# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_compound3

_database_code_depnum_ccdc_archive 'CCDC 1971114'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;

# was linne39


_audit_creation_date             2018-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H17 F5 Si2'
_chemical_formula_sum            'C16 H17 F5 Si2'
_chemical_formula_weight         360.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H17 F5 Si2 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_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.
;
_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                   7.7407(3)
_cell_length_b                   9.4632(4)
_cell_length_c                   13.1078(5)
_cell_angle_alpha                74.013(3)
_cell_angle_beta                 80.178(3)
_cell_angle_gamma                67.671(4)
_cell_volume                     851.47(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      75.3940
_cell_measurement_theta_min      3.4820
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.620
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             372
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 2 -5 0.0886
-4 -4 -5 0.0916
4 4 5 0.0916
0 -1 1 0.0676
2 5 -1 0.1242
-2 0 5 0.0299
2 0 -5 0.0299
0 -5 -3 0.0697

_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.06
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
-2.9936 2.0005 -4.9983 -0.1907 1.0402 0.1152
-3.9977 -3.9954 -4.9947 -0.1389 0.3545 0.8804
3.9977 3.9954 4.9947 0.1389 -0.3545 -0.8804
-0.0012 -0.9992 1.0001 0.0988 -0.1960 0.0987
2.0026 4.9953 -1.0026 -0.2813 0.4382 -0.7293
-1.9998 0.0029 4.9978 0.7655 0.0481 0.1118
1.9998 -0.0029 -4.9978 -0.7655 -0.0481 -0.1118
-0.0031 -4.9980 -2.9956 -0.3755 -0.5411 0.6037

