) . . ?
C19 O2 K1 108.6(3) . . ?
C20 O3 K1 118.5(3) . . ?
C20 O3 C21 111.6(4) . . ?
C21 O3 K1 119.2(3) . . ?
C22 O4 K1 107.8(3) . . ?
C22 O4 C23 112.0(4) . . ?
C23 O4 K1 106.9(3) . . ?
C24 O5 K1 119.5(3) . . ?
C25 O5 K1 117.4(2) . . ?
C25 O5 C24 111.2(3) . . ?
C26 O6 K1 110.5(3) . . ?
C26 O6 C27 111.8(4) . . ?
C27 O6 K1 111.9(3) . . ?
Si1 C1 H1 117.1 . . ?
C2 C1 Si1 125.8(3) . . ?
C2 C1 H1 117.1 . . ?
Si2 C2 H2 117.2 . . ?
C1 C2 Si2 125.6(3) . . ?
C1 C2 H2 117.2 . . ?
Si1 C3 H3 117.5 . . ?
C4 C3 Si1 125.0(4) . . ?
C4 C3 H3 117.5 . . ?
Si3 C4 H4 119.8 . . ?
C3 C4 Si3 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C6 C5 Si1 121.8(4) . . ?
C6 C5 C10 116.8(5) . . ?
C10 C5 Si1 121.4(4) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(5) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(5) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C5 C10 H10 119.2 . . ?
C9 C10 C5 121.6(5) . . ?
C9 C10 H10 119.2 . . ?
C12 C11 Si1 121.3(4) . . ?
C12 C11 C16 117.7(5) . . ?
C16 C11 Si1 121.0(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 120.6(5) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
O1 C17 H17A 110.0 . . ?
O1 C17 H17B 110.0 . . ?
O1 C17 C18 108.4(4) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
O2 C18 C17 109.5(4) . . ?
O2 C18 H18A 109.8 . . ?
O2 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
O2 C19 H19A 109.8 . . ?
O2 C19 H19B 109.8 . . ?
O2 C19 C20 109.5(4) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
O3 C20 C19 109.4(4) . . ?
O3 C20 H20A 109.8 . . ?
O3 C20 H20B 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
O3 C21 H21A 110.0 . . ?
O3 C21 H21B 110.0 . . ?
O3 C21 C22 108.6(4) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
O4 C22 C21 109.1(4) . . ?
O4 C22 H22A 109.9 . . ?
O4 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O4 C23 H23A 109.8 . . ?
O4 C23 H23B 109.8 . . ?
O4 C23 C24 109.3(4) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
O5 C24 C23 107.9(4) . . ?
O5 C24 H24A 110.1 . . ?
O5 C24 H24B 110.1 . . ?
C23 C24 H24A 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
O5 C25 H25A 110.0 . . ?
O5 C25 H25B 110.0 . . ?
O5 C25 C26 108.4(4) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
O6 C26 C25 108.9(4) . . ?
O6 C26 H26A 109.9 . . ?
O6 C26 H26B 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O6 C27 H27A 110.0 . . ?
O6 C27 H27B 110.0 . . ?
O6 C27 C28 108.4(4) . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
O1 C28 C27 108.4(4) . . ?
O1 C28 H28A 110.0 . . ?
O1 C28 H28B 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?

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
K1 Si2 C2 C1 172.5(3) . . . . ?
K1 O1 C17 C18 -32.9(5) . . . . ?
K1 O1 C28 C27 37.3(5) . . . . ?
K1 O2 C18 C17 -63.3(4) . . . . ?
K1 O2 C19 C20 59.9(4) . . . . ?
K1 O3 C20 C19 35.7(5) . . . . ?
K1 O3 C21 C22 -36.8(5) . . . . ?
K1 O4 C22 C21 -60.9(4) . . . . ?
K1 O4 C23 C24 64.3(4) . . . . ?
K1 O5 C24 C23 33.4(5) . . . . ?
K1 O5 C25 C26 -40.4(5) . . . . ?
K1 O6 C26 C25 -58.9(4) . . . . ?
K1 O6 C27 C28 59.0(5) . . . . ?
Si1 C1 C2 Si2 -177.9(3) . . . . ?
Si1 C3 C4 Si3 -176.4(3) . . . . ?
Si1 C5 C6 C7 177.3(4) . . . . ?
Si1 C5 C10 C9 -177.2(4) . . . . ?
Si1 C11 C12 C13 179.9(4) . . . . ?
Si1 C11 C16 C15 179.7(4) . . . . ?
F1 Si2 F2 K1 -43.80(12) . . . . ?
F1 Si2 F3 K1 43.47(12) . . . . ?
F1 Si2 C2 C1 173.3(4) . . . . ?
F2 Si2 F1 K1 56.83(17) . . . . ?
F2 Si2 F3 K1 -43.66(18) . . . . ?
F2 Si2 C2 C1 -98.9(5) . . . . ?
F3 Si2 F1 K1 -55.61(16) . . . . ?
F3 Si2 F2 K1 43.22(17) . . . . ?
F3 Si2 C2 C1 85.7(5) . . . . ?
F4 Si2 F2 K1 133.62(12) . . . . ?
F4 Si2 F3 K1 -134.47(12) . . . . ?
F4 Si2 C2 C1 -6.2(4) . . . . ?
F5 Si3 F7 K1 -6(3) . . . 1_656 ?
F5 Si3 F7B K1 -94.3(17) . . . 1_656 ?
F5 Si3 C4 C3 -74.6(16) . . . . ?
F5B Si3 F7 K1 20(4) . . . 1_656 ?
F5B Si3 F7B K1 -75.4(17) . . . 1_656 ?
F5B Si3 C4 C3 -101.6(6) . . . . ?
F6 Si3 F7 K1 115(3) . . . 1_656 ?
F6 Si3 F7B K1 18(2) . . . 1_656 ?
F6 Si3 C4 C3 167.4(17) . . . . ?
F6B Si3 F7 K1 125(3) . . . 1_656 ?
F6B Si3 F7B K1 36.6(17) . . . 1_656 ?
F6B Si3 C4 C3 137.4(5) . . . . ?
F7 Si3 F7B K1 63(3) . . . 1_656 ?
F7 Si3 C4 C3 42.8(16) . . . . ?
F7B Si3 F7 K1 -30(2) . . . 1_656 ?
F7B Si3 C4 C3 17.9(6) . . . . ?
O1 C17 C18 O2 65.8(5) . . . . ?
O2 C19 C20 O3 -65.4(5) . . . . ?
O3 C21 C22 O4 67.0(5) . . . . ?
O4 C23 C24 O5 -67.0(5) . . . . ?
O5 C25 C26 O6 67.1(5) . . . . ?
O6 C27 C28 O1 -63.6(6) . . . . ?
C1 Si1 C3 C4 8.2(6) . . . . ?
C1 Si1 C5 C6 20.1(4) . . . . ?
C1 Si1 C5 C10 -162.0(4) . . . . ?
C1 Si1 C11 C12 88.9(5) . . . . ?
C1 Si1 C11 C16 -90.6(4) . . . . ?
C2 Si2 F1 K1 -179.26(18) . . . . ?
C2 Si2 F2 K1 -132.66(19) . . . . ?
C2 Si2 F3 K1 132.23(19) . . . . ?
C3 Si1 C1 C2 -124.9(4) . . . . ?
C3 Si1 C5 C6 -97.1(4) . . . . ?
C3 Si1 C5 C10 80.7(4) . . . . ?
C3 Si1 C11 C12 -151.7(4) . . . . ?
C3 Si1 C11 C16 28.9(4) . . . . ?
C4 Si3 F7 K1 -121(3) . . . 1_656 ?
C4 Si3 F7B K1 160.3(16) . . . 1_656 ?
C5 Si1 C1 C2 118.5(4) . . . . ?
C5 Si1 C3 C4 127.4(5) . . . . ?
C5 Si1 C11 C12 -35.2(5) . . . . ?
C5 Si1 C11 C16 145.3(4) . . . . ?
C5 C6 C7 C8 0.0(8) . . . . ?
C6 C5 C10 C9 0.8(7) . . . . ?
C6 C7 C8 C9 0.4(8) . . . . ?
C7 C8 C9 C10 -0.3(8) . . . . ?
C8 C9 C10 C5 -0.4(7) . . . . ?
C10 C5 C6 C7 -0.6(7) . . . . ?
C11 Si1 C1 C2 -4.9(5) . . . . ?
C11 Si1 C3 C4 -114.3(5) . . . . ?
C11 Si1 C5 C6 145.2(4) . . . . ?
C11 Si1 C5 C10 -36.9(4) . . . . ?
C11 C12 C13 C14 0.7(9) . . . . ?
C12 C11 C16 C15 0.2(7) . . . . ?
C12 C13 C14 C15 -0.2(8) . . . . ?
C13 C14 C15 C16 -0.2(8) . . . . ?
C14 C15 C16 C11 0.3(8) . . . . ?
C16 C11 C12 C13 -0.6(8) . . . . ?
C17 O1 C28 C27 -177.9(4) . . . . ?
C18 O2 C19 C20 178.8(4) . . . . ?
C19 O2 C18 C17 177.2(4) . . . . ?
C20 O3 C21 C22 179.1(4) . . . . ?
C21 O3 C20 C19 -179.9(4) . . . . ?
C22 O4 C23 C24 -177.9(4) . . . . ?
C23 O4 C22 C21 -178.2(4) . . . . ?
C24 O5 C25 C26 176.8(4) . . . . ?
C25 O5 C24 C23 175.4(4) . . . . ?
C26 O6 C27 C28 -176.5(5) . . . . ?
C27 O6 C26 C25 175.7(4) . . . . ?
C28 O1 C17 C18 -178.0(4) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.798
_oxdiff_exptl_absorpt_empirical_full_min 0.603
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_horst42
_database_code_depnum_ccdc_archive 'CCDC 1520266'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_audit_creation_date             2015-12-08
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H18 F6 Si3'
_chemical_formula_sum            'C16 H18 F6 Si3'
_chemical_formula_weight         408.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H18 F6 Si3'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   9.58517(10)
_cell_length_b                   15.67457(13)
_cell_length_c                   13.23279(17)
_cell_angle_alpha                90
_cell_angle_beta                 109.1776(12)
_cell_angle_gamma                90
_cell_volume                     1877.81(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38458
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.9650
_cell_measurement_theta_min      4.4910
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -1 -4 0.0551
-5 1 4 0.0551
0 1 1 0.1027
0 -1 -1 0.1027
-3 -5 3 0.0448
3 5 -3 0.0448
2 -1 5 0.1083
-2 1 -5 0.1083
-4 5 5 0.0708
4 -5 -5 0.0708

_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0011 -0.9847 -4.0033 0.2393 0.2176 -0.7723
-5.0011 0.9847 4.0033 -0.2393 -0.2176 0.7723
-0.0009 1.0049 0.9971 0.0922 0.0818 0.0982
0.0009 -1.0049 -0.9971 -0.0922 -0.0818 -0.0982
-2.9892 -5.0068 3.0130 -0.0094 -0.6470 0.3094
2.9892 5.0068 -3.0130 0.0094 0.6470 -0.3094
2.0083 -0.9624 4.9946 0.7960 -0.0297 0.0922
-2.0083 0.9624 -4.9946 -0.7960 0.0297 -0.0922
-4.0072 4.9967 4.9926 -0.0560 0.1921 0.8771
4.0072 -4.9967 -4.9926 0.0560 -0.1921 -0.8771