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14007
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.669
_diffrn_reflns_theta_min         3.517
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_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 -12.00   1.00    1.00    --  -42.33 -77.00-150.00  103
  2  ω    -71.00 -17.00   1.00    1.00    --  -42.33 -57.00-120.00   54
  3  ω   -113.00 -24.00   1.00    1.00    --  -42.33 -38.00 -60.00   89
  4  ω   -113.00 -85.00   1.00    1.00    --  -42.33 -77.00 -60.00   28
  5  ω   -109.00 -83.00   1.00    1.00    --  -42.33 -57.00-120.00   26
  6  ω   -111.00 -21.00   1.00    1.00    --  -42.33 -38.00  60.00   90
  7  ω    -37.00 -12.00   1.00    1.00    --  -42.33 -77.00 -60.00   25
  8  ω    -80.00 -11.00   1.00    1.00    --  -42.33 -77.00  30.00   69
  9  ω    -71.00 -11.00   1.00    1.00    --  -42.33 -77.00 120.00   60
 10  ω   -125.00 -37.00   1.00    1.00    --  -42.33 178.00-150.00   88
 11  ω     57.00 127.00   1.00    1.00    --   42.33 178.00-150.00   70
 12  ω      2.00  29.00   1.00    1.00    --   42.33 -99.00  60.00   27
 13  ω    -19.00  65.00   1.00    1.00    --   42.33 -38.00 150.00   84
 14  ω     83.00 178.00   1.00    1.31    --  111.00  61.00 150.00   95
 15  ω     80.00 135.00   1.00    1.31    --  111.00  77.00  30.00   55
 16  ω    125.00 155.00   1.00    1.31    --  111.00  61.00 120.00   30
 17  ω     84.00 124.00   1.00    1.31    --  111.00  61.00 -90.00   40
 18  ω     84.00 111.00   1.00    1.31    --  111.00  61.00-150.00   27
 19  ω     83.00 128.00   1.00    1.31    --  111.00  61.00  60.00   45
 20  ω     83.00 117.00   1.00    1.31    --  111.00  61.00 120.00   34
 21  ω     84.00 168.00   1.00    1.31    --  111.00  61.00 -30.00   84
 22  ω     40.00 116.00   1.00    1.31    --  111.00-125.00  30.00   76
 23  ω     85.00 123.00   1.00    1.31    --  111.00  61.00-180.00   38
 24  ω    134.00 162.00   1.00    1.31    --  111.00  61.00-150.00   28
 25  ω     50.00 104.00   1.00    1.31    --  111.00 -94.00  30.00   54
 26  ω    135.00 172.00   1.00    1.31    --  111.00  61.00 -90.00   37
 27  ω     80.00 107.00   1.00    1.31    --  111.00  77.00 120.00   27
 28  ω     84.00 160.00   1.00    1.31    --  111.00  61.00 -60.00   76
 29  ω     80.00 107.00   1.00    1.31    --  111.00  77.00 -60.00   27
 30  ω     85.00 120.00   1.00    1.31    --  111.00  61.00   0.00   35
 31  ω     41.00 135.00   1.00    1.31    --  111.00 -45.00 120.00   94
 32  ω     33.00 109.00   1.00    1.31    --  111.00 -94.00 150.00   76
 33  ω     80.00 156.00   1.00    1.31    --  111.00  77.00   0.00   76
 34  ω    113.00 175.00   1.00    1.31    --  111.00  77.00  90.00   62
 35  ω     81.00 107.00   1.00    1.31    --  111.00  77.00  90.00   26
 36  ω     83.00 111.00   1.00    1.31    --  111.00  61.00  90.00   28
 37  ω     80.00 178.00   1.00    1.31    --  111.00  77.00  60.00   98
 38  ω     84.00 111.00   1.00    1.31    --  111.00  61.00  30.00   27
 39  ω     81.00 108.00   1.00    1.31    --  111.00  77.00 150.00   27
 40  ω     80.00 106.00   1.00    1.31    --  111.00  77.00 -30.00   26
 41  ω     53.00 118.00   1.00    1.31    --  111.00-125.00 -60.00   65
 42  ω     80.00 177.00   1.00    1.31    --  111.00  77.00-180.00   97
 43  ω     85.00 111.00   1.00    1.31    --  111.00  61.00-120.00   26
 44  ω     80.00 107.00   1.00    1.31    --  111.00  77.00 -90.00   27
 45  ω     81.00 108.00   1.00    1.31    --  111.00-125.00 -90.00   27
 46  ω     80.00 177.00   1.00    1.31    --  111.00  77.00-120.00   97
 47  ω     33.00 103.00   1.00    1.31    --  111.00 -94.00  90.00   70
 48  ω    147.00 176.00   1.00    1.31    --  111.00 125.00  60.00   29
 49  ω     87.00 121.00   1.00    1.31    --  111.00  51.00-126.56   34
 50  ω     85.00 122.00   1.00    1.31    --  111.00  53.00-120.31   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1111014000
_diffrn_orient_matrix_UB_12      0.0100398000
_diffrn_orient_matrix_UB_13      0.1087046000
_diffrn_orient_matrix_UB_21      -0.1612438000
_diffrn_orient_matrix_UB_22      0.1413239000
_diffrn_orient_matrix_UB_23      -0.0549757000
_diffrn_orient_matrix_UB_31      -0.0905767000
_diffrn_orient_matrix_UB_32      -0.1124578000
_diffrn_orient_matrix_UB_33      -0.0138153000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                3312
_reflns_number_total             3496
_reflns_odcompleteness_completeness 99.58
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.043
_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     212
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.038
_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)+(0.0447P)²+0.2638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.62849(4) 0.46397(4) 0.74330(2) 0.01775(9) Uani 1 1 d . . . . .
Si2 Si 0.90481(4) 0.49707(4) 0.76276(2) 0.01890(9) Uani 1 1 d . . . . .
F1 F 0.26625(10) 0.67392(9) 0.86345(5) 0.02622(17) Uani 1 1 d . . . . .
F2 F 0.00271(11) 0.94617(9) 0.78282(6) 0.03202(19) Uani 1 1 d . . . . .
F3 F 0.03800(11) 1.09515(9) 0.57517(6) 0.03384(19) Uani 1 1 d . . . . .
F4 F 0.34435(11) 0.97088(9) 0.44935(6) 0.02963(18) Uani 1 1 d . . . . .
F5 F 0.60844(10) 0.69592(9) 0.52726(5) 0.02529(17) Uani 1 1 d . . . . .
C1 C 0.65222(17) 0.35313(15) 0.64059(10) 0.0250(3) Uani 1 1 d . . . . .
H1A H 0.719749 0.391854 0.577559 0.037 Uiso 1 1 calc GR . . . .
H1B H 0.530054 0.367045 0.623678 0.037 Uiso 1 1 calc GR . . . .
H1C H 0.719053 0.243555 0.667788 0.037 Uiso 1 1 calc GR . . . .
C2 C 0.54561(18) 0.35940(15) 0.87387(10) 0.0252(3) Uani 1 1 d . . . . .
H2A H 0.631188 0.253176 0.891829 0.038 Uiso 1 1 calc GR . . . .
H2B H 0.423423 0.359263 0.868765 0.038 Uiso 1 1 calc GR . . . .
H2C H 0.539654 0.412065 0.928070 0.038 Uiso 1 1 calc GR . . . .
C3 C 0.44572(15) 0.66829(13) 0.69761(9) 0.0177(2) Uani 1 1 d . . . . .
C4 C 0.28951(16) 0.74099(14) 0.75926(9) 0.0194(2) Uani 1 1 d . . . . .
C5 C 0.15158(16) 0.88219(14) 0.72001(10) 0.0225(2) Uani 1 1 d . . . . .
C6 C 0.16938(17) 0.95814(14) 0.61484(10) 0.0234(2) Uani 1 1 d . . . . .
C7 C 0.32452(17) 0.89445(14) 0.55093(9) 0.0221(2) Uani 1 1 d . . . . .
C8 C 0.45823(16) 0.75257(14) 0.59310(9) 0.0194(2) Uani 1 1 d . . . . .
C9 C 0.84705(18) 0.61833(16) 0.86389(11) 0.0281(3) Uani 1 1 d . . . . .
H9A H 0.761025 0.721512 0.836228 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.959644 0.626036 0.879242 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.790936 0.569494 0.927944 0.042 Uiso 1 1 calc GR . . . .
C10 C 1.00149(18) 0.59571(16) 0.63415(10) 0.0272(3) Uani 1 1 d . . . . .
H10A H 1.014497 0.540002 0.580533 0.041 Uiso 1 1 calc GR . . . .
H10B H 1.121764 0.595770 0.643558 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.917775 0.701918 0.612434 0.041 Uiso 1 1 calc GR . . . .
C11 C 1.08380(15) 0.29872(14) 0.81364(9) 0.0186(2) Uani 1 1 d . . . . .
C12 C 1.23354(17) 0.22485(15) 0.74740(9) 0.0220(2) Uani 1 1 d . . . . .
H12 H 1.242668 0.272962 0.675542 0.026 Uiso 1 1 calc R . . . .
C13 C 1.36914(17) 0.08057(15) 0.78712(10) 0.0249(3) Uani 1 1 d . . . . .
H13 H 1.467964 0.033853 0.741887 0.030 Uiso 1 1 calc R . . . .
C14 C 1.35717(18) 0.00648(15) 0.89383(10) 0.0267(3) Uani 1 1 d . . . . .
H14 H 1.448217 -0.089347 0.920467 0.032 Uiso 1 1 calc R . . . .
C15 C 1.20864(19) 0.07617(16) 0.96055(10) 0.0282(3) Uani 1 1 d . . . . .
H15 H 1.199074 0.026342 1.032017 0.034 Uiso 1 1 calc R . . . .
C16 C 1.07373(17) 0.22054(15) 0.92091(9) 0.0236(2) Uani 1 1 d . . . . .
H16 H 0.974822 0.266074 0.966555 0.028 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si2 2.3403(4) . ?
Si1 C1 1.8691(12) . ?
Si1 C2 1.8695(12) . ?
Si1 C3 1.9161(12) . ?
Si2 C9 1.8761(13) . ?
Si2 C10 1.8726(13) . ?
Si2 C11 1.8808(12) . ?
F1 C4 1.3512(13) . ?
F2 C5 1.3391(13) . ?
F3 C6 1.3390(14) . ?
F4 C7 1.3431(13) . ?
F5 C8 1.3502(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.3890(16) . ?
C3 C8 1.3905(15) . ?
C4 C5 1.3838(17) . ?
C5 C6 1.3785(17) . ?
C6 C7 1.3755(17) . ?
C7 C8 1.3820(17) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.4005(16) . ?
C11 C16 1.4013(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.3939(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.3862(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.3857(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.3918(18) . ?
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 Si2 114.05(4) . . ?
C1 Si1 C2 108.76(6) . . ?
C1 Si1 C3 106.56(5) . . ?
C2 Si1 Si2 109.37(4) . . ?
C2 Si1 C3 110.31(5) . . ?
C3 Si1 Si2 107.74(4) . . ?
C9 Si2 Si1 106.95(4) . . ?
C9 Si2 C11 109.51(5) . . ?
C10 Si2 Si1 112.09(4) . . ?
C10 Si2 C9 110.40(6) . . ?
C10 Si2 C11 109.10(6) . . ?
C11 Si2 Si1 108.75(4) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Si1 125.46(9) . . ?
C4 C3 C8 114.56(10) . . ?
C8 C3 Si1 119.89(8) . . ?
F1 C4 C3 120.07(10) . . ?
F1 C4 C5 116.45(10) . . ?
C5 C4 C3 123.48(11) . . ?
F2 C5 C4 120.97(11) . . ?
F2 C5 C6 119.83(11) . . ?
C6 C5 C4 119.20(11) . . ?
F3 C6 C5 120.27(11) . . ?
F3 C6 C7 119.85(11) . . ?
C7 C6 C5 119.87(11) . . ?
F4 C7 C6 119.80(11) . . ?
F4 C7 C8 121.15(11) . . ?
C6 C7 C8 119.04(11) . . ?
F5 C8 C3 119.57(10) . . ?
F5 C8 C7 116.65(10) . . ?
C7 C8 C3 123.77(11) . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Si2 121.89(9) . . ?
C12 C11 C16 117.41(11) . . ?
C16 C11 Si2 120.69(9) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.25(11) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.22(11) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.56(11) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.18(11) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.3 . . ?
C15 C16 C11 121.38(11) . . ?
C15 C16 H16 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
Si1 Si2 C11 C12 104.54(9) . . . . ?
Si1 Si2 C11 C16 -76.81(10) . . . . ?
Si1 C3 C4 F1 6.48(16) . . . . ?
Si1 C3 C4 C5 -173.59(9) . . . . ?
Si1 C3 C8 F5 -5.98(15) . . . . ?
Si1 C3 C8 C7 174.36(9) . . . . ?
Si2 C11 C12 C13 177.51(9) . . . . ?
Si2 C11 C16 C15 -177.79(10) . . . . ?
F1 C4 C5 F2 -0.84(17) . . . . ?
F1 C4 C5 C6 178.61(11) . . . . ?
F2 C5 C6 F3 -0.33(18) . . . . ?
F2 C5 C6 C7 178.40(11) . . . . ?
F3 C6 C7 F4 0.70(18) . . . . ?
F3 C6 C7 C8 -179.69(11) . . . . ?
F4 C7 C8 F5 0.14(17) . . . . ?
F4 C7 C8 C3 179.82(11) . . . . ?
C3 C4 C5 F2 179.23(11) . . . . ?
C3 C4 C5 C6 -1.32(19) . . . . ?
C4 C3 C8 F5 177.31(10) . . . . ?
C4 C3 C8 C7 -2.36(17) . . . . ?
C4 C5 C6 F3 -179.78(11) . . . . ?
C4 C5 C6 C7 -1.05(19) . . . . ?
C5 C6 C7 F4 -178.04(11) . . . . ?
C5 C6 C7 C8 1.57(19) . . . . ?
C6 C7 C8 F5 -179.46(10) . . . . ?
C6 C7 C8 C3 0.21(19) . . . . ?
C8 C3 C4 F1 -177.02(10) . . . . ?
C8 C3 C4 C5 2.91(17) . . . . ?
C9 Si2 C11 C12 -138.92(10) . . . . ?
C9 Si2 C11 C16 39.73(11) . . . . ?
C10 Si2 C11 C12 -17.99(11) . . . . ?
C10 Si2 C11 C16 160.66(10) . . . . ?
C11 C12 C13 C14 0.47(19) . . . . ?
C12 C11 C16 C15 0.92(18) . . . . ?
C12 C13 C14 C15 0.5(2) . . . . ?
C13 C14 C15 C16 -0.8(2) . . . . ?
C14 C15 C16 C11 0.1(2) . . . . ?
C16 C11 C12 C13 -1.18(18) . . . . ?