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0064
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.991
_diffrn_reflns_theta_min         4.525
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.9214
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -18.00   1.00    3.00    --  -38.50 -38.00-150.00   92
  2  ω    -64.00  30.00   1.00    3.00    --  -38.50  57.00 -30.00   94
  3  ω    -59.00  33.00   1.00    3.00    --  -38.50  38.00 -90.00   92
  4  ω   -116.00  -5.00   1.00    3.00    --  -38.50 -19.00-120.00  111
  5  ω     18.00 112.00   1.00    3.00    --   43.20  57.00  90.00   94
  6  ω      1.00  82.00   1.00    3.00    --   43.20 -99.00  30.00   81
  7  ω     13.00 115.00   1.00    3.00    --   43.20  77.00  90.00  102
  8  ω     57.00 127.00   1.00    3.00    --   43.20 178.00-120.00   70
  9  ω     13.00 115.00   1.00    3.00    --   43.20  77.00   0.00  102
 10  ω     13.00 115.00   1.00    3.00    --   43.20  77.00-180.00  102
 11  ω      9.00  35.00   1.00    3.00    --   43.20  86.00 -54.88   26
 12  ω     18.00 112.00   1.00    3.00    --   43.20  57.00 -30.00   94
 13  ω     13.00 115.00   1.00    3.00    --   43.20  77.00 -90.00  102
 14  ω     81.00 178.00   1.00    6.00    --  111.00  77.00  30.00   97
 15  ω     85.00 178.00   1.00    6.00    --  111.00  61.00  30.00   93
 16  ω     81.00 178.00   1.00    6.00    --  111.00  77.00  60.00   97
 17  ω     31.00 109.00   1.00    6.00    --  111.00 -94.00 -90.00   78
 18  ω     81.00 178.00   1.00    6.00    --  111.00  77.00-180.00   97
 19  ω     31.00 109.00   1.00    6.00    --  111.00 -94.00-180.00   78
 20  ω     82.00 178.00   1.00    6.00    --  111.00  74.00 -18.91   96
 21  ω     85.00 178.00   1.00    6.00    --  111.00  61.00-150.00   93
 22  ω     85.00 178.00   1.00    6.00    --  111.00  61.00  90.00   93
 23  ω     85.00 178.00   1.00    6.00    --  111.00  61.00-120.00   93
 24  ω     85.00 178.00   1.00    6.00    --  111.00  61.00 150.00   93
 25  ω     85.00 178.00   1.00    6.00    --  111.00  61.00 -30.00   93
 26  ω     85.00 178.00   1.00    6.00    --  111.00  61.00-180.00   93
 27  ω     85.00 178.00   1.00    6.00    --  111.00  61.00 -90.00   93
 28  ω     85.00 178.00   1.00    6.00    --  111.00  61.00 120.00   93
 29  ω     81.00 178.00   1.00    6.00    --  111.00  77.00 150.00   97
 30  ω     31.00 109.00   1.00    6.00    --  111.00 -94.00 -30.00   78
 31  ω     81.00 178.00   1.00    6.00    --  111.00  77.00  90.00   97
 32  ω     81.00 178.00   1.00    6.00    --  111.00  77.00-150.00   97
 33  ω     81.00 178.00   1.00    6.00    --  111.00  77.00-121.54   97
 34  ω     81.00 178.00   1.00    6.00    --  111.00  77.00   0.00   97
 35  ω     81.00 178.00   1.00    6.00    --  111.00  77.00 -90.00   97
 36  ω     81.00 178.00   1.00    6.00    --  111.00  77.00 -30.00   97
 37  ω     85.00 178.00   1.00    6.00    --  111.00  61.00 -60.00   93
 38  ω     81.00 178.00   1.00    6.00    --  111.00  77.00 -60.00   97
 39  ω     81.00 178.00   1.00    6.00    --  111.00  77.00 120.00   97
 40  ω     85.00 178.00   1.00    6.00    --  111.00  61.00  60.00   93
 41  ω     40.00 141.00   1.00    6.00    --  111.00 -77.00   0.00  101
 42  ω     83.00 178.00   1.00    6.00    --  111.00  69.00   0.32   95
 43  ω     41.00 122.00   1.00    6.00    --  111.00-125.00-180.00   81
 44  ω   -110.00 -18.00   1.00    3.00    --  -38.50 -38.00  60.00   92
 45  ω     23.00 114.00   1.00    3.00    --   43.20  38.00 120.00   91
 46  ω     13.00 106.00   1.00    3.00    --   43.20  77.00-150.00   93
 47  ω     23.00 114.00   1.00    3.00    --   43.20  38.00-120.00   91
 48  ω     18.00 112.00   1.00    3.00    --   43.20  57.00 -60.00   94
 49  ω     18.00 112.00   1.00    3.00    --   43.20  57.00 150.00   94
 50  ω    -28.00  64.00   1.00    3.00    --   43.20 -38.00  60.00   92
 51  ω     18.00 112.00   1.00    3.00    --   43.20  57.00 -90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1294613000
_diffrn_orient_matrix_UB_12      -0.0122469000
_diffrn_orient_matrix_UB_13      0.1049588000
_diffrn_orient_matrix_UB_21      0.0535633000
_diffrn_orient_matrix_UB_22      0.0912928000
_diffrn_orient_matrix_UB_23      -0.0099014000
_diffrn_orient_matrix_UB_31      -0.0965348000
_diffrn_orient_matrix_UB_32      0.0342754000
_diffrn_orient_matrix_UB_33      0.0638868000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3621
_reflns_number_total             3697
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+1.5148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0711
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Si1 Si 0.22962(4) 0.76310(2) 0.45720(3) 0.01351(9) Uani 1 1 d . . . . .
Si2 Si 0.58903(4) 0.94202(2) 0.64942(3) 0.01613(10) Uani 1 1 d . . . . .
Si3 Si 0.26700(6) 0.51481(3) 0.63705(4) 0.02941(12) Uani 1 1 d . . . . .
F1 F 0.49294(9) 1.02353(5) 0.60307(7) 0.02139(18) Uani 1 1 d . . . . .
F2 F 0.74436(9) 0.96020(6) 0.63823(7) 0.0259(2) Uani 1 1 d . . . . .
F3 F 0.61095(10) 0.94244(6) 0.77233(7) 0.0270(2) Uani 1 1 d . . . . .
F4 F 0.42935(16) 0.48507(8) 0.65859(15) 0.0741(5) Uani 1 1 d . . . . .
F5 F 0.22092(16) 0.48203(7) 0.73303(9) 0.0527(3) Uani 1 1 d . . . . .
F6 F 0.17367(17) 0.46194(7) 0.53864(9) 0.0546(3) Uani 1 1 d . . . . .
C1 C 0.33038(14) 0.84780(9) 0.55385(11) 0.0165(3) Uani 1 1 d . . . . .
H1A H 0.2945 0.9044 0.5229 0.020 Uiso 1 1 calc R U . . .
H1B H 0.3059 0.8418 0.6206 0.020 Uiso 1 1 calc R U . . .
C2 C 0.50032(14) 0.84487(9) 0.58206(11) 0.0169(3) Uani 1 1 d . . . . .
H2A H 0.5249 0.8370 0.5156 0.020 Uiso 1 1 calc R U . . .
H2B H 0.5397 0.7952 0.6290 0.020 Uiso 1 1 calc R U . . .
C3 C 0.28542(15) 0.65290(9) 0.51036(11) 0.0177(3) Uani 1 1 d . . . . .
H3A H 0.2384 0.6113 0.4529 0.021 Uiso 1 1 calc R U . . .
H3B H 0.3937 0.6474 0.5280 0.021 Uiso 1 1 calc R U . . .
C4 C 0.24466(18) 0.62858(9) 0.61081(12) 0.0233(3) Uani 1 1 d . . . . .
H4A H 0.1409 0.6450 0.5997 0.028 Uiso 1 1 calc R U . . .
H4B H 0.3088 0.6604 0.6735 0.028 Uiso 1 1 calc R U . . .
C5 C 0.02635(15) 0.78110(9) 0.42694(10) 0.0158(3) Uani 1 1 d . . . . .
C6 C -0.07700(15) 0.72044(9) 0.36951(11) 0.0176(3) Uani 1 1 d . . . . .
H6 H -0.0433 0.6679 0.3501 0.021 Uiso 1 1 calc R U . . .
C7 C -0.22782(15) 0.73580(9) 0.34044(11) 0.0195(3) Uani 1 1 d . . . . .
H7 H -0.2959 0.6938 0.3018 0.023 Uiso 1 1 calc R U . . .
C8 C -0.27950(15) 0.81227(10) 0.36761(11) 0.0197(3) Uani 1 1 d . . . . .
H8 H -0.3827 0.8229 0.3471 0.024 Uiso 1 1 calc R U . . .
C9 C -0.17966(16) 0.87303(9) 0.42485(12) 0.0212(3) Uani 1 1 d . . . . .
H9 H -0.2143 0.9254 0.4440 0.025 Uiso 1 1 calc R U . . .
C10 C -0.02863(15) 0.85741(9) 0.45426(11) 0.0197(3) Uani 1 1 d . . . . .
H10 H 0.0387 0.8994 0.4938 0.024 Uiso 1 1 calc R U . . .
C11 C 0.27025(14) 0.77524(9) 0.32832(10) 0.0161(3) Uani 1 1 d . . . . .
C12 C 0.21413(16) 0.84594(9) 0.26266(11) 0.0210(3) Uani 1 1 d . . . . .
H12 H 0.1557 0.8866 0.2840 0.025 Uiso 1 1 calc R U . . .
C13 C 0.24206(18) 0.85785(10) 0.16707(12) 0.0263(3) Uani 1 1 d . . . . .
H13 H 0.2046 0.9068 0.1245 0.032 Uiso 1 1 calc R U . . .
C14 C 0.32476(17) 0.79817(11) 0.13379(11) 0.0265(3) Uani 1 1 d . . . . .
H14 H 0.3436 0.8061 0.0683 0.032 Uiso 1 1 calc R U . . .
C15 C 0.37968(16) 0.72707(10) 0.19638(12) 0.0238(3) Uani 1 1 d . . . . .
H15 H 0.4351 0.6857 0.1733 0.029 Uiso 1 1 calc R U . . .
C16 C 0.35377(15) 0.71603(9) 0.29316(11) 0.0189(3) Uani 1 1 d . . . . .
H16 H 0.3934 0.6675 0.3360 0.023 Uiso 1 1 calc R 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
Si1 C1 1.8760(14) . ?
Si1 C3 1.8756(14) . ?
Si1 C5 1.8771(14) . ?
Si1 C11 1.8796(14) . ?
Si2 F1 1.5766(8) . ?
Si2 F2 1.5700(9) . ?
Si2 F3 1.5699(9) . ?
Si2 C2 1.8272(14) . ?
Si3 F4 1.5585(14) . ?
Si3 F5 1.5623(11) . ?
Si3 F6 1.5548(12) . ?
Si3 C4 1.8159(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5477(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5511(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.4030(19) . ?
C5 C10 1.402(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(2) . ?
C11 C16 1.401(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(2) . ?
C16 H16 0.9500 . ?

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
C1 Si1 C5 107.75(6) . . ?
C1 Si1 C11 109.47(6) . . ?
C3 Si1 C1 112.12(6) . . ?
C3 Si1 C5 111.50(6) . . ?
C3 Si1 C11 108.36(6) . . ?
C5 Si1 C11 107.53(6) . . ?
F1 Si2 C2 111.52(5) . . ?
F2 Si2 F1 105.49(5) . . ?
F2 Si2 F3 106.78(5) . . ?
F2 Si2 C2 114.14(6) . . ?
F3 Si2 F1 105.18(5) . . ?
F3 Si2 C2 113.04(6) . . ?
F4 Si3 F5 106.55(8) . . ?
F4 Si3 C4 112.13(8) . . ?
F5 Si3 C4 115.55(7) . . ?
F6 Si3 F4 105.01(9) . . ?
F6 Si3 F5 105.48(7) . . ?
F6 Si3 C4 111.35(7) . . ?
Si1 C1 H1A 108.7 . . ?
Si1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 Si1 114.13(9) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
Si2 C2 H2A 109.2 . . ?
Si2 C2 H2B 109.2 . . ?
C1 C2 Si2 112.16(9) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
Si1 C3 H3A 108.5 . . ?
Si1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 Si1 115.26(10) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
Si3 C4 H4A 109.4 . . ?
Si3 C4 H4B 109.4 . . ?
C3 C4 Si3 110.98(10) . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 Si1 120.83(10) . . ?
C10 C5 Si1 121.67(10) . . ?
C10 C5 C6 117.37(12) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.19(13) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.34(13) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.58(13) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.00(13) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.2 . . ?
C9 C10 C5 121.51(13) . . ?
C9 C10 H10 119.2 . . ?
C12 C11 Si1 119.38(11) . . ?
C16 C11 Si1 123.06(11) . . ?
C16 C11 C12 117.55(13) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.41(14) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.96(14) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.80(14) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.14(14) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.12(14) . . ?
C15 C16 H16 119.4 . . ?

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
Si1 C1 C2 Si2 166.26(7) . . . . ?
Si1 C3 C4 Si3 167.55(8) . . . . ?
Si1 C5 C6 C7 -175.55(11) . . . . ?
Si1 C5 C10 C9 175.26(11) . . . . ?
Si1 C11 C12 C13 179.58(11) . . . . ?
Si1 C11 C16 C15 179.22(10) . . . . ?
F1 Si2 C2 C1 -36.76(11) . . . . ?
F2 Si2 C2 C1 -156.19(9) . . . . ?
F3 Si2 C2 C1 81.51(10) . . . . ?
F4 Si3 C4 C3 60.79(13) . . . . ?
F5 Si3 C4 C3 -176.85(10) . . . . ?
F6 Si3 C4 C3 -56.54(13) . . . . ?
C1 Si1 C3 C4 65.10(12) . . . . ?
C1 Si1 C5 C6 -170.41(11) . . . . ?
C1 Si1 C5 C10 13.86(13) . . . . ?
C1 Si1 C11 C12 -69.06(12) . . . . ?
C1 Si1 C11 C16 111.61(12) . . . . ?
C3 Si1 C1 C2 60.25(11) . . . . ?
C3 Si1 C5 C6 -46.97(12) . . . . ?
C3 Si1 C5 C10 137.30(11) . . . . ?
C3 Si1 C11 C12 168.38(11) . . . . ?
C3 Si1 C11 C16 -10.95(13) . . . . ?
C5 Si1 C1 C2 -176.69(9) . . . . ?
C5 Si1 C3 C4 -55.83(12) . . . . ?
C5 Si1 C11 C12 47.73(12) . . . . ?
C5 Si1 C11 C16 -131.60(11) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C6 C5 C10 C9 -0.6(2) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C8 C9 C10 C5 0.3(2) . . . . ?
C10 C5 C6 C7 0.4(2) . . . . ?
C11 Si1 C1 C2 -60.04(11) . . . . ?
C11 Si1 C3 C4 -173.98(10) . . . . ?
C11 Si1 C5 C6 71.68(12) . . . . ?
C11 Si1 C5 C10 -104.05(12) . . . . ?
C11 C12 C13 C14 1.3(2) . . . . ?
C12 C11 C16 C15 -0.1(2) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C14 C15 C16 C11 1.1(2) . . . . ?
C16 C11 C12 C13 -1.0(2) . . . . ?

_olex2_date_sample_data_collection 2015-12-07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.302
_oxdiff_exptl_absorpt_empirical_full_min 0.771
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_horst21
_database_code_depnum_ccdc_archive 'CCDC 1520262'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_audit_creation_date             2014-05-05
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H12 Si'
_chemical_formula_sum            'C16 H12 Si'
_chemical_formula_weight         232.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 Si2'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.06686(12)
_cell_length_b                   7.54672(9)
_cell_length_c                   19.5187(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.1855(13)
_cell_angle_gamma                90
_cell_volume                     1310.19(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43071
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.5710
_cell_measurement_theta_min      2.8060
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.3211
_exptl_crystal_size_mid          0.2217
_exptl_crystal_size_min          0.1451
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73396
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.020
_diffrn_reflns_theta_min         4.182
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9766
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00  -27.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7672  130.0000  142.9169 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -90.00  -38.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7672  153.0000 -143.5500 52

#__ type_ start__ end____ width___ exp.time_
  3 omega  -71.00  -23.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7672  125.0000   14.0144 48

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   43.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3922  -57.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   43.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3922  -57.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  101.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3922  178.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   -8.00   86.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3922   57.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  8 omega  -54.00   48.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3922  -77.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega   -8.00   86.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3922   57.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega  -13.00   89.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3922   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
 11 omega  -71.00  -23.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7672  125.0000  -23.7215 48

#__ type_ start__ end____ width___ exp.time_
 12 omega  -90.00  -38.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7672  153.0000   85.0506 52

#__ type_ start__ end____ width___ exp.time_
 13 omega  -90.00  -38.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7672  153.0000  -75.8600 52

#__ type_ start__ end____ width___ exp.time_
 14 omega  -75.00  -27.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7672  131.0000  175.8677 48

#__ type_ start__ end____ width___ exp.time_
 15 omega  -94.00   17.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7672  -19.0000  -60.0000 111

#__ type_ start__ end____ width___ exp.time_
 16 omega   35.00  101.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3922  178.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
 17 omega   -8.00   86.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3922   57.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
 18 omega   -3.00   89.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3922   37.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
 19 omega  -37.00   54.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7672   37.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 20 omega  -47.00   55.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7672   77.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 21 omega  -68.00  103.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3922    0.0000 -180.0000 171

#__ type_ start__ end____ width___ exp.time_
 22 omega  -68.00   51.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3922    0.0000 -150.0000 119

#__ type_ start__ end____ width___ exp.time_
 23 omega  -20.00   56.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3922  -99.0000 -150.0000 76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0612491000
_diffrn_orient_matrix_UB_12      0.0128070000
_diffrn_orient_matrix_UB_13      0.0172186000
_diffrn_orient_matrix_UB_21      0.0286178000
_diffrn_orient_matrix_UB_22      -0.0674458000
_diffrn_orient_matrix_UB_23      0.0242758000
_diffrn_orient_matrix_UB_31      0.0422850000
_diffrn_orient_matrix_UB_32      0.0641863000
_diffrn_orient_matrix_UB_33      0.0220610000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3646
_reflns_number_total             3827
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+0.6159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Si1 Si 0.23464(3) 0.87327(3) 0.38942(2) 0.01312(8) Uani 1 1 d . . . . .
C1 C 0.07239(12) 0.82032(14) 0.32135(5) 0.01976(19) Uani 1 1 d . . . . .
C2 C -0.03304(13) 0.77919(18) 0.27763(6) 0.0292(2) Uani 1 1 d . . . . .
H2 H -0.1153 0.7471 0.2435 0.035 Uiso 1 1 calc R U . . .
C3 C 0.29068(11) 1.10379(13) 0.37831(5) 0.01586(18) Uani 1 1 d . . . . .
C4 C 0.33823(12) 1.24973(14) 0.37240(6) 0.0210(2) Uani 1 1 d . . . . .
H4 H 0.3752 1.3632 0.3678 0.025 Uiso 1 1 calc R U . . .
C5 C 0.39630(11) 0.73502(12) 0.37509(5) 0.01491(17) Uani 1 1 d . . . . .
C6 C 0.50514(11) 0.67148(13) 0.43040(5) 0.01790(19) Uani 1 1 d . . . . .
H6 H 0.4927 0.6887 0.4761 0.021 Uiso 1 1 calc R U . . .
C7 C 0.63216(12) 0.58266(15) 0.41786(6) 0.0230(2) Uani 1 1 d . . . . .
H7 H 0.7037 0.5409 0.4551 0.028 Uiso 1 1 calc R U . . .
C8 C 0.65172(13) 0.55670(15) 0.34985(7) 0.0257(2) Uani 1 1 d . . . . .
H8 H 0.7373 0.4993 0.3415 0.031 Uiso 1 1 calc R U . . .
C9 C 0.54395(14) 0.61615(15) 0.29421(6) 0.0253(2) Uani 1 1 d . . . . .
H9 H 0.5565 0.5971 0.2486 0.030 Uiso 1 1 calc R U . . .
C10 C 0.41705(12) 0.70431(14) 0.30673(5) 0.0202(2) Uani 1 1 d . . . . .
H10 H 0.3449 0.7434 0.2692 0.024 Uiso 1 1 calc R U . . .
C11 C 0.18761(11) 0.84835(13) 0.47712(5) 0.01487(17) Uani 1 1 d . . . . .
C12 C 0.27787(12) 0.92937(14) 0.53495(5) 0.0202(2) Uani 1 1 d . . . . .
H12 H 0.3630 0.9919 0.5292 0.024 Uiso 1 1 calc R U . . .
C13 C 0.24205(14) 0.91775(16) 0.60093(6) 0.0244(2) Uani 1 1 d . . . . .
H13 H 0.3026 0.9729 0.6389 0.029 Uiso 1 1 calc R U . . .
C14 C 0.11590(14) 0.82381(16) 0.60997(6) 0.0249(2) Uani 1 1 d . . . . .
H14 H 0.0915 0.8164 0.6540 0.030 Uiso 1 1 calc R U . . .
C15 C 0.02606(13) 0.74093(15) 0.55357(6) 0.0244(2) Uani 1 1 d . . . . .
H15 H -0.0578 0.6767 0.5600 0.029 Uiso 1 1 calc R U . . .
C16 C 0.06098(11) 0.75354(14) 0.48729(6) 0.01924(19) Uani 1 1 d . . . . .
H16 H -0.0003 0.6985 0.4495 0.023 Uiso 1 1 calc R 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
Si1 C1 1.8250(11) . ?
Si1 C3 1.8370(10) . ?
Si1 C5 1.8639(10) . ?
Si1 C11 1.8522(10) . ?
C1 C2 1.1923(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.1964(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.3986(13) . ?
C5 C10 1.4023(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.3946(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.3868(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.3870(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.3911(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.3998(14) . ?
C11 C16 1.3993(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.3905(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.3858(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.3851(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.3935(15) . ?
C16 H16 0.9300 . ?

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
C1 Si1 C3 108.89(5) . . ?
C1 Si1 C5 108.33(5) . . ?
C1 Si1 C11 110.68(5) . . ?
C3 Si1 C5 105.59(4) . . ?
C3 Si1 C11 108.89(4) . . ?
C11 Si1 C5 114.24(4) . . ?
C2 C1 Si1 177.53(11) . . ?
C1 C2 H2 180.0 . . ?
C4 C3 Si1 175.04(9) . . ?
C3 C4 H4 180.0 . . ?
C6 C5 Si1 122.26(7) . . ?
C6 C5 C10 118.23(9) . . ?
C10 C5 Si1 119.33(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.82(10) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.94(10) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.15(10) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.88(10) . . ?
C10 C9 H9 120.1 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 120.95(10) . . ?
C9 C10 H10 119.5 . . ?
C12 C11 Si1 119.84(7) . . ?
C16 C11 Si1 121.69(7) . . ?
C16 C11 C12 118.45(9) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.94(10) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.80(10) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.16(10) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.16(10) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.47(10) . . ?
C15 C16 H16 119.8 . . ?

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
Si1 C5 C6 C7 -173.90(8) . . . . ?
Si1 C5 C10 C9 173.87(8) . . . . ?
Si1 C11 C12 C13 177.77(8) . . . . ?
Si1 C11 C16 C15 -178.26(8) . . . . ?
C1 Si1 C5 C6 -146.25(8) . . . . ?
C1 Si1 C5 C10 38.81(9) . . . . ?
C1 Si1 C11 C12 -161.50(8) . . . . ?
C1 Si1 C11 C16 16.87(10) . . . . ?
C3 Si1 C5 C6 97.23(9) . . . . ?
C3 Si1 C5 C10 -77.72(9) . . . . ?
C3 Si1 C11 C12 -41.84(9) . . . . ?
C3 Si1 C11 C16 136.53(8) . . . . ?
C5 Si1 C11 C12 75.91(9) . . . . ?
C5 Si1 C11 C16 -105.72(9) . . . . ?
C5 C6 C7 C8 0.09(16) . . . . ?
C6 C5 C10 C9 -1.28(15) . . . . ?
C6 C7 C8 C9 -1.12(17) . . . . ?
C7 C8 C9 C10 0.95(18) . . . . ?
C8 C9 C10 C5 0.27(17) . . . . ?
C10 C5 C6 C7 1.09(15) . . . . ?
C11 Si1 C5 C6 -22.40(10) . . . . ?
C11 Si1 C5 C10 162.66(8) . . . . ?
C11 C12 C13 C14 0.43(17) . . . . ?
C12 C11 C16 C15 0.13(15) . . . . ?
C12 C13 C14 C15 0.32(17) . . . . ?
C13 C14 C15 C16 -0.84(17) . . . . ?
C14 C15 C16 C11 0.61(16) . . . . ?
C16 C11 C12 C13 -0.65(15) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11 5 -5 0.1241 11.3360 4.9146 -5.2064 -0.7210 -0.1334 0.6799
-4 5 24 0.0800 -4.1425 4.8827 24.0628 0.7306 0.1363 0.6691
-12 -2 15 0.1493 -11.5959 -2.1844 14.7585 0.9364 0.1738 -0.3050
-2 -7 -19 0.0757 -1.8838 -6.9103 -19.3538 -0.3064 -0.0577 -0.9502
7 0 19 0.0800 7.3656 0.2029 18.9810 -0.1217 0.6579 0.7432
5 8 13 0.0985 5.0931 7.7137 13.0451 0.0115 -0.0578 0.9983
-3 10 -7 0.1017 -2.8339 9.8066 -7.4070 0.1716 -0.9223 0.3462
-6 6 -15 0.1067 -5.9609 6.2207 -15.4284 0.1791 -0.9647 -0.1931
-5 -8 -12 0.0976 -4.6240 -8.3068 -11.8297 -0.0269 0.1408 -0.9897
3 -10 8 0.1166 2.9597 -9.7282 7.7304 -0.1728 0.9285 -0.3287
5 -7 14 0.1116 5.2922 -7.3740 13.7171 -0.1824 0.9818 0.0531
0 -1 -27 0.0791 -0.0271 -1.0035 -26.9547 -0.4753 -0.5874 -0.6602
1 -7 -20 0.0793 0.9664 -7.0013 -19.9534 -0.4924 0.0155 -0.8487
2 -10 -8 0.0870 1.9708 -9.9993 -7.9676 -0.3860 0.5374 -0.7343
9 0 14 0.0927 9.0092 -0.0026 13.9540 -0.3116 0.5967 0.6886
0 0 27 0.0587 0.0250 0.0038 26.9572 0.4627 0.6549 0.5960

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?

_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.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_horst63
_database_code_depnum_ccdc_archive 'CCDC 1520269'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_audit_creation_date             2016-09-30
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H14 F8 Si3, 2(C18 H36 K N2 O6)'
_chemical_formula_sum            'C52 H86 F8 K2 N4 O12 Si3'
_chemical_formula_weight         1273.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H86 F8 K2 N4 O12 Si3'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.25235(13)
_cell_length_b                   14.6618(2)
_cell_length_c                   20.6823(2)
_cell_angle_alpha                102.4812(10)
_cell_angle_beta                 98.9460(9)
_cell_angle_gamma                105.1347(11)
_cell_volume                     3133.60(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    72648
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      30.0410
_cell_measurement_theta_min      1.9220
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1348
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 5 3 0.0528
0 -3 5 0.0695
5 1 -5 0.0745
-5 -1 -3 0.0706
2 1 -5 0.0710
2 -2 -5 0.1033

_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.187
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.9989 4.9845 2.9944 0.2692 0.0126 0.1420
0.0009 -2.9948 4.9968 -0.1267 -0.0069 0.1598
4.9932 1.0105 -4.9889 -0.0273 -0.2608 -0.2386
-4.9921 -1.0109 -3.0069 0.0133 0.3952 -0.0160
1.9974 1.0030 -4.9939 0.0109 -0.0693 -0.1910
1.9990 -1.9920 -4.9944 -0.1245 0.0077 -0.1904