_olex2_date_sample_data_collection 2018-06-27
_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 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.835
####################################################################### 
# 
# 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_compound5_hexane

_database_code_depnum_ccdc_archive 'CCDC 1971116'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;

# was linne60_twin1_hklf4


_audit_creation_date             2019-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 Cl5 F5 Si2'
_chemical_formula_sum            'C16 H12 Cl5 F5 Si2'
_chemical_formula_weight         532.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H29 F29 Si29 Cl29 '
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'
F F 0.0171 0.0103 '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'

_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.
;
_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                   7.4433(4)
_cell_length_b                   15.7582(9)
_cell_length_c                   18.0844(12)
_cell_angle_alpha                89.433(5)
_cell_angle_beta                 81.593(5)
_cell_angle_gamma                80.330(5)
_cell_volume                     2068.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    60571
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.5010
_cell_measurement_theta_min      2.7740
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
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    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0462
1 -14 19 0.0542
-2 15 15 0.0855
-1 0 2 0.1138
0 -22 -1 0.0486
1 1 0 0.1070
7 -12 11 0.0919
-10 4 -9 0.1427
0 -1 25 0.0711
-7 13 -3 0.0994
-2 20 5 0.0748
0 -16 -16 0.0336

_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.118
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
0.0012 1.0006 -1.0014 -0.0497 -0.0332 0.0065
1.4240 -14.2905 19.0455 0.8219 0.5654 0.0695
-2.1610 15.2286 15.3908 0.4057 -0.7452 0.5292
-1.0014 0.0043 1.9990 0.1082 -0.0780 -0.0179
0.1886 -21.7967 -0.6592 0.2819 0.7988 -0.5314
1.0007 0.9981 -0.0003 -0.0521 0.0366 0.0780
6.8662 -12.2390 11.4855 0.3206 0.9060 0.2763
-9.5441 4.3091 -9.0950 -0.0216 -0.8213 -0.5701
0.2313 -0.7820 25.3266 0.8947 -0.0234 0.4461
-7.3592 12.9696 -3.3351 -0.0253 -0.9899 -0.1394
-2.3138 19.8567 4.9307 -0.0233 -0.8945 0.4465
0.2433 -16.2954 -16.3755 -0.3526 0.6474 -0.6757

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            113759
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.702
_diffrn_reflns_theta_min         2.611
_diffrn_ambient_environment      N~2~
_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 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  13.00   1.00   12.50    --  -17.08 -77.00 150.00  101
  2  ω    -88.00   4.00   1.00   12.50    --  -17.08 -38.00-120.00   92
  3  ω    -94.00  16.00   1.00   12.50    --  -17.08 -19.00 -30.00  110
  4  ω    -47.00  54.00   1.00   12.50    --  -17.08  77.00 -90.00  101
  5  ω    -38.00  54.00   1.00   12.50    --  -17.08  38.00  60.00   92
  6  ω    -88.00   4.00   1.00   12.50    --  -17.08 -38.00 -90.00   92
  7  ω     -8.00  85.00   1.00   12.50    --   17.08  57.00  90.00   93
  8  ω     -6.00  65.00   1.00   12.50    --   17.08-115.00-163.42   71
  9  ω      7.00  76.00   1.00   12.50    --   17.08-133.00 121.24   69
 10  ω     17.00  91.00   1.00   12.50    --   17.08-154.00  35.73   74
 11  ω   -101.00 -55.00   1.00   12.50    --  -17.08 178.00 -60.00   46
 12  ω    -35.00  17.00   1.00   12.50    --  -17.08 -86.00 116.00   52
 13  ω    -70.00 -22.00   1.00   12.50    --  -17.08 123.00-162.65   48
 14  ω    -91.00 -39.00   1.00   12.50    --  -17.08 154.00-156.17   52
 15  ω    -75.00 -27.00   1.00   12.50    --  -17.08 131.00  60.56   48
 16  ω     -1.00  69.00   1.00   12.50    --   17.08-121.00-122.16   70
 17  ω      0.00  70.00   1.00   12.50    --   17.08-123.00  72.36   70
 18  ω     -4.00  88.00   1.00   12.50    --   17.08  38.00 -30.00   92
 19  ω   -101.00 -55.00   1.00   12.50    --  -17.08 178.00  90.00   46
 20  ω    -85.00 -35.00   1.00   12.50    --  -17.08 147.00  90.48   50
 21  ω    -20.00  56.00   1.00   12.50    --   17.08 -99.00   0.00   76
 22  ω    -51.00  42.00   1.00   12.50    --   17.08 -57.00 120.00   93
 23  ω    -68.00 102.00   1.00   12.50    --   17.08   0.00-180.00  170
 24  ω     -4.00  88.00   1.00   12.50    --   17.08  38.00   0.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0377763000
_diffrn_orient_matrix_UB_12      -0.0143253000
_diffrn_orient_matrix_UB_13      0.0352289000
_diffrn_orient_matrix_UB_21      0.0723926000
_diffrn_orient_matrix_UB_22      -0.0359413000
_diffrn_orient_matrix_UB_23      -0.0026931000
_diffrn_orient_matrix_UB_31      0.0536729000
_diffrn_orient_matrix_UB_32      0.0243043000
_diffrn_orient_matrix_UB_33      0.0178729000
_diffrn_oxdiff_digest_frames     
;
01bdc549c1ca1f1204112da06cd6631cb8019047ec0
;
_diffrn_oxdiff_digest_hkl        
;
0196a740883255ad2e17a6d42e39dbca433ded
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                14778
_reflns_number_total             16736
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         16736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.053
_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)+(0.0416P)²+0.4109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0736
_refine_special_details          
'Crystal was twinned, component 2 rotated by -180.0&deg around [-0.00 -0.00 1.00] (reciprocal) or [-0.34 0.01 0.94] (direct). Hydrogen atoms were taken into account using a riding model. The methyl group of C10 showed a disorder, an idealized geometry with ratio 1:1 was applied.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8398(3)
 0.1602(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H10C(0.5) H10D(0.5) H10E(0.5) H10F(0.5)
4.a Disordered Me refined with riding coordinates:
 C10(H10A,H10B,H10C,H10D,H10E,H10F)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.21627(6) 0.54664(2) -0.02685(2) 0.01926(7) Uani 1 1 d . . . . .
Cl2 Cl 0.00889(6) 0.69561(3) 0.07558(2) 0.02347(8) Uani 1 1 d . . . . .
Cl3 Cl 0.00273(6) 0.88584(3) 0.02503(2) 0.02525(9) Uani 1 1 d . . . . .
Cl4 Cl 0.18061(6) 0.92412(2) -0.13501(2) 0.02502(9) Uani 1 1 d . . . . .
Cl5 Cl 0.38170(5) 0.77696(2) -0.24113(2) 0.01749(7) Uani 1 1 d . . . . .
Si1 Si 0.75950(6) 0.62650(3) -0.20452(2) 0.01239(8) Uani 1 1 d . . . . .
Si2 Si 0.46997(6) 0.58029(3) -0.19655(2) 0.01264(8) Uani 1 1 d . . . . .
F1 F 0.63730(13) 0.61840(6) -0.03903(5) 0.01885(19) Uani 1 1 d . . . . .
F2 F 0.52777(15) 0.74190(7) 0.06631(5) 0.0268(2) Uani 1 1 d . . . . .
F3 F 0.54529(16) 0.90931(7) 0.03136(6) 0.0314(2) Uani 1 1 d . . . . .
F4 F 0.68585(16) 0.94971(6) -0.10949(6) 0.0298(2) Uani 1 1 d . . . . .
F5 F 0.80149(14) 0.82764(6) -0.21402(5) 0.0223(2) Uani 1 1 d . . . . .
C1 C 0.7239(2) 0.71653(9) -0.13138(8) 0.0129(3) Uani 1 1 d . . . . .
C2 C 0.6549(2) 0.69999(9) -0.05832(8) 0.0143(3) Uani 1 1 d . . . . .
C3 C 0.5954(2) 0.76246(10) -0.00288(9) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.6038(2) 0.84739(10) -0.02063(9) 0.0209(3) Uani 1 1 d . . . . .
C5 C 0.6749(2) 0.86765(10) -0.09210(9) 0.0193(3) Uani 1 1 d . . . . .
C6 C 0.7347(2) 0.80285(10) -0.14571(8) 0.0160(3) Uani 1 1 d . . . . .
C7 C 0.9322(2) 0.53508(10) -0.17829(9) 0.0172(3) Uani 1 1 d . . . . .
H7A H 0.884305 0.511954 -0.130285 0.026 Uiso 1 1 calc GR . . . .
H7B H 1.047447 0.555606 -0.173964 0.026 Uiso 1 1 calc GR . . . .
H7C H 0.955276 0.489747 -0.216886 0.026 Uiso 1 1 calc GR . . . .
C8 C 0.8460(2) 0.66590(10) -0.29817(9) 0.0197(3) Uani 1 1 d . . . . .
H8A H 0.863446 0.619158 -0.335219 0.030 Uiso 1 1 calc GR . . . .
H8B H 0.963805 0.685237 -0.296507 0.030 Uiso 1 1 calc GR . . . .
H8C H 0.756283 0.714050 -0.312112 0.030 Uiso 1 1 calc GR . . . .
C9 C 0.5023(2) 0.46723(10) -0.16179(10) 0.0212(3) Uani 1 1 d . . . . .
H9A H 0.593125 0.430394 -0.197552 0.032 Uiso 1 1 calc GR . . . .
H9B H 0.384557 0.446093 -0.156444 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.545970 0.466034 -0.113177 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.3906(2) 0.57523(11) -0.28995(9) 0.0209(3) Uani 1 1 d . . . . .
H10A H 0.371496 0.633129 -0.310811 0.025 Uiso 0.5 1 calc R . P . .
H10B H 0.484291 0.537370 -0.323856 0.025 Uiso 0.5 1 calc R . P . .
H10C H 0.274656 0.552534 -0.283977 0.025 Uiso 0.5 1 calc R . P . .
H10D H 0.382133 0.515560 -0.301618 0.025 Uiso 0.5 1 calc R . P . .
H10E H 0.269338 0.611318 -0.288573 0.025 Uiso 0.5 1 calc R . P . .
H10F H 0.478973 0.596154 -0.328452 0.025 Uiso 0.5 1 calc R . P . .
C11 C 0.30144(19) 0.66424(9) -0.13144(8) 0.0119(2) Uani 1 1 d . . . . .
C12 C 0.2118(2) 0.65017(9) -0.05967(8) 0.0133(3) Uani 1 1 d . . . . .
C13 C 0.1167(2) 0.71709(10) -0.01155(8) 0.0152(3) Uani 1 1 d . . . . .
C14 C 0.1096(2) 0.80232(10) -0.03443(8) 0.0160(3) Uani 1 1 d . . . . .
C15 C 0.1901(2) 0.81933(9) -0.10614(9) 0.0155(3) Uani 1 1 d . . . . .
C16 C 0.2817(2) 0.75103(9) -0.15294(8) 0.0133(3) Uani 1 1 d . . . . .
Cl6 Cl 0.07791(6) 0.69522(2) 0.26765(2) 0.01920(7) Uani 1 1 d . . . . .
Cl7 Cl 0.12869(6) 0.54940(2) 0.38028(2) 0.02377(8) Uani 1 1 d . . . . .