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            183781
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.080
_diffrn_reflns_theta_min         1.572
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  95.00   1.00   25.00    --   25.97  57.00 150.00   89
  2  ω      6.00  95.00   1.00   25.00    --   25.97  57.00 -30.00   89
  3  ω    -43.00  47.00   1.00   25.00    --   25.97 -57.00   0.00   90
  4  ω      6.00  95.00   1.00   25.00    --   25.97  57.00  60.00   89
  5  ω      6.00  95.00   1.00   25.00    --   25.97  57.00-120.00   89
  6  ω    -43.00  47.00   1.00   25.00    --   25.97 -57.00  90.00   90
  7  ω    -44.00  56.00   1.00   25.00    --   25.97 -77.00 -60.00  100
  8  ω    -43.00  47.00   1.00   25.00    --   25.97 -57.00-180.00   90
  9  ω    -20.00  68.00   1.00   25.00    --   25.97 -99.00  30.00   88
 10  ω    -20.00  68.00   1.00   25.00    --   25.97 -99.00-150.00   88
 11  ω    -36.00  -7.00   1.00   25.00    --   25.97 133.00 -99.46   29
 12  ω    -45.00  45.00   1.00   25.00    --  -23.50  57.00   0.00   90
 13  ω    -92.00  -2.00   1.00   25.00    --  -23.50 -57.00 -90.00   90
 14  ω    -94.00   7.00   1.00   25.00    --  -23.50 -77.00  90.00  101
 15  ω    -46.00  51.00   1.00   25.00    --   25.97 -38.00-120.00   97
 16  ω     -4.00  96.00   1.00   25.00    --   25.97  77.00-180.00  100
 17  ω      0.00  98.00   1.00   25.00    --   25.97  38.00-120.00   98
 18  ω      6.00  95.00   1.00   25.00    --   25.97  57.00   0.00   89
 19  ω    -20.00  68.00   1.00   25.00    --   25.97 -99.00-120.00   88
 20  ω      7.00  88.00   1.00   25.00    --   25.97-133.00-167.82   81
 21  ω    -47.00  99.00   1.00   25.00    --   25.97   0.00-150.00  146
 22  ω    -47.00  99.00   1.00   25.00    --   25.97   0.00-120.00  146
 23  ω    -47.00  99.00   1.00   25.00    --   25.97   0.00 -90.00  146
 24  ω    -47.00  65.00   1.00   25.00    --   25.97   0.00 -60.00  112
 25  ω    -47.00  99.00   1.00   25.00    --   25.97   0.00-180.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0128709000
_diffrn_orient_matrix_UB_12      0.0452128000
_diffrn_orient_matrix_UB_13      0.0017514000
_diffrn_orient_matrix_UB_21      -0.0638118000
_diffrn_orient_matrix_UB_22      -0.0257607000
_diffrn_orient_matrix_UB_23      -0.0168128000
_diffrn_orient_matrix_UB_31      -0.0159265000
_diffrn_orient_matrix_UB_32      -0.0002287000
_diffrn_orient_matrix_UB_33      0.0318393000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16083
_reflns_number_total             18403
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         18403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+2.0536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          
;
 Disorder of F(5), F(6), F(7) and F(8) over two sites (54:46).
 Disorder of C(1) to C(6) over two sites (67:37).
 Disorder of the second cation excluding K(2), O(11) and O(12)
 over two sites (75:25).
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Si1 Si 0.69741(4) 0.43890(3) 0.82529(2) 0.02408(8) Uani 1 1 d . . . . .
Si2 Si 0.60440(4) 0.14848(3) 0.65436(2) 0.02406(8) Uani 1 1 d . . . . .
Si3 Si 0.48030(3) 0.65173(3) 0.76963(2) 0.02768(8) Uani 1 1 d . . . . .
F1 F 0.74710(8) 0.12924(6) 0.65916(4) 0.03049(18) Uani 1 1 d . . . . .
F2 F 0.55252(9) 0.04841(6) 0.67652(5) 0.0360(2) Uani 1 1 d . . . . .
F3 F 0.46115(7) 0.16355(6) 0.64875(4) 0.03014(17) Uani 1 1 d . . . . .
F4 F 0.59077(9) 0.13711(7) 0.57382(4) 0.03354(19) Uani 1 1 d . . . . .
F5A F 0.3289(3) 0.58829(19) 0.76503(17) 0.0345(4) Uani 0.5398(10) 1 d . . P A 1
F6A F 0.62648(16) 0.72616(14) 0.78499(12) 0.0472(4) Uani 0.5398(10) 1 d . . P A
1
F7A F 0.4465(2) 0.66134(19) 0.69908(10) 0.0472(4) Uani 0.5398(10) 1 d . . P A 1
F8A F 0.45923(17) 0.73689(13) 0.83584(8) 0.0383(3) Uani 0.5398(10) 1 d . . P A
1
F5B F 0.4546(2) 0.6129(2) 0.67725(12) 0.0472(4) Uani 0.4602(10) 1 d . . P A 2
F6B F 0.4953(2) 0.68536(15) 0.84598(10) 0.0383(3) Uani 0.4602(10) 1 d . . P A 2
F7B F 0.55122(19) 0.75845(16) 0.76209(14) 0.0472(4) Uani 0.4602(10) 1 d . . P A
2
F8B F 0.3290(3) 0.6189(2) 0.7539(2) 0.0345(4) Uani 0.4602(10) 1 d . . P A 2
C1A C 0.6507(4) 0.3866(4) 0.8988(2) 0.0199(7) Uani 0.668(13) 1 d . . P A 1
C2A C 0.6252(4) 0.4439(3) 0.9562(3) 0.0299(9) Uani 0.668(13) 1 d . . P A 1
H2A H 0.6290 0.5086 0.9581 0.036 Uiso 0.668(13) 1 calc R . P A 1
C3A C 0.5942(4) 0.4063(4) 1.0102(2) 0.0337(11) Uani 0.668(13) 1 d . . P A 1
H3A H 0.5768 0.4457 1.0469 0.040 Uiso 0.668(13) 1 calc R . P A 1
C4A C 0.5895(4) 0.3118(4) 1.0091(2) 0.0343(9) Uani 0.668(13) 1 d . . P A 1
H4A H 0.5672 0.2858 1.0443 0.041 Uiso 0.668(13) 1 calc R . P A 1
C5A C 0.6187(4) 0.2552(3) 0.95399(19) 0.0327(8) Uani 0.668(13) 1 d . . P A 1
H5A H 0.6167 0.1910 0.9527 0.039 Uiso 0.668(13) 1 calc R . P A 1
C6A C 0.6511(4) 0.2936(3) 0.9007(2) 0.0257(7) Uani 0.668(13) 1 d . . P A 1
H6A H 0.6736 0.2551 0.8655 0.031 Uiso 0.668(13) 1 calc R . P A 1
C1B C 0.6599(10) 0.4139(6) 0.9021(6) 0.0199(7) Uani 0.332(13) 1 d . . P A 2
C2B C 0.6396(12) 0.4776(10) 0.9544(5) 0.037(2) Uani 0.332(13) 1 d . . P A 2
H2B H 0.6513 0.5424 0.9534 0.045 Uiso 0.332(13) 1 calc R . P A 2
C3B C 0.6023(11) 0.4484(13) 1.0085(5) 0.049(3) Uani 0.332(13) 1 d . . P A 2
H3B H 0.5934 0.4941 1.0449 0.058 Uiso 0.332(13) 1 calc R . P A 2
C4B C 0.5781(8) 0.3528(13) 1.0094(4) 0.047(3) Uani 0.332(13) 1 d . . P A 2
H4B H 0.5533 0.3350 1.0469 0.057 Uiso 0.332(13) 1 calc R . P A 2
C5B C 0.5883(10) 0.2838(10) 0.9590(5) 0.054(3) Uani 0.332(13) 1 d . . P A 2
H5B H 0.5712 0.2188 0.9603 0.065 Uiso 0.332(13) 1 calc R . P A 2
C6B C 0.6265(12) 0.3147(10) 0.9035(5) 0.044(2) Uani 0.332(13) 1 d . . P A 2
H6B H 0.6299 0.2677 0.8661 0.052 Uiso 0.332(13) 1 calc R . P A 2
C7 C 0.87405(13) 0.48168(9) 0.83954(6) 0.0230(2) Uani 1 1 d . . . . .
C8 C 0.93331(13) 0.48714(10) 0.78516(7) 0.0261(3) Uani 1 1 d . . . . .
H8 H 0.8840 0.4661 0.7411 0.031 Uiso 1 1 calc R . . . .
C9 C 1.06362(14) 0.52306(10) 0.79528(7) 0.0274(3) Uani 1 1 d . . . . .
H9 H 1.1007 0.5257 0.7583 0.033 Uiso 1 1 calc R . . . .
C10 C 1.13877(13) 0.55515(10) 0.86076(7) 0.0275(3) Uani 1 1 d . . . . .
H10 H 1.2261 0.5794 0.8677 0.033 Uiso 1 1 calc R . . . .
C11 C 1.08255(13) 0.55077(11) 0.91578(7) 0.0284(3) Uani 1 1 d . . . . .
H11 H 1.1324 0.5724 0.9597 0.034 Uiso 1 1 calc R . . . .
C12 C 0.95194(13) 0.51418(10) 0.90526(7) 0.0258(3) Uani 1 1 d . . . . .
H12 H 0.9154 0.5112 0.9424 0.031 Uiso 1 1 calc R . . . .
C13 C 0.62563(12) 0.33247(9) 0.74897(6) 0.0226(2) Uani 1 1 d . . . . .
H13 H 0.5417 0.3218 0.7285 0.027 Uiso 1 1 calc R . . . .
C14 C 0.68218(12) 0.26987(10) 0.72058(7) 0.0242(2) Uani 1 1 d . . . . .
H14 H 0.7696 0.2880 0.7350 0.029 Uiso 1 1 calc R . . . .
C15A C 0.6174(3) 0.5375(2) 0.82548(16) 0.0255(6) Uani 0.5398(10) 1 d . . P A 1
H15A H 0.6146 0.5751 0.8673 0.031 Uiso 0.5398(10) 1 calc R . P A 1
C16A C 0.5664(3) 0.55613(19) 0.77125(16) 0.0260(5) Uani 0.5398(10) 1 d . . P A
1
H16A H 0.5723 0.5198 0.7297 0.031 Uiso 0.5398(10) 1 calc R . P A 1
C15B C 0.6525(3) 0.5463(3) 0.80538(19) 0.0218(6) Uani 0.4602(10) 1 d . . P A 2
H15B H 0.7149 0.5975 0.7993 0.026 Uiso 0.4602(10) 1 calc R . P A 2
C16B C 0.5347(3) 0.5525(2) 0.79951(17) 0.0216(5) Uani 0.4602(10) 1 d . . P A 2
H16B H 0.4754 0.5048 0.8109 0.026 Uiso 0.4602(10) 1 calc R . P A 2
K1 K 0.07965(2) 0.25209(2) 0.46522(2) 0.01849(5) Uani 1 1 d . . . . .
O1 O 0.16309(9) 0.09093(7) 0.41751(5) 0.02417(18) Uani 1 1 d . . . . .
O2 O -0.09314(9) 0.06081(6) 0.42094(5) 0.02335(18) Uani 1 1 d . . . . .
O3 O 0.22888(9) 0.39830(8) 0.41606(5) 0.0301(2) Uani 1 1 d . . . . .
O4 O -0.03651(9) 0.34946(7) 0.37893(5) 0.02439(18) Uani 1 1 d . . . . .
O5 O 0.23666(9) 0.31654(7) 0.59691(5) 0.0273(2) Uani 1 1 d . . . . .
O6 O -0.01580(8) 0.32298(7) 0.57917(4) 0.02152(17) Uani 1 1 d . . . . .
N1 N 0.35929(10) 0.28228(9) 0.48093(6) 0.0273(2) Uani 1 1 d . . . . .
N2 N -0.19827(10) 0.22540(8) 0.44659(5) 0.0206(2) Uani 1 1 d . . . . .
C17 C 0.37633(13) 0.19403(11) 0.43855(9) 0.0337(3) Uani 1 1 d . . . . .
H17A H 0.4636 0.1955 0.4516 0.040 Uiso 1 1 calc R . . . .
H17B H 0.3602 0.1958 0.3915 0.040 Uiso 1 1 calc R . . . .
C18 C 0.29166(14) 0.09916(11) 0.44418(9) 0.0340(3) Uani 1 1 d . . . . .
H18A H 0.3134 0.0443 0.4189 0.041 Uiso 1 1 calc R . . . .
H18B H 0.3030 0.0979 0.4914 0.041 Uiso 1 1 calc R . . . .
C19 C 0.08102(14) -0.00247(10) 0.41559(8) 0.0309(3) Uani 1 1 d . . . . .
H19A H 0.0835 -0.0089 0.4614 0.037 Uiso 1 1 calc R . . . .
H19B H 0.1085 -0.0542 0.3906 0.037 Uiso 1 1 calc R . . . .
C20 C -0.05075(14) -0.01170(10) 0.38179(8) 0.0299(3) Uani 1 1 d . . . . .
H20A H -0.0526 -0.0031 0.3365 0.036 Uiso 1 1 calc R . . . .
H20B H -0.1063 -0.0766 0.3778 0.036 Uiso 1 1 calc R . . . .
C21 C -0.22077(12) 0.05088(10) 0.39153(7) 0.0263(3) Uani 1 1 d . . . . .
H21A H -0.2735 -0.0158 0.3850 0.032 Uiso 1 1 calc R . . . .
H21B H -0.2258 0.0644 0.3475 0.032 Uiso 1 1 calc R . . . .
C22 C -0.26744(12) 0.12152(9) 0.43765(7) 0.0242(2) Uani 1 1 d . . . . .
H22A H -0.3563 0.1102 0.4191 0.029 Uiso 1 1 calc R . . . .
H22B H -0.2599 0.1082 0.4818 0.029 Uiso 1 1 calc R . . . .
C23 C 0.41961(13) 0.36915(12) 0.45970(9) 0.0374(3) Uani 1 1 d . . . . .
H23A H 0.4996 0.3644 0.4497 0.045 Uiso 1 1 calc R . . . .
H23B H 0.4376 0.4270 0.4972 0.045 Uiso 1 1 calc R . . . .
C24 C 0.34108(13) 0.38202(12) 0.39843(9) 0.0363(3) Uani 1 1 d . . . . .
H24A H 0.3882 0.4375 0.3849 0.044 Uiso 1 1 calc R . . . .
H24B H 0.3193 0.3238 0.3607 0.044 Uiso 1 1 calc R . . . .
C25 C 0.16705(13) 0.43702(10) 0.36837(7) 0.0277(3) Uani 1 1 d . . . . .
H25A H 0.1507 0.3944 0.3229 0.033 Uiso 1 1 calc R . . . .
H25B H 0.2205 0.5013 0.3695 0.033 Uiso 1 1 calc R . . . .
C26 C 0.04524(14) 0.44466(10) 0.38576(7) 0.0276(3) Uani 1 1 d . . . . .
H26A H 0.0614 0.4846 0.4321 0.033 Uiso 1 1 calc R . . . .
H26B H 0.0055 0.4759 0.3557 0.033 Uiso 1 1 calc R . . . .
C27 C -0.16102(13) 0.35333(12) 0.38271(8) 0.0323(3) Uani 1 1 d . . . . .
H27A H -0.1984 0.3702 0.3432 0.039 Uiso 1 1 calc R . . . .
H27B H -0.1569 0.4035 0.4229 0.039 Uiso 1 1 calc R . . . .
C28 C -0.24153(12) 0.25501(12) 0.38562(7) 0.0302(3) Uani 1 1 d . . . . .
H28A H -0.3274 0.2569 0.3840 0.036 Uiso 1 1 calc R . . . .
H28B H -0.2429 0.2055 0.3457 0.036 Uiso 1 1 calc R . . . .
C29 C 0.41557(13) 0.29613(12) 0.55284(8) 0.0328(3) Uani 1 1 d . . . . .
H29A H 0.5065 0.3235 0.5607 0.039 Uiso 1 1 calc R . . . .
H29B H 0.3980 0.2326 0.5624 0.039 Uiso 1 1 calc R . . . .
C30 C 0.36746(13) 0.36244(12) 0.60150(8) 0.0340(3) Uani 1 1 d . . . . .
H30A H 0.4150 0.3751 0.6475 0.041 Uiso 1 1 calc R . . . .
H30B H 0.3786 0.4246 0.5904 0.041 Uiso 1 1 calc R . . . .
C31 C 0.19172(13) 0.37023(10) 0.64839(7) 0.0286(3) Uani 1 1 d . . . . .
H31A H 0.2023 0.4362 0.6438 0.034 Uiso 1 1 calc R . . . .
H31B H 0.2395 0.3748 0.6929 0.034 Uiso 1 1 calc R . . . .
C32 C 0.05474(14) 0.31836(10) 0.64121(7) 0.0268(3) Uani 1 1 d . . . . .
H32A H 0.0433 0.2504 0.6411 0.032 Uiso 1 1 calc R . . . .
H32B H 0.0251 0.3492 0.6792 0.032 Uiso 1 1 calc R . . . .
C33 C -0.14816(12) 0.28022(10) 0.57303(7) 0.0236(2) Uani 1 1 d . . . . .
H33A H -0.1746 0.3149 0.6110 0.028 Uiso 1 1 calc R . . . .
H33B H -0.1655 0.2122 0.5739 0.028 Uiso 1 1 calc R . . . .
C34 C -0.22080(12) 0.28615(10) 0.50718(7) 0.0238(2) Uani 1 1 d . . . . .
H34A H -0.3104 0.2656 0.5064 0.029 Uiso 1 1 calc R . . . .
H34B H -0.1975 0.3539 0.5054 0.029 Uiso 1 1 calc R . . . .
K2 K 0.86606(3) 0.95351(2) 0.12870(2) 0.02365(6) Uani 1 1 d . . . . .
O7A O 0.70974(13) 1.03340(9) 0.20110(7) 0.0281(3) Uani 0.7539(10) 1 d . . P B 1
O8A O 0.68640(13) 0.82858(9) 0.17222(6) 0.0286(3) Uani 0.7539(10) 1 d . . P B 1
O9A O 1.09422(13) 1.11273(9) 0.19327(6) 0.0255(3) Uani 0.7539(10) 1 d . . P B 1
O10A O 1.07961(13) 0.92336(10) 0.20454(7) 0.0300(3) Uani 0.7539(10) 1 d . . P B
1
O11 O 0.78065(14) 0.99992(8) 0.00758(5) 0.0411(3) Uani 1 1 d . . . . .
O12 O 0.84074(10) 0.82175(7) -0.00070(5) 0.0315(2) Uani 1 1 d . . . . .
N3A N 0.86797(15) 1.16144(10) 0.13593(8) 0.0243(3) Uani 0.7539(10) 1 d . . P B
1
N4A N 0.87518(16) 0.74624(11) 0.12203(8) 0.0275(3) Uani 0.7539(10) 1 d . . P B
1
C35A C 0.8021(2) 1.19402(15) 0.18877(11) 0.0267(4) Uani 0.7539(10) 1 d . . P B
1
H35A H 0.7827 1.2528 0.1829 0.032 Uiso 0.7539(10) 1 calc R . P B 1
H35B H 0.8581 1.2107 0.2331 0.032 Uiso 0.7539(10) 1 calc R . P B 1
C36A C 0.68137(19) 1.11721(14) 0.18663(10) 0.0292(4) Uani 0.7539(10) 1 d . . P
B 1
H36A H 0.6386 1.1438 0.2198 0.035 Uiso 0.7539(10) 1 calc R . P B 1
H36B H 0.6257 1.0984 0.1420 0.035 Uiso 0.7539(10) 1 calc R . P B 1
C37A C 0.5972(3) 0.9597(2) 0.19883(18) 0.0343(6) Uani 0.7539(10) 1 d . . P B 1
H37A H 0.5452 0.9361 0.1530 0.041 Uiso 0.7539(10) 1 calc R . P B 1
H37B H 0.5496 0.9871 0.2288 0.041 Uiso 0.7539(10) 1 calc R . P B 1
C38A C 0.6293(6) 0.8756(3) 0.2206(3) 0.0362(11) Uani 0.7539(10) 1 d . . P B 1
H38A H 0.6868 0.8999 0.2649 0.043 Uiso 0.7539(10) 1 calc R . P B 1