Cl8 Cl 0.22794(6) 0.58373(2) 0.53606(2) 0.02361(8) Uani 1 1 d . . . . .
Cl9 Cl 0.24008(6) 0.77208(3) 0.58545(2) 0.02023(8) Uani 1 1 d . . . . .
Cl10 Cl 0.20266(5) 0.91898(2) 0.47248(2) 0.01532(7) Uani 1 1 d . . . . .
Si3 Si 0.50511(6) 0.91605(3) 0.30627(2) 0.01264(8) Uani 1 1 d . . . . .
Si4 Si 0.20391(6) 0.89107(3) 0.29862(2) 0.01223(8) Uani 1 1 d . . . . .
F6 F 0.55998(13) 0.72220(6) 0.29120(5) 0.01934(19) Uani 1 1 d . . . . .
F7 F 0.65402(15) 0.59683(6) 0.38648(6) 0.0265(2) Uani 1 1 d . . . . .
F8 F 0.75617(15) 0.63580(6) 0.51882(6) 0.0268(2) Uani 1 1 d . . . . .
F9 F 0.76614(14) 0.80238(6) 0.55356(5) 0.0235(2) Uani 1 1 d . . . . .
F10 F 0.67053(13) 0.92845(6) 0.45985(5) 0.01964(19) Uani 1 1 d . . . . .
C17 C 0.60953(19) 0.83114(9) 0.37111(8) 0.0129(3) Uani 1 1 d . . . . .
C18 C 0.6116(2) 0.74468(10) 0.35583(8) 0.0143(3) Uani 1 1 d . . . . .
C19 C 0.6594(2) 0.67881(9) 0.40386(9) 0.0167(3) Uani 1 1 d . . . . .
C20 C 0.7107(2) 0.69849(10) 0.47114(9) 0.0181(3) Uani 1 1 d . . . . .
C21 C 0.7150(2) 0.78315(10) 0.48855(8) 0.0157(3) Uani 1 1 d . . . . .
C22 C 0.6653(2) 0.84713(9) 0.43910(8) 0.0142(3) Uani 1 1 d . . . . .
C23 C 0.6488(2) 0.89746(11) 0.21210(9) 0.0200(3) Uani 1 1 d . . . . .
H23A H 0.654102 0.837870 0.195743 0.030 Uiso 1 1 calc GR . . . .
H23B H 0.773640 0.907911 0.215102 0.030 Uiso 1 1 calc GR . . . .
H23C H 0.593778 0.936865 0.176144 0.030 Uiso 1 1 calc GR . . . .
C24 C 0.4967(2) 1.02871(10) 0.33919(9) 0.0190(3) Uani 1 1 d . . . . .
H24A H 0.432325 1.068979 0.306273 0.028 Uiso 1 1 calc GR . . . .
H24B H 0.622455 1.040113 0.338219 0.028 Uiso 1 1 calc GR . . . .
H24C H 0.430906 1.036195 0.390361 0.028 Uiso 1 1 calc GR . . . .
C25 C 0.2086(2) 0.85963(11) 0.19910(9) 0.0203(3) Uani 1 1 d . . . . .
H25A H 0.244900 0.905738 0.166455 0.030 Uiso 1 1 calc GR . . . .
H25B H 0.085774 0.850086 0.191475 0.030 Uiso 1 1 calc GR . . . .
H25C H 0.297464 0.806548 0.187081 0.030 Uiso 1 1 calc GR . . . .
C26 C 0.0269(2) 0.99049(10) 0.31961(10) 0.0211(3) Uani 1 1 d . . . . .
H26A H 0.050449 1.019895 0.363828 0.032 Uiso 1 1 calc GR . . . .
H26B H -0.096098 0.974601 0.329217 0.032 Uiso 1 1 calc GR . . . .
H26C H 0.033637 1.029015 0.276788 0.032 Uiso 1 1 calc GR . . . .
C27 C 0.16098(19) 0.80231(9) 0.37010(8) 0.0118(2) Uani 1 1 d . . . . .
C28 C 0.1362(2) 0.71859(9) 0.35334(8) 0.0129(3) Uani 1 1 d . . . . .
C29 C 0.1545(2) 0.65175(9) 0.40423(8) 0.0149(3) Uani 1 1 d . . . . .
C30 C 0.1921(2) 0.66695(9) 0.47549(8) 0.0153(3) Uani 1 1 d . . . . .
C31 C 0.2030(2) 0.75093(10) 0.49636(8) 0.0141(3) Uani 1 1 d . . . . .
C32 C 0.18619(19) 0.81606(9) 0.44414(8) 0.0120(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C12 1.7272(15) . ?
Cl2 C13 1.7181(15) . ?
Cl3 C14 1.7166(15) . ?
Cl4 C15 1.7201(15) . ?
Cl5 C16 1.7338(15) . ?
Si1 Si2 2.3727(6) . ?
Si1 C1 1.9080(15) . ?
Si1 C7 1.8695(16) . ?
Si1 C8 1.8609(16) . ?
Si2 C9 1.8722(16) . ?
Si2 C10 1.8756(16) . ?
Si2 C11 1.9369(15) . ?
F1 C2 1.3514(17) . ?
F2 C3 1.3365(18) . ?
F3 C4 1.3348(18) . ?
F4 C5 1.3407(18) . ?
F5 C6 1.3424(18) . ?
C1 C2 1.385(2) . ?
C1 C6 1.396(2) . ?
C2 C3 1.383(2) . ?
C3 C4 1.383(2) . ?
C4 C5 1.379(2) . ?
C5 C6 1.386(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C11 C12 1.403(2) . ?
C11 C16 1.408(2) . ?
C12 C13 1.399(2) . ?
C13 C14 1.396(2) . ?
C14 C15 1.390(2) . ?
C15 C16 1.394(2) . ?
Cl6 C28 1.7284(14) . ?
Cl7 C29 1.7229(15) . ?
Cl8 C30 1.7118(15) . ?
Cl9 C31 1.7188(15) . ?
Cl10 C32 1.7348(14) . ?
Si3 Si4 2.3640(6) . ?
Si3 C17 1.9119(15) . ?
Si3 C23 1.8711(17) . ?
Si3 C24 1.8663(16) . ?
Si4 C25 1.8653(16) . ?
Si4 C26 1.8727(17) . ?
Si4 C27 1.9296(15) . ?
F6 C18 1.3508(17) . ?
F7 C19 1.3409(17) . ?
F8 C20 1.3379(18) . ?
F9 C21 1.3399(17) . ?
F10 C22 1.3473(16) . ?
C17 C18 1.390(2) . ?
C17 C22 1.392(2) . ?
C18 C19 1.381(2) . ?
C19 C20 1.381(2) . ?
C20 C21 1.380(2) . ?
C21 C22 1.381(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.4043(19) . ?
C27 C32 1.4029(19) . ?
C28 C29 1.394(2) . ?
C29 C30 1.390(2) . ?
C30 C31 1.398(2) . ?
C31 C32 1.390(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 Si2 105.14(5) . . ?
C7 Si1 Si2 108.62(5) . . ?
C7 Si1 C1 109.12(7) . . ?
C8 Si1 Si2 114.44(6) . . ?
C8 Si1 C1 110.26(7) . . ?
C8 Si1 C7 109.10(8) . . ?
C9 Si2 Si1 106.82(6) . . ?
C9 Si2 C10 106.08(8) . . ?
C9 Si2 C11 115.75(7) . . ?
C10 Si2 Si1 112.74(6) . . ?
C10 Si2 C11 110.68(7) . . ?
C11 Si2 Si1 104.88(4) . . ?
C2 C1 Si1 118.67(11) . . ?
C2 C1 C6 114.64(13) . . ?
C6 C1 Si1 125.98(11) . . ?
F1 C2 C1 119.13(13) . . ?
F1 C2 C3 116.52(13) . . ?
C3 C2 C1 124.31(14) . . ?
F2 C3 C2 121.04(14) . . ?
F2 C3 C4 120.25(14) . . ?
C4 C3 C2 118.70(15) . . ?
F3 C4 C3 120.16(15) . . ?
F3 C4 C5 120.18(15) . . ?
C5 C4 C3 119.65(14) . . ?
F4 C5 C4 120.01(14) . . ?
F4 C5 C6 120.31(15) . . ?
C4 C5 C6 119.68(14) . . ?
F5 C6 C1 120.80(13) . . ?
F5 C6 C5 116.21(13) . . ?
C5 C6 C1 122.98(14) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C12 C11 Si2 126.89(11) . . ?
C12 C11 C16 114.83(13) . . ?
C16 C11 Si2 117.79(11) . . ?
C11 C12 Cl1 120.16(11) . . ?
C13 C12 Cl1 116.87(11) . . ?
C13 C12 C11 122.97(13) . . ?
C12 C13 Cl2 120.74(11) . . ?
C14 C13 Cl2 119.56(12) . . ?
C14 C13 C12 119.69(14) . . ?
C13 C14 Cl3 120.66(12) . . ?
C15 C14 Cl3 119.92(12) . . ?
C15 C14 C13 119.41(14) . . ?
C14 C15 Cl4 119.72(12) . . ?
C14 C15 C16 119.31(14) . . ?
C16 C15 Cl4 120.95(12) . . ?
C11 C16 Cl5 119.43(11) . . ?
C15 C16 Cl5 116.88(11) . . ?
C15 C16 C11 123.66(14) . . ?
C17 Si3 Si4 107.10(5) . . ?
C23 Si3 Si4 109.32(5) . . ?
C23 Si3 C17 106.96(7) . . ?
C24 Si3 Si4 109.93(5) . . ?
C24 Si3 C17 113.28(7) . . ?
C24 Si3 C23 110.13(8) . . ?
C25 Si4 Si3 105.08(5) . . ?
C25 Si4 C26 107.80(8) . . ?
C25 Si4 C27 114.92(7) . . ?
C26 Si4 Si3 112.31(5) . . ?
C26 Si4 C27 111.19(7) . . ?
C27 Si4 Si3 105.46(5) . . ?
C18 C17 Si3 119.01(11) . . ?
C18 C17 C22 114.48(13) . . ?
C22 C17 Si3 126.01(11) . . ?
F6 C18 C17 119.21(13) . . ?
F6 C18 C19 116.72(13) . . ?
C19 C18 C17 124.05(14) . . ?
F7 C19 C18 121.03(14) . . ?
F7 C19 C20 119.95(14) . . ?
C20 C19 C18 119.01(14) . . ?
F8 C20 C19 120.07(14) . . ?
F8 C20 C21 120.49(14) . . ?
C21 C20 C19 119.44(14) . . ?
F9 C21 C20 119.58(13) . . ?
F9 C21 C22 120.72(13) . . ?
C20 C21 C22 119.69(14) . . ?
F10 C22 C17 120.00(13) . . ?
F10 C22 C21 116.70(13) . . ?
C21 C22 C17 123.30(13) . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Si4 126.01(11) . . ?
C32 C27 Si4 117.96(10) . . ?
C32 C27 C28 115.14(13) . . ?
C27 C28 Cl6 120.32(11) . . ?
C29 C28 Cl6 117.31(11) . . ?
C29 C28 C27 122.37(13) . . ?
C28 C29 Cl7 120.70(11) . . ?
C30 C29 Cl7 118.92(12) . . ?
C30 C29 C28 120.38(13) . . ?
C29 C30 Cl8 120.36(11) . . ?
C29 C30 C31 118.93(13) . . ?
C31 C30 Cl8 120.70(11) . . ?
C30 C31 Cl9 119.79(11) . . ?
C32 C31 Cl9 120.91(11) . . ?
C32 C31 C30 119.30(13) . . ?
C27 C32 Cl10 118.92(11) . . ?
C31 C32 Cl10 117.56(11) . . ?
C31 C32 C27 123.50(13) . . ?