H38B H 0.5531 0.8289 0.2239 0.043 Uiso 0.7539(10) 1 calc R . P B 1
C40A C 0.7558(2) 0.68954(13) 0.13416(11) 0.0337(4) Uani 0.7539(10) 1 d . . P B
1
H40A H 0.7670 0.6311 0.1455 0.040 Uiso 0.7539(10) 1 calc R . P B 1
H40B H 0.6910 0.6687 0.0925 0.040 Uiso 0.7539(10) 1 calc R . P B 1
C39A C 0.7108(3) 0.74608(18) 0.19030(14) 0.0371(6) Uani 0.7539(10) 1 d . . P B
1
H39A H 0.6344 0.7042 0.1974 0.044 Uiso 0.7539(10) 1 calc R . P B 1
H39B H 0.7748 0.7677 0.2323 0.044 Uiso 0.7539(10) 1 calc R . P B 1
C41A C 0.99979(18) 1.22446(12) 0.15236(10) 0.0290(4) Uani 0.7539(10) 1 d . . P
B 1
H41A H 1.0009 1.2925 0.1633 0.035 Uiso 0.7539(10) 1 calc R . P B 1
H41B H 1.0344 1.2124 0.1123 0.035 Uiso 0.7539(10) 1 calc R . P B 1
C42A C 1.0841(2) 1.20927(16) 0.21064(12) 0.0310(5) Uani 0.7539(10) 1 d . . P B
1
H42A H 1.1672 1.2569 0.2210 0.037 Uiso 0.7539(10) 1 calc R . P B 1
H42B H 1.0492 1.2189 0.2507 0.037 Uiso 0.7539(10) 1 calc R . P B 1
C43A C 1.1710(3) 1.0957(3) 0.24918(18) 0.0305(6) Uani 0.7539(10) 1 d . . P B 1
H43A H 1.1276 1.0944 0.2862 0.037 Uiso 0.7539(10) 1 calc R . P B 1
H43B H 1.2502 1.1485 0.2656 0.037 Uiso 0.7539(10) 1 calc R . P B 1
C44A C 1.1963(2) 1.00086(18) 0.22677(12) 0.0331(5) Uani 0.7539(10) 1 d . . P B
1
H44A H 1.2400 1.0021 0.1899 0.040 Uiso 0.7539(10) 1 calc R . P B 1
H44B H 1.2499 0.9902 0.2641 0.040 Uiso 0.7539(10) 1 calc R . P B 1
C45A C 1.1011(2) 0.83145(15) 0.18088(11) 0.0353(4) Uani 0.7539(10) 1 d . . P B
1
H45A H 1.1688 0.8254 0.2133 0.042 Uiso 0.7539(10) 1 calc R . P B 1
H45B H 1.1262 0.8279 0.1378 0.042 Uiso 0.7539(10) 1 calc R . P B 1
C46A C 0.98461(16) 0.75074(11) 0.17219(9) 0.0373(3) Uani 0.7539(10) 1 d . . P B
1
H46A H 1.0034 0.6892 0.1597 0.045 Uiso 0.7539(10) 1 calc R . P B 1
H46B H 0.9615 0.7558 0.2158 0.045 Uiso 0.7539(10) 1 calc R . P B 1
C47A C 0.8029(2) 1.16545(14) 0.06968(10) 0.0290(4) Uani 0.7539(10) 1 d . . P B
1
H47A H 0.8264 1.2330 0.0673 0.035 Uiso 0.7539(10) 1 calc R . P B 1
H47B H 0.7125 1.1439 0.0663 0.035 Uiso 0.7539(10) 1 calc R . P B 1
C48A C 0.8331(2) 1.10280(14) 0.00975(10) 0.0302(4) Uani 0.7539(10) 1 d . . P B
1
H48A H 0.7968 1.1148 -0.0321 0.036 Uiso 0.7539(10) 1 calc R . P B 1
H48B H 0.9239 1.1193 0.0145 0.036 Uiso 0.7539(10) 1 calc R . P B 1
C49A C 0.7948(2) 0.94004(15) -0.05246(9) 0.0313(4) Uani 0.7539(10) 1 d . . P B
1
H49A H 0.8828 0.9574 -0.0551 0.038 Uiso 0.7539(10) 1 calc R . P B 1
H49B H 0.7458 0.9495 -0.0920 0.038 Uiso 0.7539(10) 1 calc R . P B 1
C50A C 0.7496(2) 0.83530(15) -0.05089(9) 0.0291(4) Uani 0.7539(10) 1 d . . P B
1
H50A H 0.6676 0.8211 -0.0393 0.035 Uiso 0.7539(10) 1 calc R . P B 1
H50B H 0.7418 0.7918 -0.0950 0.035 Uiso 0.7539(10) 1 calc R . P B 1
C51A C 0.80485(19) 0.71733(13) -0.00316(9) 0.0276(4) Uani 0.7539(10) 1 d . . P
B 1
H51A H 0.8116 0.6794 -0.0463 0.033 Uiso 0.7539(10) 1 calc R . P B 1
H51B H 0.7179 0.6954 0.0008 0.033 Uiso 0.7539(10) 1 calc R . P B 1
C52A C 0.8904(2) 0.70137(13) 0.05410(10) 0.0296(4) Uani 0.7539(10) 1 d . . P B
1
H52A H 0.8737 0.6314 0.0482 0.035 Uiso 0.7539(10) 1 calc R . P B 1
H52B H 0.9774 0.7283 0.0515 0.035 Uiso 0.7539(10) 1 calc R . P B 1
O7B O 0.9474(4) 1.1388(3) 0.2112(2) 0.0304(9) Uani 0.2461(10) 1 d . . P B 2
O8B O 1.1116(4) 1.0248(3) 0.1859(2) 0.0272(8) Uani 0.2461(10) 1 d . . P B 2
O9B O 0.6289(4) 0.9060(3) 0.16740(19) 0.0228(7) Uani 0.2461(10) 1 d . . P B 2
O10B O 0.8026(3) 0.7953(3) 0.1859(2) 0.0235(8) Uani 0.2461(10) 1 d . . P B 2
N3B N 0.6904(5) 1.0871(3) 0.1273(2) 0.0264(9) Uani 0.2461(10) 1 d . . P B 2
N4B N 1.0131(5) 0.8130(3) 0.1163(3) 0.0306(10) Uani 0.2461(10) 1 d . . P B 2
C35B C 0.7520(7) 1.1728(5) 0.1856(4) 0.0267(4) Uani 0.2461(10) 1 d . . P B 2
H35C H 0.7328 1.1556 0.2264 0.032 Uiso 0.2461(10) 1 calc R . P B 2
H35D H 0.7162 1.2248 0.1800 0.032 Uiso 0.2461(10) 1 calc R . P B 2
C36B C 0.8928(8) 1.2117(4) 0.1959(4) 0.0413(16) Uani 0.2461(10) 1 d . . P B 2
H36C H 0.9142 1.2273 0.1551 0.050 Uiso 0.2461(10) 1 calc R . P B 2
H36D H 0.9257 1.2712 0.2331 0.050 Uiso 0.2461(10) 1 calc R . P B 2
C37B C 1.0808(7) 1.1785(6) 0.2326(4) 0.0401(18) Uani 0.2461(10) 1 d . . P B 2
H37C H 1.1022 1.2312 0.2740 0.048 Uiso 0.2461(10) 1 calc R . P B 2
H37D H 1.1137 1.2061 0.1980 0.048 Uiso 0.2461(10) 1 calc R . P B 2
C38B C 1.1400(11) 1.1057(10) 0.2447(7) 0.0305(6) Uani 0.2461(10) 1 d . . P B 2
H38C H 1.2308 1.1360 0.2587 0.037 Uiso 0.2461(10) 1 calc R . P B 2
H38D H 1.1118 1.0815 0.2816 0.037 Uiso 0.2461(10) 1 calc R . P B 2
C39B C 1.1810(7) 0.9585(6) 0.1953(5) 0.0445(19) Uani 0.2461(10) 1 d . . P B 2
H39C H 1.1635 0.9343 0.2341 0.053 Uiso 0.2461(10) 1 calc R . P B 2
H39D H 1.2708 0.9926 0.2047 0.053 Uiso 0.2461(10) 1 calc R . P B 2
C40B C 1.1457(6) 0.8737(5) 0.1330(5) 0.0438(17) Uani 0.2461(10) 1 d . . P B 2
H40C H 1.1631 0.8989 0.0947 0.053 Uiso 0.2461(10) 1 calc R . P B 2
H40D H 1.1990 0.8325 0.1396 0.053 Uiso 0.2461(10) 1 calc R . P B 2
C41B C 0.5656(5) 1.0373(4) 0.1356(3) 0.0283(11) Uani 0.2461(10) 1 d . . P B 2
H41C H 0.5160 0.9940 0.0919 0.034 Uiso 0.2461(10) 1 calc R . P B 2
H41D H 0.5238 1.0860 0.1492 0.034 Uiso 0.2461(10) 1 calc R . P B 2
C42B C 0.5658(9) 0.9773(7) 0.1873(5) 0.0269(16) Uani 0.2461(10) 1 d . . P B 2
H42C H 0.6093 1.0200 0.2322 0.032 Uiso 0.2461(10) 1 calc R . P B 2
H42D H 0.4797 0.9447 0.1887 0.032 Uiso 0.2461(10) 1 calc R . P B 2
C43B C 0.6285(14) 0.8480(10) 0.2125(7) 0.029(2) Uani 0.2461(10) 1 d . . P B 2
H43C H 0.5436 0.8237 0.2190 0.035 Uiso 0.2461(10) 1 calc R . P B 2
H43D H 0.6831 0.8869 0.2562 0.035 Uiso 0.2461(10) 1 calc R . P B 2
C44B C 0.6739(10) 0.7636(7) 0.1852(5) 0.0371(6) Uani 0.2461(10) 1 d . . P B 2
H44C H 0.6592 0.7173 0.2124 0.044 Uiso 0.2461(10) 1 calc R . P B 2
H44D H 0.6265 0.7301 0.1390 0.044 Uiso 0.2461(10) 1 calc R . P B 2
C45B C 0.8491(6) 0.7151(4) 0.1636(3) 0.0289(12) Uani 0.2461(10) 1 d . . P B 2
H45C H 0.8098 0.6824 0.1161 0.035 Uiso 0.2461(10) 1 calc R . P B 2
H45D H 0.8281 0.6681 0.1897 0.035 Uiso 0.2461(10) 1 calc R . P B 2
C46B C 0.98461(16) 0.75074(11) 0.17219(9) 0.0373(3) Uani 0.2461(10) 1 d . . P B
2
H46C H 1.0190 0.6962 0.1648 0.045 Uiso 0.2461(10) 1 calc R . P B 2
H46D H 1.0234 0.7925 0.2179 0.045 Uiso 0.2461(10) 1 calc R . P B 2
C47B C 0.6797(7) 1.1173(5) 0.0635(3) 0.0385(15) Uani 0.2461(10) 1 d . . P B 2
H47C H 0.7591 1.1644 0.0646 0.046 Uiso 0.2461(10) 1 calc R . P B 2
H47D H 0.6148 1.1496 0.0606 0.046 Uiso 0.2461(10) 1 calc R . P B 2
C48B C 0.6473(6) 1.0314(6) 0.0004(3) 0.0404(16) Uani 0.2461(10) 1 d . . P B 2
H48C H 0.6294 1.0514 -0.0409 0.048 Uiso 0.2461(10) 1 calc R . P B 2
H48D H 0.5757 0.9780 0.0011 0.048 Uiso 0.2461(10) 1 calc R . P B 2
C49B C 0.7119(8) 0.9027(5) -0.0558(3) 0.0411(17) Uani 0.2461(10) 1 d . . P B 2
H49C H 0.6448 0.8558 -0.0449 0.049 Uiso 0.2461(10) 1 calc R . P B 2
H49D H 0.6795 0.9187 -0.0967 0.049 Uiso 0.2461(10) 1 calc R . P B 2
C50B C 0.8222(9) 0.8685(5) -0.0607(3) 0.0433(17) Uani 0.2461(10) 1 d . . P B 2
H50C H 0.8962 0.9229 -0.0568 0.052 Uiso 0.2461(10) 1 calc R . P B 2
H50D H 0.8073 0.8204 -0.1038 0.052 Uiso 0.2461(10) 1 calc R . P B 2
C51B C 0.9628(8) 0.7982(5) -0.0076(4) 0.0455(18) Uani 0.2461(10) 1 d . . P B 2
H51C H 1.0323 0.8574 -0.0003 0.055 Uiso 0.2461(10) 1 calc R . P B 2
H51D H 0.9538 0.7550 -0.0521 0.055 Uiso 0.2461(10) 1 calc R . P B 2
C52B C 0.9827(7) 0.7472(5) 0.0484(4) 0.0395(15) Uani 0.2461(10) 1 d . . P B 2
H52C H 0.9066 0.6939 0.0432 0.047 Uiso 0.2461(10) 1 calc R . P B 2
H52D H 1.0508 0.7190 0.0431 0.047 Uiso 0.2461(10) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1A 1.928(5) . ?
Si1 C1B 1.793(12) . ?
Si1 C7 1.8756(14) . ?
Si1 C13 1.8600(14) . ?
Si1 C15A 1.892(3) . ?
Si1 C15B 1.880(3) . ?
Si2 F1 1.6931(9) . ?
Si2 F2 1.6217(9) . ?
Si2 F3 1.6733(9) . ?
Si2 F4 1.6164(9) . ?
Si2 C14 1.8893(14) . ?
Si3 F5A 1.691(3) . ?
Si3 F6A 1.6576(18) . ?
Si3 F7A 1.4958(18) . ?
Si3 F8A 1.7340(16) . ?
Si3 F5B 1.825(2) . ?
Si3 F6B 1.517(2) . ?
Si3 F7B 1.613(2) . ?
Si3 F8B 1.602(4) . ?
Si3 C16A 1.903(3) . ?
Si3 C16B 1.900(3) . ?
C1A C2A 1.413(7) . ?
C1A C6A 1.374(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.400(7) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.368(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.394(6) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.397(6) . ?
C6A H6A 0.9300 . ?
C1B C2B 1.359(12) . ?
C1B C6B 1.411(12) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.368(13) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.361(12) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.328(14) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.410(15) . ?
C6B H6B 0.9300 . ?
C7 C8 1.4000(19) . ?
C7 C12 1.4050(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.3897(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.3344(18) . ?
C14 H14 0.9300 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.295(4) . ?
C16A H16A 0.9300 . ?
C15B H15B 0.9300 . ?
C15B C16B 1.341(4) . ?
C16B H16B 0.9300 . ?
K1 O1 2.8066(9) . ?
K1 O2 2.8237(9) . ?
K1 O3 2.8359(10) . ?
K1 O4 2.8779(9) . ?
K1 O5 2.8199(10) . ?
K1 O6 2.8460(9) . ?
K1 N1 3.0159(11) . ?
K1 N2 3.0004(11) . ?
O1 C18 1.4295(16) . ?
O1 C19 1.4264(16) . ?
O2 C20 1.4234(15) . ?
O2 C21 1.4264(16) . ?
O3 C24 1.4306(19) . ?
O3 C25 1.4192(16) . ?
O4 C26 1.4207(16) . ?
O4 C27 1.4304(16) . ?
O5 C30 1.4282(18) . ?
O5 C31 1.4220(17) . ?
O6 C32 1.4247(15) . ?
O6 C33 1.4306(15) . ?
N1 C17 1.4733(19) . ?
N1 C23 1.4692(19) . ?
N1 C29 1.4709(19) . ?
N2 C22 1.4745(16) . ?
N2 C28 1.4736(17) . ?
N2 C34 1.4704(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.506(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.496(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.5070(18) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.505(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.496(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.508(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.507(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.498(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.5075(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
K2 O7A 2.8010(13) . ?
K2 O8A 2.7563(13) . ?
K2 O9A 2.8777(13) . ?
K2 O10A 2.8483(13) . ?
K2 O11 2.8268(11) . ?
K2 O12 2.8663(10) . ?
K2 N3A 3.0140(14) . ?
K2 O7B 2.709(4) . ?
K2 O8B 2.658(4) . ?
K2 O9B 2.861(4) . ?
K2 O10B 2.806(4) . ?
K2 N4B 2.954(5) . ?
O7A C36A 1.427(2) . ?
O7A C37A 1.421(3) . ?
O8A C38A 1.422(5) . ?
O8A C39A 1.420(3) . ?
O9A C42A 1.422(2) . ?
O9A C43A 1.440(3) . ?
O10A C44A 1.426(3) . ?
O10A C45A 1.427(2) . ?
O11 C48A 1.457(2) . ?
O11 C49A 1.415(2) . ?
O11 C48B 1.676(7) . ?
O11 C49B 1.628(6) . ?
O12 C50A 1.426(2) . ?
O12 C51A 1.465(2) . ?
O12 C50B 1.555(6) . ?
O12 C51B 1.521(8) . ?
N3A C35A 1.478(2) . ?
N3A C41A 1.470(2) . ?
N3A C47A 1.470(2) . ?
N4A C40A 1.473(3) . ?
N4A C46A 1.459(2) . ?
N4A C52A 1.473(2) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C35A C36A 1.509(3) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37A C38A 1.508(6) . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C40A C39A 1.509(3) . ?
C39A H39A 0.9700 . ?
C39A H39B 0.9700 . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C41A C42A 1.508(3) . ?
C42A H42A 0.9700 . ?
C42A H42B 0.9700 . ?
C43A H43A 0.9700 . ?
C43A H43B 0.9700 . ?
C43A C44A 1.483(4) . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C45A H45A 0.9700 . ?
C45A H45B 0.9700 . ?
C45A C46A 1.475(3) . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C47A C48A 1.515(3) . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C49A C50A 1.496(3) . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
C51A H51A 0.9700 . ?
C51A H51B 0.9700 . ?
C51A C52A 1.505(3) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
O7B C36B 1.432(9) . ?
O7B C37B 1.419(8) . ?
O8B C38B 1.430(15) . ?
O8B C39B 1.423(9) . ?
O9B C42B 1.435(9) . ?
O9B C43B 1.392(15) . ?
O10B C44B 1.397(11) . ?
O10B C45B 1.424(6) . ?
N3B C35B 1.465(8) . ?
N3B C41B 1.460(7) . ?
N3B C47B 1.476(7) . ?
N4B C40B 1.467(8) . ?
N4B C52B 1.455(8) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C35B C36B 1.500(10) . ?
C36B H36C 0.9700 . ?
C36B H36D 0.9700 . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C37B C38B 1.443(14) . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
C39B H39C 0.9700 . ?
C39B H39D 0.9700 . ?
C39B C40B 1.502(13) . ?
C40B H40C 0.9700 . ?
C40B H40D 0.9700 . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C41B C42B 1.524(10) . ?
C42B H42C 0.9700 . ?
C42B H42D 0.9700 . ?
C43B H43C 0.9700 . ?
C43B H43D 0.9700 . ?
C43B C44B 1.493(15) . ?
C44B H44C 0.9700 . ?
C44B H44D 0.9700 . ?
C45B H45C 0.9700 . ?
C45B H45D 0.9700 . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C47B C48B 1.525(10) . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C49B C50B 1.464(12) . ?
C50B H50C 0.9700 . ?
C50B H50D 0.9700 . ?
C51B H51C 0.9700 . ?
C51B H51D 0.9700 . ?
C51B C52B 1.527(10) . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?

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
C1B Si1 C7 107.4(3) . . ?
C1B Si1 C13 113.6(3) . . ?
C1B Si1 C15B 114.0(3) . . ?
C7 Si1 C1A 109.31(14) . . ?
C7 Si1 C15A 115.66(12) . . ?
C7 Si1 C15B 102.56(11) . . ?
C13 Si1 C1A 103.58(17) . . ?
C13 Si1 C7 111.33(6) . . ?
C13 Si1 C15A 112.09(10) . . ?
C13 Si1 C15B 107.47(12) . . ?
C15A Si1 C1A 103.84(19) . . ?
F1 Si2 C14 89.15(5) . . ?
F2 Si2 F1 89.00(5) . . ?
F2 Si2 F3 89.46(5) . . ?
F2 Si2 C14 120.78(6) . . ?
F3 Si2 F1 178.14(5) . . ?
F3 Si2 C14 92.53(5) . . ?
F4 Si2 F1 89.70(5) . . ?
F4 Si2 F2 116.39(5) . . ?
F4 Si2 F3 90.05(5) . . ?
F4 Si2 C14 122.78(6) . . ?
F5A Si3 F8A 84.71(13) . . ?
F5A Si3 C16A 103.23(12) . . ?
F6A Si3 F5A 170.85(14) . . ?
F6A Si3 F8A 86.18(10) . . ?
F6A Si3 C16A 82.12(11) . . ?
F7A Si3 F5A 91.27(14) . . ?
F7A Si3 F6A 93.74(12) . . ?
F7A Si3 F8A 118.05(11) . . ?
F7A Si3 C16A 110.81(13) . . ?
F8A Si3 C16A 130.31(11) . . ?
F5B Si3 C16B 104.41(13) . . ?
F6B Si3 F5B 177.01(11) . . ?
F6B Si3 F7B 95.18(13) . . ?
F6B Si3 F8B 94.06(17) . . ?
F6B Si3 C16B 77.76(13) . . ?
F7B Si3 F5B 84.75(14) . . ?
F7B Si3 C16B 134.60(12) . . ?
F8B Si3 F5B 83.32(17) . . ?
F8B Si3 F7B 116.96(12) . . ?
F8B Si3 C16B 108.30(13) . . ?
C2A C1A Si1 122.3(3) . . ?
C6A C1A Si1 121.2(3) . . ?
C6A C1A C2A 116.3(4) . . ?
C1A C2A H2A 119.0 . . ?
C3A C2A C1A 122.1(3) . . ?
C3A C2A H2A 119.0 . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A C2A 120.1(4) . . ?
C4A C3A H3A 119.9 . . ?
C3A C4A H4A 120.7 . . ?
C3A C4A C5A 118.6(4) . . ?
C5A C4A H4A 120.7 . . ?
C4A C5A H5A 119.5 . . ?
C4A C5A C6A 121.0(3) . . ?
C6A C5A H5A 119.5 . . ?
C1A C6A C5A 121.7(3) . . ?
C1A C6A H6A 119.1 . . ?
C5A C6A H6A 119.1 . . ?
C2B C1B Si1 126.4(7) . . ?
C2B C1B C6B 115.9(10) . . ?
C6B C1B Si1 116.7(7) . . ?
C1B C2B H2B 119.3 . . ?
C1B C2B C3B 121.4(8) . . ?
C3B C2B H2B 119.3 . . ?
C2B C3B H3B 119.9 . . ?
C4B C3B C2B 120.3(9) . . ?
C4B C3B H3B 119.9 . . ?
C3B C4B H4B 118.5 . . ?
C5B C4B C3B 123.0(8) . . ?
C5B C4B H4B 118.5 . . ?
C4B C5B H5B 121.9 . . ?
C4B C5B C6B 116.3(9) . . ?
C6B C5B H5B 121.9 . . ?
C1B C6B H6B 118.6 . . ?
C5B C6B C1B 122.8(10) . . ?
C5B C6B H6B 118.6 . . ?
C8 C7 Si1 121.14(10) . . ?
C8 C7 C12 117.31(12) . . ?
C12 C7 Si1 121.47(10) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.72(12) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.96(13) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.60(13) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.15(12) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.25(13) . . ?
C11 C12 H12 119.4 . . ?
Si1 C13 H13 116.7 . . ?
C14 C13 Si1 126.67(10) . . ?
C14 C13 H13 116.7 . . ?
Si2 C14 H14 116.4 . . ?
C13 C14 Si2 127.22(10) . . ?
C13 C14 H14 116.4 . . ?
Si1 C15A H15A 117.8 . . ?
C16A C15A Si1 124.4(2) . . ?
C16A C15A H15A 117.8 . . ?
Si3 C16A H16A 117.3 . . ?
C15A C16A Si3 125.4(2) . . ?
C15A C16A H16A 117.3 . . ?
Si1 C15B H15B 118.5 . . ?
C16B C15B Si1 123.1(3) . . ?
C16B C15B H15B 118.5 . . ?
Si3 C16B H16B 117.7 . . ?
C15B C16B Si3 124.6(3) . . ?
C15B C16B H16B 117.7 . . ?
O1 K1 O2 60.00(3) . . ?
O1 K1 O3 101.82(3) . . ?
O1 K1 O4 124.22(3) . . ?
O1 K1 O5 96.80(3) . . ?
O1 K1 O6 136.47(3) . . ?
O1 K1 N1 60.90(3) . . ?
O1 K1 N2 119.67(3) . . ?
O2 K1 O3 141.75(3) . . ?
O2 K1 O4 101.25(3) . . ?
O2 K1 O6 97.51(3) . . ?
O2 K1 N1 120.31(3) . . ?
O2 K1 N2 60.52(3) . . ?
O3 K1 O4 59.15(3) . . ?
O3 K1 O6 115.50(3) . . ?
O3 K1 N1 59.76(3) . . ?
O3 K1 N2 118.64(3) . . ?
O4 K1 N1 117.99(3) . . ?
O4 K1 N2 60.36(3) . . ?
O5 K1 O2 119.27(3) . . ?
O5 K1 O3 94.78(3) . . ?
O5 K1 O4 133.53(3) . . ?
O5 K1 O6 60.08(3) . . ?
O5 K1 N1 60.92(3) . . ?
O5 K1 N2 120.18(3) . . ?
O6 K1 O4 94.96(3) . . ?
O6 K1 N1 119.92(3) . . ?
O6 K1 N2 60.92(3) . . ?
N2 K1 N1 178.34(3) . . ?
C18 O1 K1 117.31(8) . . ?
C19 O1 K1 115.54(7) . . ?
C19 O1 C18 110.81(11) . . ?
C20 O2 K1 115.45(7) . . ?
C20 O2 C21 110.75(10) . . ?
C21 O2 K1 117.28(7) . . ?
C24 O3 K1 116.15(8) . . ?
C25 O3 K1 118.51(8) . . ?
C25 O3 C24 111.28(11) . . ?
C26 O4 K1 110.78(7) . . ?
C26 O4 C27 110.37(11) . . ?
C27 O4 K1 118.10(7) . . ?
C30 O5 K1 115.86(8) . . ?
C31 O5 K1 115.92(7) . . ?
C31 O5 C30 111.19(11) . . ?
C32 O6 K1 112.26(7) . . ?
C32 O6 C33 110.52(10) . . ?
C33 O6 K1 115.45(7) . . ?
C17 N1 K1 108.10(8) . . ?
C23 N1 K1 110.69(8) . . ?
C23 N1 C17 110.08(13) . . ?
C23 N1 C29 109.32(12) . . ?
C29 N1 K1 108.53(8) . . ?
C29 N1 C17 110.10(12) . . ?
C22 N2 K1 109.81(7) . . ?
C28 N2 K1 108.87(7) . . ?
C28 N2 C22 109.32(10) . . ?
C34 N2 K1 109.01(7) . . ?
C34 N2 C22 109.36(10) . . ?
C34 N2 C28 110.47(11) . . ?
N1 C17 H17A 108.8 . . ?
N1 C17 H17B 108.8 . . ?
N1 C17 C18 113.89(12) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
O1 C18 C17 109.21(12) . . ?
O1 C18 H18A 109.8 . . ?
O1 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
O1 C19 H19A 109.8 . . ?
O1 C19 H19B 109.8 . . ?
O1 C19 C20 109.21(11) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
O2 C20 C19 109.52(11) . . ?
O2 C20 H20A 109.8 . . ?
O2 C20 H20B 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
O2 C21 H21A 109.8 . . ?
O2 C21 H21B 109.8 . . ?
O2 C21 C22 109.60(10) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
N2 C22 C21 113.55(11) . . ?
N2 C22 H22A 108.9 . . ?
N2 C22 H22B 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N1 C23 H23A 108.8 . . ?
N1 C23 H23B 108.8 . . ?
N1 C23 C24 113.95(12) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
O3 C24 C23 108.07(13) . . ?
O3 C24 H24A 110.1 . . ?
O3 C24 H24B 110.1 . . ?
C23 C24 H24A 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
O3 C25 H25A 109.9 . . ?
O3 C25 H25B 109.9 . . ?
O3 C25 C26 109.10(11) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
O4 C26 C25 109.65(11) . . ?
O4 C26 H26A 109.7 . . ?
O4 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
O4 C27 H27A 109.7 . . ?
O4 C27 H27B 109.7 . . ?
O4 C27 C28 109.67(11) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
N2 C28 C27 114.25(11) . . ?
N2 C28 H28A 108.7 . . ?
N2 C28 H28B 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N1 C29 H29A 108.8 . . ?
N1 C29 H29B 108.8 . . ?
N1 C29 C30 113.63(11) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
O5 C30 C29 109.37(12) . . ?
O5 C30 H30A 109.8 . . ?
O5 C30 H30B 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
O5 C31 H31A 110.0 . . ?
O5 C31 H31B 110.0 . . ?
O5 C31 C32 108.69(11) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
O6 C32 C31 109.08(11) . . ?
O6 C32 H32A 109.9 . . ?
O6 C32 H32B 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O6 C33 H33A 109.8 . . ?
O6 C33 H33B 109.8 . . ?
O6 C33 C34 109.57(10) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
N2 C34 C33 113.44(10) . . ?
N2 C34 H34A 108.9 . . ?
N2 C34 H34B 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
O7A K2 O9A 95.84(4) . . ?
O7A K2 O10A 117.78(4) . . ?
O7A K2 O11 95.11(4) . . ?
O7A K2 O12 137.64(4) . . ?
O7A K2 N3A 60.46(4) . . ?
O8A K2 O7A 62.06(4) . . ?
O8A K2 O9A 135.62(4) . . ?
O8A K2 O10A 96.26(4) . . ?
O8A K2 O11 116.17(4) . . ?
O8A K2 O12 96.80(4) . . ?
O8A K2 N3A 121.68(4) . . ?
O9A K2 N3A 60.31(4) . . ?
O10A K2 O9A 58.56(4) . . ?
O10A K2 O12 99.73(4) . . ?
O10A K2 N3A 118.16(4) . . ?
O11 K2 O9A 102.98(4) . . ?
O11 K2 O10A 142.37(4) . . ?
O11 K2 O12 59.88(3) . . ?
O11 K2 N3A 61.24(4) . . ?
O11 K2 O9B 97.32(8) . . ?
O11 K2 N4B 115.79(11) . . ?
O12 K2 O9A 121.51(4) . . ?
O12 K2 N3A 119.22(4) . . ?
O12 K2 N4B 59.86(11) . . ?
O7B K2 O11 97.17(10) . . ?
O7B K2 O12 149.22(9) . . ?
O7B K2 O9B 93.90(12) . . ?
O7B K2 O10B 119.06(12) . . ?
O7B K2 N4B 125.88(14) . . ?
O8B K2 O11 117.69(9) . . ?
O8B K2 O12 106.78(9) . . ?
O8B K2 O7B 63.67(13) . . ?
O8B K2 O9B 139.47(12) . . ?
O8B K2 O10B 99.09(11) . . ?
O8B K2 N4B 63.20(13) . . ?
O9B K2 O12 108.33(8) . . ?
O9B K2 N4B 120.69(12) . . ?
O10B K2 O11 137.43(8) . . ?
O10B K2 O12 90.75(8) . . ?
O10B K2 O9B 61.09(11) . . ?
O10B K2 N4B 61.31(12) . . ?
C36A O7A K2 118.14(10) . . ?
C37A O7A K2 110.98(14) . . ?
C37A O7A C36A 110.59(17) . . ?
C38A O8A K2 115.1(2) . . ?
C39A O8A K2 119.95(14) . . ?
C39A O8A C38A 109.9(3) . . ?
C42A O9A K2 117.69(12) . . ?
C42A O9A C43A 110.76(19) . . ?
C43A O9A K2 113.72(16) . . ?
C44A O10A K2 119.17(11) . . ?
C44A O10A C45A 110.47(17) . . ?
C45A O10A K2 116.54(11) . . ?
C48A O11 K2 113.87(10) . . ?
C49A O11 K2 115.08(10) . . ?
C49A O11 C48A 109.48(13) . . ?
C48B O11 K2 117.4(2) . . ?
C49B O11 K2 112.5(3) . . ?
C49B O11 C48B 90.1(4) . . ?
C50A O12 K2 109.92(9) . . ?
C50A O12 C51A 107.86(13) . . ?
C51A O12 K2 115.60(9) . . ?
C50B O12 K2 113.0(3) . . ?
C51B O12 K2 112.0(3) . . ?
C51B O12 C50B 100.3(4) . . ?
C35A N3A K2 109.27(11) . . ?
C41A N3A K2 108.75(10) . . ?
C41A N3A C35A 110.46(15) . . ?
C41A N3A C47A 109.43(14) . . ?
C47A N3A K2 109.28(10) . . ?
C47A N3A C35A 109.63(15) . . ?
C40A N4A K2 108.44(11) . . ?
C46A N4A K2 109.10(10) . . ?
C46A N4A C40A 112.06(15) . . ?
C46A N4A C52A 108.25(15) . . ?
C52A N4A K2 108.85(10) . . ?
C52A N4A C40A 110.10(15) . . ?
N3A C35A H35A 109.0 . . ?
N3A C35A H35B 109.0 . . ?
N3A C35A C36A 112.92(16) . . ?
H35A C35A H35B 107.8 . . ?
C36A C35A H35A 109.0 . . ?
C36A C35A H35B 109.0 . . ?
O7A C36A C35A 109.60(16) . . ?
O7A C36A H36A 109.8 . . ?
O7A C36A H36B 109.8 . . ?
C35A C36A H36A 109.8 . . ?
C35A C36A H36B 109.8 . . ?
H36A C36A H36B 108.2 . . ?
O7A C37A H37A 109.7 . . ?
O7A C37A H37B 109.7 . . ?
O7A C37A C38A 110.0(3) . . ?
H37A C37A H37B 108.2 . . ?
C38A C37A H37A 109.7 . . ?
C38A C37A H37B 109.7 . . ?
O8A C38A C37A 109.5(4) . . ?
O8A C38A H38A 109.8 . . ?
O8A C38A H38B 109.8 . . ?
C37A C38A H38A 109.8 . . ?
C37A C38A H38B 109.8 . . ?
H38A C38A H38B 108.2 . . ?
N4A C40A H40A 108.9 . . ?
N4A C40A H40B 108.9 . . ?
N4A C40A C39A 113.57(17) . . ?
H40A C40A H40B 107.7 . . ?
C39A C40A H40A 108.9 . . ?
C39A C40A H40B 108.9 . . ?
O8A C39A C40A 109.36(19) . . ?
O8A C39A H39A 109.8 . . ?
O8A C39A H39B 109.8 . . ?
C40A C39A H39A 109.8 . . ?
C40A C39A H39B 109.8 . . ?
H39A C39A H39B 108.3 . . ?
N3A C41A H41A 108.7 . . ?
N3A C41A H41B 108.7 . . ?
N3A C41A C42A 114.40(16) . . ?
H41A C41A H41B 107.6 . . ?
C42A C41A H41A 108.7 . . ?
C42A C41A H41B 108.7 . . ?
O9A C42A C41A 109.92(16) . . ?
O9A C42A H42A 109.7 . . ?
O9A C42A H42B 109.7 . . ?
C41A C42A H42A 109.7 . . ?
C41A C42A H42B 109.7 . . ?
H42A C42A H42B 108.2 . . ?
O9A C43A H43A 109.7 . . ?
O9A C43A H43B 109.7 . . ?
O9A C43A C44A 109.8(3) . . ?
H43A C43A H43B 108.2 . . ?
C44A C43A H43A 109.7 . . ?
C44A C43A H43B 109.7 . . ?
O10A C44A C43A 109.3(2) . . ?
O10A C44A H44A 109.8 . . ?
O10A C44A H44B 109.8 . . ?
C43A C44A H44A 109.8 . . ?
C43A C44A H44B 109.8 . . ?
H44A C44A H44B 108.3 . . ?
O10A C45A H45A 109.7 . . ?
O10A C45A H45B 109.7 . . ?
O10A C45A C46A 109.69(17) . . ?
H45A C45A H45B 108.2 . . ?
C46A C45A H45A 109.7 . . ?
C46A C45A H45B 109.7 . . ?
N4A C46A C45A 116.55(14) . . ?
N4A C46A H46A 108.2 . . ?
N4A C46A H46B 108.2 . . ?
C45A C46A H46A 108.2 . . ?
C45A C46A H46B 108.2 . . ?
H46A C46A H46B 107.3 . . ?
N3A C47A H47A 108.9 . . ?
N3A C47A H47B 108.9 . . ?
N3A C47A C48A 113.55(15) . . ?
H47A C47A H47B 107.7 . . ?
C48A C47A H47A 108.9 . . ?
C48A C47A H47B 108.9 . . ?
O11 C48A C47A 108.72(14) . . ?
O11 C48A H48A 109.9 . . ?
O11 C48A H48B 109.9 . . ?
C47A C48A H48A 109.9 . . ?
C47A C48A H48B 109.9 . . ?
H48A C48A H48B 108.3 . . ?
O11 C49A H49A 110.0 . . ?
O11 C49A H49B 110.0 . . ?
O11 C49A C50A 108.44(16) . . ?
H49A C49A H49B 108.4 . . ?
C50A C49A H49A 110.0 . . ?
C50A C49A H49B 110.0 . . ?
O12 C50A C49A 107.02(16) . . ?
O12 C50A H50A 110.3 . . ?
O12 C50A H50B 110.3 . . ?
C49A C50A H50A 110.3 . . ?
C49A C50A H50B 110.3 . . ?
H50A C50A H50B 108.6 . . ?
O12 C51A H51A 109.7 . . ?
O12 C51A H51B 109.7 . . ?
O12 C51A C52A 109.62(14) . . ?
H51A C51A H51B 108.2 . . ?
C52A C51A H51A 109.7 . . ?
C52A C51A H51B 109.7 . . ?
N4A C52A C51A 113.76(16) . . ?
N4A C52A H52A 108.8 . . ?
N4A C52A H52B 108.8 . . ?
C51A C52A H52A 108.8 . . ?
C51A C52A H52B 108.8 . . ?
H52A C52A H52B 107.7 . . ?
C36B O7B K2 120.7(4) . . ?
C37B O7B K2 114.1(4) . . ?
C37B O7B C36B 110.5(6) . . ?
C38B O8B K2 112.6(5) . . ?
C39B O8B K2 119.1(4) . . ?
C39B O8B C38B 112.5(6) . . ?
C42B O9B K2 123.0(5) . . ?
C43B O9B K2 111.1(7) . . ?