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 C12 C13 Cl2 -0.47(17) . . . . ?
Cl1 C12 C13 C14 179.33(11) . . . . ?
Cl2 C13 C14 Cl3 2.78(18) . . . . ?
Cl2 C13 C14 C15 -177.25(12) . . . . ?
Cl3 C14 C15 Cl4 -0.46(18) . . . . ?
Cl3 C14 C15 C16 177.85(12) . . . . ?
Cl4 C15 C16 Cl5 -0.84(18) . . . . ?
Cl4 C15 C16 C11 177.05(11) . . . . ?
Si1 C1 C2 F1 8.43(19) . . . . ?
Si1 C1 C2 C3 -169.22(12) . . . . ?
Si1 C1 C6 F5 -10.8(2) . . . . ?
Si1 C1 C6 C5 167.79(12) . . . . ?
Si2 C11 C12 Cl1 -10.74(18) . . . . ?
Si2 C11 C12 C13 169.05(11) . . . . ?
Si2 C11 C16 Cl5 8.87(16) . . . . ?
Si2 C11 C16 C15 -168.97(12) . . . . ?
F1 C2 C3 F2 1.3(2) . . . . ?
F1 C2 C3 C4 -177.51(14) . . . . ?
F2 C3 C4 F3 0.3(2) . . . . ?
F2 C3 C4 C5 179.62(15) . . . . ?
F3 C4 C5 F4 0.2(2) . . . . ?
F3 C4 C5 C6 -179.79(15) . . . . ?
F4 C5 C6 F5 -0.2(2) . . . . ?
F4 C5 C6 C1 -178.86(14) . . . . ?
C1 C2 C3 F2 179.03(14) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C1 C6 F5 179.09(13) . . . . ?
C2 C1 C6 C5 -2.3(2) . . . . ?
C2 C3 C4 F3 179.16(15) . . . . ?
C2 C3 C4 C5 -1.5(2) . . . . ?
C3 C4 C5 F4 -179.10(15) . . . . ?
C3 C4 C5 C6 0.9(2) . . . . ?
C4 C5 C6 F5 179.77(14) . . . . ?
C4 C5 C6 C1 1.1(2) . . . . ?
C6 C1 C2 F1 179.33(13) . . . . ?
C6 C1 C2 C3 1.7(2) . . . . ?
C11 C12 C13 Cl2 179.73(11) . . . . ?
C11 C12 C13 C14 -0.5(2) . . . . ?
C12 C11 C16 Cl5 -178.63(10) . . . . ?
C12 C11 C16 C15 3.5(2) . . . . ?
C12 C13 C14 Cl3 -177.03(11) . . . . ?
C12 C13 C14 C15 2.9(2) . . . . ?
C13 C14 C15 Cl4 179.56(12) . . . . ?
C13 C14 C15 C16 -2.1(2) . . . . ?
C14 C15 C16 Cl5 -179.13(11) . . . . ?
C14 C15 C16 C11 -1.2(2) . . . . ?
C16 C11 C12 Cl1 177.56(11) . . . . ?
C16 C11 C12 C13 -2.7(2) . . . . ?
Cl6 C28 C29 Cl7 2.57(18) . . . . ?
Cl6 C28 C29 C30 -176.82(12) . . . . ?
Cl7 C29 C30 Cl8 4.45(18) . . . . ?
Cl7 C29 C30 C31 -176.49(12) . . . . ?
Cl8 C30 C31 Cl9 -3.59(18) . . . . ?
Cl8 C30 C31 C32 175.46(12) . . . . ?
Cl9 C31 C32 Cl10 -0.39(18) . . . . ?
Cl9 C31 C32 C27 178.16(11) . . . . ?
Si3 C17 C18 F6 7.65(18) . . . . ?
Si3 C17 C18 C19 -170.62(12) . . . . ?
Si3 C17 C22 F10 -8.8(2) . . . . ?
Si3 C17 C22 C21 170.37(12) . . . . ?
Si4 C27 C28 Cl6 -18.33(18) . . . . ?
Si4 C27 C28 C29 162.57(12) . . . . ?
Si4 C27 C32 Cl10 14.35(16) . . . . ?
Si4 C27 C32 C31 -164.19(12) . . . . ?
F6 C18 C19 F7 0.0(2) . . . . ?
F6 C18 C19 C20 -179.10(14) . . . . ?
F7 C19 C20 F8 0.4(2) . . . . ?
F7 C19 C20 C21 -179.75(14) . . . . ?
F8 C20 C21 F9 0.4(2) . . . . ?
F8 C20 C21 C22 -179.14(14) . . . . ?
F9 C21 C22 F10 -0.2(2) . . . . ?
F9 C21 C22 C17 -179.43(14) . . . . ?
C17 C18 C19 F7 178.29(14) . . . . ?
C17 C18 C19 C20 -0.8(2) . . . . ?
C18 C17 C22 F10 179.45(13) . . . . ?
C18 C17 C22 C21 -1.4(2) . . . . ?
C18 C19 C20 F8 179.49(14) . . . . ?
C18 C19 C20 C21 -0.6(2) . . . . ?
C19 C20 C21 F9 -179.50(14) . . . . ?
C19 C20 C21 C22 1.0(2) . . . . ?
C20 C21 C22 F10 179.27(14) . . . . ?
C20 C21 C22 C17 0.1(2) . . . . ?
C22 C17 C18 F6 -179.98(13) . . . . ?
C22 C17 C18 C19 1.8(2) . . . . ?
C27 C28 C29 Cl7 -178.30(11) . . . . ?
C27 C28 C29 C30 2.3(2) . . . . ?
C28 C27 C32 Cl10 -175.75(11) . . . . ?
C28 C27 C32 C31 5.7(2) . . . . ?
C28 C29 C30 Cl8 -176.15(12) . . . . ?
C28 C29 C30 C31 2.9(2) . . . . ?
C29 C30 C31 Cl9 177.36(12) . . . . ?
C29 C30 C31 C32 -3.6(2) . . . . ?
C30 C31 C32 Cl10 -179.43(11) . . . . ?
C30 C31 C32 C27 -0.9(2) . . . . ?
C32 C27 C28 Cl6 172.70(11) . . . . ?
C32 C27 C28 C29 -6.4(2) . . . . ?