C43B O9B C42B 110.3(7) . . ?
C44B O10B K2 112.6(4) . . ?
C44B O10B C45B 111.7(5) . . ?
C45B O10B K2 117.2(3) . . ?
C35B N3B K2 105.5(4) . . ?
C35B N3B C47B 110.4(5) . . ?
C41B N3B K2 111.2(3) . . ?
C41B N3B C35B 109.2(5) . . ?
C41B N3B C47B 110.4(5) . . ?
C47B N3B K2 110.1(3) . . ?
C40B N4B K2 105.3(3) . . ?
C52B N4B K2 113.1(4) . . ?
C52B N4B C40B 109.5(5) . . ?
N3B C35B H35C 108.6 . . ?
N3B C35B H35D 108.6 . . ?
N3B C35B C36B 114.8(6) . . ?
H35C C35B H35D 107.5 . . ?
C36B C35B H35C 108.6 . . ?
C36B C35B H35D 108.6 . . ?
O7B C36B C35B 108.8(6) . . ?
O7B C36B H36C 109.9 . . ?
O7B C36B H36D 109.9 . . ?
C35B C36B H36C 109.9 . . ?
C35B C36B H36D 109.9 . . ?
H36C C36B H36D 108.3 . . ?
K2 C37B H37C 147.8 . . ?
K2 C37B H37D 99.8 . . ?
O7B C37B K2 44.4(3) . . ?
O7B C37B H37C 109.2 . . ?
O7B C37B H37D 109.2 . . ?
O7B C37B C38B 112.2(7) . . ?
H37C C37B H37D 107.9 . . ?
C38B C37B K2 75.5(6) . . ?
C38B C37B H37C 109.2 . . ?
C38B C37B H37D 109.2 . . ?
K2 C38B H38C 152.8 . . ?
K2 C38B H38D 91.7 . . ?
O8B C38B K2 45.1(4) . . ?
O8B C38B C37B 112.5(8) . . ?
O8B C38B H38C 109.1 . . ?
O8B C38B H38D 109.1 . . ?
C37B C38B K2 80.7(5) . . ?
C37B C38B H38C 109.1 . . ?
C37B C38B H38D 109.1 . . ?
H38C C38B H38D 107.8 . . ?
O8B C39B H39C 109.5 . . ?
O8B C39B H39D 109.5 . . ?
O8B C39B C40B 110.5(6) . . ?
H39C C39B H39D 108.1 . . ?
C40B C39B H39C 109.5 . . ?
C40B C39B H39D 109.5 . . ?
N4B C40B C39B 114.3(6) . . ?
N4B C40B H40C 108.7 . . ?
N4B C40B H40D 108.7 . . ?
C39B C40B H40C 108.7 . . ?
C39B C40B H40D 108.7 . . ?
H40C C40B H40D 107.6 . . ?
N3B C41B H41C 108.5 . . ?
N3B C41B H41D 108.5 . . ?
N3B C41B C42B 114.9(5) . . ?
H41C C41B H41D 107.5 . . ?
C42B C41B H41C 108.5 . . ?
C42B C41B H41D 108.5 . . ?
O9B C42B C41B 108.4(7) . . ?
O9B C42B H42C 110.0 . . ?
O9B C42B H42D 110.0 . . ?
C41B C42B H42C 110.0 . . ?
C41B C42B H42D 110.0 . . ?
H42C C42B H42D 108.4 . . ?
O9B C43B H43C 109.7 . . ?
O9B C43B H43D 109.7 . . ?
O9B C43B C44B 109.9(11) . . ?
H43C C43B H43D 108.2 . . ?
C44B C43B H43C 109.7 . . ?
C44B C43B H43D 109.7 . . ?
O10B C44B C43B 111.0(9) . . ?
O10B C44B H44C 109.4 . . ?
O10B C44B H44D 109.4 . . ?
C43B C44B H44C 109.4 . . ?
C43B C44B H44D 109.4 . . ?
H44C C44B H44D 108.0 . . ?
O10B C45B H45C 109.8 . . ?
O10B C45B H45D 109.8 . . ?
H45C C45B H45D 108.2 . . ?
N3B C47B H47C 109.0 . . ?
N3B C47B H47D 109.0 . . ?
N3B C47B C48B 113.0(5) . . ?
H47C C47B H47D 107.8 . . ?
C48B C47B H47C 109.0 . . ?
C48B C47B H47D 109.0 . . ?
O11 C48B H48C 111.5 . . ?
O11 C48B H48D 111.5 . . ?
C47B C48B O11 101.5(4) . . ?
C47B C48B H48C 111.5 . . ?
C47B C48B H48D 111.5 . . ?
H48C C48B H48D 109.3 . . ?
O11 C49B H49C 112.2 . . ?
O11 C49B H49D 112.2 . . ?
H49C C49B H49D 109.8 . . ?
C50B C49B O11 97.6(5) . . ?
C50B C49B H49C 112.2 . . ?
C50B C49B H49D 112.2 . . ?
O12 C50B H50C 110.6 . . ?
O12 C50B H50D 110.6 . . ?
C49B C50B O12 105.5(5) . . ?
C49B C50B H50C 110.6 . . ?
C49B C50B H50D 110.6 . . ?
H50C C50B H50D 108.8 . . ?
O12 C51B H51C 111.2 . . ?
O12 C51B H51D 111.2 . . ?
O12 C51B C52B 102.7(5) . . ?
H51C C51B H51D 109.1 . . ?
C52B C51B H51C 111.2 . . ?
C52B C51B H51D 111.2 . . ?
N4B C52B C51B 113.0(5) . . ?
N4B C52B H52C 109.0 . . ?
N4B C52B H52D 109.0 . . ?
C51B C52B H52C 109.0 . . ?
C51B C52B H52D 109.0 . . ?
H52C C52B H52D 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
Si1 C1A C2A C3A -178.5(3) . . . . ?
Si1 C1A C6A C5A 179.4(3) . . . . ?
Si1 C1B C2B C3B 175.1(8) . . . . ?
Si1 C1B C6B C5B -176.5(7) . . . . ?
Si1 C7 C8 C9 176.87(10) . . . . ?
Si1 C7 C12 C11 -176.50(11) . . . . ?
Si1 C13 C14 Si2 167.20(8) . . . . ?
Si1 C15A C16A Si3 177.75(17) . . . . ?
Si1 C15B C16B Si3 -172.61(18) . . . . ?
F1 Si2 C14 C13 -176.25(13) . . . . ?
F2 Si2 C14 C13 -87.92(14) . . . . ?
F3 Si2 C14 C13 2.96(13) . . . . ?
F4 Si2 C14 C13 94.65(13) . . . . ?
F5A Si3 C16B C15B 170.1(3) . . . . ?
F6A Si3 C16B C15B -18.7(3) . . . . ?
F7A Si3 C16B C15B 78.7(3) . . . . ?
F8A Si3 C16B C15B -105.8(3) . . . . ?
F5B Si3 C16B C15B 79.7(3) . . . . ?
F6B Si3 C16B C15B -102.4(3) . . . . ?
F7B Si3 C16B C15B -17.3(4) . . . . ?
F8B Si3 C16B C15B 167.3(3) . . . . ?
C1A Si1 C1B C2B -166(3) . . . . ?
C1A Si1 C1B C6B 2.3(19) . . . . ?
C1A Si1 C7 C8 155.1(2) . . . . ?
C1A Si1 C7 C12 -28.2(2) . . . . ?
C1A Si1 C13 C14 -94.44(19) . . . . ?
C1A Si1 C15A C16A -142.4(3) . . . . ?
C1A Si1 C15B C16B -48.8(4) . . . . ?
C1A C2A C3A C4A 0.9(7) . . . . ?
C2A C1A C6A C5A 4.7(7) . . . . ?
C2A C3A C4A C5A 1.4(6) . . . . ?
C3A C4A C5A C6A -0.6(6) . . . . ?
C4A C5A C6A C1A -2.6(6) . . . . ?
C6A C1A C2A C3A -3.8(7) . . . . ?
C1B Si1 C7 C8 166.2(3) . . . . ?
C1B Si1 C7 C12 -17.0(3) . . . . ?
C1B Si1 C13 C14 -98.5(4) . . . . ?
C1B Si1 C15A C16A -149.6(4) . . . . ?
C1B Si1 C15B C16B -56.1(5) . . . . ?
C1B C2B C3B C4B -3.5(17) . . . . ?
C2B C1B C6B C5B -7.2(15) . . . . ?
C2B C3B C4B C5B -0.4(16) . . . . ?
C3B C4B C5B C6B 0.2(14) . . . . ?
C4B C5B C6B C1B 3.7(14) . . . . ?
C6B C1B C2B C3B 6.9(16) . . . . ?
C7 Si1 C1B C2B 92.2(10) . . . . ?
C7 Si1 C1B C6B -99.7(9) . . . . ?
C7 Si1 C13 C14 22.92(14) . . . . ?
C7 Si1 C15A C16A 97.9(3) . . . . ?
C7 Si1 C15B C16B -171.8(3) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C8 C7 C12 C11 0.34(19) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 C7 -0.5(2) . . . . ?
C12 C7 C8 C9 0.02(19) . . . . ?
C13 Si1 C1B C2B -144.2(9) . . . . ?
C13 Si1 C1B C6B 23.8(10) . . . . ?
C13 Si1 C7 C8 41.27(12) . . . . ?
C13 Si1 C7 C12 -142.01(10) . . . . ?
C13 Si1 C15A C16A -31.2(4) . . . . ?
C13 Si1 C15B C16B 70.7(3) . . . . ?
C15A Si1 C1B C2B -27.0(10) . . . . ?
C15A Si1 C1B C6B 141.1(9) . . . . ?
C15A Si1 C7 C8 -88.18(15) . . . . ?
C15A Si1 C7 C12 88.54(15) . . . . ?
C15A Si1 C13 C14 154.24(17) . . . . ?
C15A Si1 C15B C16B -36.4(4) . . . . ?
C16A Si3 C16B C15B 41.8(3) . . . . ?
C15B Si1 C1B C2B -20.7(11) . . . . ?
C15B Si1 C1B C6B 147.4(8) . . . . ?
C15B Si1 C7 C8 -73.39(16) . . . . ?
C15B Si1 C7 C12 103.33(15) . . . . ?
C15B Si1 C13 C14 134.50(16) . . . . ?
C15B Si1 C15A C16A 48.3(4) . . . . ?
K1 O1 C18 C17 -50.25(15) . . . . ?
K1 O1 C19 C20 48.48(13) . . . . ?
K1 O2 C20 C19 46.34(13) . . . . ?
K1 O2 C21 C22 -50.35(13) . . . . ?
K1 O3 C24 C23 -56.23(14) . . . . ?
K1 O3 C25 C26 36.68(13) . . . . ?
K1 O4 C26 C25 58.20(12) . . . . ?
K1 O4 C27 C28 -42.98(14) . . . . ?
K1 O5 C30 C29 -52.87(14) . . . . ?
K1 O5 C31 C32 45.20(13) . . . . ?
K1 O6 C32 C31 53.68(11) . . . . ?
K1 O6 C33 C34 -51.37(11) . . . . ?
K1 N1 C17 C18 -44.47(14) . . . . ?
K1 N1 C23 C24 -38.42(17) . . . . ?
K1 N1 C29 C30 -42.94(14) . . . . ?
K1 N2 C22 C21 -42.55(12) . . . . ?
K1 N2 C28 C27 -48.92(14) . . . . ?
K1 N2 C34 C33 -44.44(12) . . . . ?
O1 C19 C20 O2 -62.91(15) . . . . ?
O2 C21 C22 N2 63.44(15) . . . . ?
O3 C25 C26 O4 -63.92(14) . . . . ?
O4 C27 C28 N2 63.60(16) . . . . ?
O5 C31 C32 O6 -66.66(14) . . . . ?
O6 C33 C34 N2 66.52(13) . . . . ?
N1 C17 C18 O1 65.33(17) . . . . ?
N1 C23 C24 O3 63.93(18) . . . . ?
N1 C29 C30 O5 66.30(17) . . . . ?
C17 N1 C23 C24 81.03(17) . . . . ?
C17 N1 C29 C30 -161.08(13) . . . . ?
C18 O1 C19 C20 -175.00(12) . . . . ?
C19 O1 C18 C17 174.09(12) . . . . ?
C20 O2 C21 C22 174.22(11) . . . . ?
C21 O2 C20 C19 -177.35(11) . . . . ?
C22 N2 C28 C27 -168.87(12) . . . . ?
C22 N2 C34 C33 75.62(13) . . . . ?
C23 N1 C17 C18 -165.49(13) . . . . ?
C23 N1 C29 C30 77.88(16) . . . . ?
C24 O3 C25 C26 175.26(12) . . . . ?
C25 O3 C24 C23 164.13(12) . . . . ?
C26 O4 C27 C28 -171.83(12) . . . . ?
C27 O4 C26 C25 -169.09(11) . . . . ?
C28 N2 C22 C21 76.82(14) . . . . ?
C28 N2 C34 C33 -164.03(11) . . . . ?
C29 N1 C17 C18 73.93(15) . . . . ?
C29 N1 C23 C24 -157.91(14) . . . . ?
C30 O5 C31 C32 -179.68(11) . . . . ?
C31 O5 C30 C29 171.98(12) . . . . ?
C32 O6 C33 C34 179.87(10) . . . . ?
C33 O6 C32 C31 -175.86(10) . . . . ?
C34 N2 C22 C21 -162.12(11) . . . . ?
C34 N2 C28 C27 70.75(15) . . . . ?
K2 O7A C36A C35A -50.14(18) . . . . ?
K2 O7A C37A C38A 52.1(3) . . . . ?
K2 O8A C38A C37A 44.0(4) . . . . ?
K2 O8A C39A C40A -50.4(2) . . . . ?
K2 O9A C42A C41A -44.8(2) . . . . ?
K2 O9A C43A C44A 53.3(3) . . . . ?
K2 O10A C44A C43A 39.4(2) . . . . ?
K2 O10A C45A C46A -52.00(18) . . . . ?
K2 O11 C48A C47A -56.44(17) . . . . ?
K2 O11 C49A C50A 45.9(2) . . . . ?
K2 O11 C48B C47B 56.3(5) . . . . ?
K2 O11 C49B C50B -64.7(5) . . . . ?
K2 O12 C50A C49A 58.80(17) . . . . ?
K2 O12 C51A C52A -50.38(17) . . . . ?
K2 O12 C50B C49B -55.8(6) . . . . ?
K2 O12 C51B C52B 62.6(5) . . . . ?
K2 N3A C35A C36A -43.47(19) . . . . ?
K2 N3A C41A C42A -47.48(17) . . . . ?
K2 N3A C47A C48A -40.55(18) . . . . ?
K2 N4A C40A C39A -41.8(2) . . . . ?
K2 N4A C46A C45A -38.79(18) . . . . ?
K2 N4A C52A C51A -45.39(18) . . . . ?
K2 O7B C36B C35B 53.0(7) . . . . ?
K2 O7B C37B C38B -36.7(9) . . . . ?
K2 O8B C38B C37B -48.8(11) . . . . ?
K2 O8B C39B C40B 43.7(8) . . . . ?
K2 O9B C42B C41B 47.2(8) . . . . ?
K2 O9B C43B C44B -49.9(10) . . . . ?
K2 O10B C44B C43B -49.0(9) . . . . ?
K2 N3B C35B C36B 41.5(7) . . . . ?
K2 N3B C41B C42B 40.4(6) . . . . ?
K2 N3B C47B C48B 49.6(6) . . . . ?
K2 N4B C40B C39B 46.0(6) . . . . ?
K2 N4B C52B C51B 39.8(7) . . . . ?
K2 C37B C38B O8B 32.6(7) . . . . ?
O7A C37A C38A O8A -65.9(4) . . . . ?
O9A C43A C44A O10A -61.0(3) . . . . ?
O10A C45A C46A N4A 62.6(2) . . . . ?
O11 C49A C50A O12 -71.6(2) . . . . ?
O11 C49B C50B O12 76.1(5) . . . . ?
O12 C51A C52A N4A 66.5(2) . . . . ?
O12 C51B C52B N4B -68.5(7) . . . . ?
N3A C35A C36A O7A 63.7(2) . . . . ?
N3A C41A C42A O9A 64.1(2) . . . . ?
N3A C47A C48A O11 67.0(2) . . . . ?
N4A C40A C39A O8A 62.2(3) . . . . ?
C35A N3A C41A C42A 72.4(2) . . . . ?
C35A N3A C47A C48A -160.28(16) . . . . ?
C36A O7A C37A C38A -174.7(3) . . . . ?
C37A O7A C36A C35A -179.5(2) . . . . ?
C38A O8A C39A C40A 172.8(3) . . . . ?
C40A N4A C46A C45A -158.88(17) . . . . ?
C40A N4A C52A C51A 73.3(2) . . . . ?
C39A O8A C38A C37A -176.9(3) . . . . ?
C41A N3A C35A C36A -163.07(16) . . . . ?
C41A N3A C47A C48A 78.43(19) . . . . ?
C42A O9A C43A C44A -171.5(2) . . . . ?
C43A O9A C42A C41A -178.1(2) . . . . ?
C44A O10A C45A C46A 167.83(16) . . . . ?
C45A O10A C44A C43A 178.4(2) . . . . ?
C46A N4A C40A C39A 78.7(2) . . . . ?
C46A N4A C52A C51A -163.85(15) . . . . ?
C47A N3A C35A C36A 76.3(2) . . . . ?
C47A N3A C41A C42A -166.78(16) . . . . ?
C48A O11 C49A C50A 175.65(16) . . . . ?
C48A O11 C48B C47B -55.9(4) . . . . ?
C48A O11 C49B C50B 97.7(5) . . . . ?
C49A O11 C48A C47A 173.15(16) . . . . ?
C49A O11 C48B C47B -163.2(3) . . . . ?
C49A O11 C49B C50B 37.4(4) . . . . ?
C50A O12 C51A C52A -173.83(15) . . . . ?
C50A O12 C50B C49B 36.6(4) . . . . ?
C50A O12 C51B C52B -154.3(4) . . . . ?
C51A O12 C50A C49A -174.37(15) . . . . ?
C51A O12 C50B C49B 101.6(5) . . . . ?
C51A O12 C51B C52B -50.6(4) . . . . ?
C52A N4A C40A C39A -160.74(18) . . . . ?
C52A N4A C46A C45A 79.51(19) . . . . ?
O7B C37B C38B K2 25.6(6) . . . . ?
O7B C37B C38B O8B 58.2(12) . . . . ?
O8B C39B C40B N4B -62.8(8) . . . . ?
O9B C43B C44B O10B 69.3(11) . . . . ?
N3B C35B C36B O7B -64.2(8) . . . . ?
N3B C41B C42B O9B -57.6(8) . . . . ?
N3B C47B C48B O11 -69.1(6) . . . . ?
C35B N3B C41B C42B -75.5(7) . . . . ?
C35B N3B C47B C48B 165.7(6) . . . . ?
C36B O7B C37B K2 -139.9(6) . . . . ?
C36B O7B C37B C38B -176.6(8) . . . . ?
C37B O7B C36B C35B -170.1(6) . . . . ?
C38B O8B C39B C40B 178.6(8) . . . . ?
C39B O8B C38B K2 -137.9(7) . . . . ?
C39B O8B C38B C37B 173.4(8) . . . . ?
C40B N4B C52B C51B -77.2(7) . . . . ?
C41B N3B C35B C36B 161.0(6) . . . . ?
C41B N3B C47B C48B -73.5(6) . . . . ?
C42B O9B C43B C44B 170.3(9) . . . . ?
C43B O9B C42B C41B -178.6(7) . . . . ?
C45B O10B C44B C43B 176.7(8) . . . . ?
C47B N3B C35B C36B -77.5(7) . . . . ?
C47B N3B C41B C42B 163.0(6) . . . . ?
C48B O11 C48A C47A 59.5(3) . . . . ?
C48B O11 C49A C50A -95.6(3) . . . . ?
C48B O11 C49B C50B 175.4(5) . . . . ?
C49B O11 C48A C47A 141.4(4) . . . . ?
C49B O11 C49A C50A -47.9(5) . . . . ?
C49B O11 C48B C47B 171.8(5) . . . . ?
C50B O12 C50A C49A -43.1(5) . . . . ?
C50B O12 C51A C52A 152.8(4) . . . . ?
C50B O12 C51B C52B -177.4(5) . . . . ?
C51B O12 C50A C49A -84.9(4) . . . . ?
C51B O12 C51A C52A 58.6(3) . . . . ?
C51B O12 C50B C49B -175.1(5) . . . . ?
C52B N4B C40B C39B 167.8(6) . . . . ?

_olex2_date_sample_data_collection 2016-09-28
_olex2_date_sample_submission    1474495200
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C46A, C46B}
3. Uiso/Uaniso restraints and constraints
Uanis(F6B) = Uanis(F8A)
Uanis(F6A) = Uanis(F7B)
Uanis(F7A) = Uanis(F5B)
Uanis(F5A) = Uanis(F8B)
Uanis(C1A) = Uanis(C1B)
Uanis(C35B) = Uanis(C35A)
Uanis(C43A) = Uanis(C38B)
Uanis(C44B) = Uanis(C39A)
Uanis(C46A) = Uanis(C46B)
Uanis(C35A) = Uanis(C35B)
4. Others
 Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=1-
 FVAR(1)
 Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=
 FVAR(1)
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=
 Sof(H5B)=Sof(C6B)=Sof(H6B)=1-FVAR(2)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6A)=FVAR(2)
 Sof(O7B)=Sof(O8B)=Sof(O9B)=Sof(O10B)=Sof(N3B)=Sof(N4B)=Sof(C35B)=Sof(H35C)=
 Sof(H35D)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=
 Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(C40B)=
 Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42C)=
 Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=Sof(H44C)=Sof(H44D)=
 Sof(C45B)=Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46C)=Sof(H46D)=Sof(C47B)=
 Sof(H47C)=Sof(H47D)=Sof(C48B)=Sof(H48C)=Sof(H48D)=Sof(C49B)=Sof(H49C)=
 Sof(H49D)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51C)=Sof(H51D)=
 Sof(C52B)=Sof(H52C)=Sof(H52D)=1-FVAR(3)
 Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=Sof(N3A)=Sof(N4A)=Sof(C35A)=Sof(H35A)=
 Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(C39A)=
 Sof(H39A)=Sof(H39B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C42A)=Sof(H42A)=
 Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=Sof(H44A)=Sof(H44B)=
 Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(C47A)=
 Sof(H47A)=Sof(H47B)=Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(C49A)=Sof(H49A)=
 Sof(H49B)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51A)=Sof(H51B)=
 Sof(C52A)=Sof(H52A)=Sof(H52B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35A(H35A,
 H35B), C36A(H36A,H36B), C37A(H37A,H37B), C38A(H38A,H38B), C40A(H40A,H40B),
 C39A(H39A,H39B), C41A(H41A,H41B), C42A(H42A,H42B), C43A(H43A,H43B), C44A(H44A,
 H44B), C45A(H45A,H45B), C46A(H46A,H46B), C47A(H47A,H47B), C48A(H48A,H48B),
 C49A(H49A,H49B), C50A(H50A,H50B), C51A(H51A,H51B), C52A(H52A,H52B), C35B(H35C,
 H35D), C36B(H36C,H36D), C37B(H37C,H37D), C38B(H38C,H38D), C39B(H39C,H39D),
 C40B(H40C,H40D), C41B(H41C,H41D), C42B(H42C,H42D), C43B(H43C,H43D), C44B(H44C,
 H44D), C45B(H45C,H45D), C46B(H46C,H46D), C47B(H47C,H47D), C48B(H48C,H48D),
 C49B(H49C,H49D), C50B(H50C,H50D), C51B(H51C,H51D), C52B(H52C,H52D)
5.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C6B(H6B), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15A(H15A), C16A(H16A), C15B(H15B), C16B(H16B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.788

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-3