_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 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.718
_oxdiff_exptl_absorpt_spherical_max 0.833
_oxdiff_exptl_absorpt_spherical_min 0.831
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8398(3) 8140 116411 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1602(3) 0 116411 nmt -0.9998 0.0001 0.0003 0.0023 -0.9999 0.0008 -0.7237
0.0288 1.0008

_twin_special_details            
;
Component 2 rotated by -179.9967° 
 around [-0.00 -0.00 1.00] (reciprocal) or [-0.34 0.01 0.94] (direct)
;
####################################################################### 
# 
# 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_compound4

_database_code_depnum_ccdc_archive 'CCDC 1971115'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;

# was linne65


_audit_creation_date             2019-05-15
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H17 Cl5 Si2'
_chemical_formula_sum            'C16 H17 Cl5 Si2'
_chemical_formula_weight         442.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H17Cl5Si2
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'

_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.
;
_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                   9.0639(3)
_cell_length_b                   9.3355(3)
_cell_length_c                   13.4071(4)
_cell_angle_alpha                94.436(2)
_cell_angle_beta                 104.175(3)
_cell_angle_gamma                113.509(3)
_cell_volume                     988.89(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9262
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.4590
_cell_measurement_theta_min      2.4220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
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    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 2 0.2103
-12 2 9 0.1014
-1 3 17 0.0082
-1 2 -1 0.3312
9 4 -2 0.1328
1 -1 0 0.1457
1 -3 -17 0.0361

_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.044
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
-0.9983 -1.9902 2.0032 0.0925 0.1635 -0.1145
-12.1790 2.4517 8.9745 0.3074 0.8725 0.3798
-0.5682 3.1388 16.7357 -0.8530 0.5218 0.0089
-0.9956 1.9910 -0.9981 0.0000 -0.0273 0.1581
9.3548 4.0341 -2.3354 -0.7599 -0.6500 0.0089
0.9958 -0.9960 -0.0008 -0.0124 -0.0288 -0.0871
0.5682 -3.1388 -16.7357 0.8530 -0.5218 -0.0089

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22666
_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         30.033
_diffrn_reflns_theta_min         1.598
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  -1.00   1.00   22.50    --  -23.50 -38.00-180.00   93
  2  ω      6.00  93.00   1.00   22.50    --   24.79  57.00 120.00   87
  3  ω    -20.00  65.00   1.00   22.50    --   24.79 -99.00-180.00   85
  4  ω    -44.00  43.00   1.00   22.50    --   24.79 -57.00-150.00   87
  5  ω    -44.00  53.00   1.00   22.50    --   24.79 -77.00 150.00   97
  6  ω     -4.00  94.00   1.00   22.50    --   24.79  77.00-180.00   98
  7  ω      6.00  93.00   1.00   22.50    --   24.79  57.00 -60.00   87
  8  ω    -20.00  65.00   1.00   22.50    --   24.79 -99.00 -30.00   85
  9  ω     35.00  99.00   1.00   22.50    --   24.79 178.00  90.00   64
 10  ω    -10.00  71.00   1.00   22.50    --   24.79-110.00  94.00   81
 11  ω     -3.00  88.00   1.00   22.50    --   24.79  77.00   0.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0680040000
_diffrn_orient_matrix_UB_12      -0.0554912000
_diffrn_orient_matrix_UB_13      -0.0428698000
_diffrn_orient_matrix_UB_21      -0.0513686000
_diffrn_orient_matrix_UB_22      -0.0225158000
_diffrn_orient_matrix_UB_23      0.0336604000
_diffrn_orient_matrix_UB_31      -0.0277136000
_diffrn_orient_matrix_UB_32      0.0597489000
_diffrn_orient_matrix_UB_33      -0.0116158000
_diffrn_oxdiff_digest_frames     
;
017d6c50bdc61a62f4c7ca4da8d651ac0c009596558
;
_diffrn_oxdiff_digest_hkl        
;
01e6e059847989d5267026018138a4bbd6fba9
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                4816
_reflns_number_total             5777
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_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 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5777
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.019
_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)+(0.0346P)²+0.3420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          
'Hydrogen atoms were refined isotropically. The C6Cl5 group is disordered in ratio 89:11. All 1,2 and 1,3 distances of disordered parts were restrained to be same, the Ueq values of neighbouring atoms were constrained to be same pair wisely.'
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(Cl1B)
Uanis(Cl2) = Uanis(Cl2B)
Uanis(Cl5) = Uanis(Cl5B)
Uanis(Cl4) = Uanis(Cl4B)
Uanis(C12) = Uanis(C12B)
Uanis(C13) = Uanis(C13B)
Uanis(C15) = Uanis(C15B)
Uanis(C16) = Uanis(C16B)
Uanis(Cl3B) = Uanis(Cl3)
Uanis(C14) = Uanis(C14B)
2. Same fragment restrains
{C12, C13, C14, C15, C16, Cl1, Cl2, Cl3, Cl4, Cl5} sigma for 1-2: 0.02, 1-3:
0.04
as
{C12B, C13B, C14B, C15B, C16B, Cl1B, Cl2B, Cl3B, Cl4B, Cl5B}
3. Others
 Sof(C12B)=Sof(C13B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=Sof(Cl1B)=Sof(Cl2B)=
 Sof(Cl3B)=Sof(Cl4B)=Sof(Cl5B)=1-FVAR(1)
 Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=
 Sof(Cl4)=Sof(Cl5)=FVAR(1)
;
_atom_sites_solution_hydrogens   difmap
_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
C12 C 0.0541(11) 0.4373(6) 0.2230(6) 0.0163(8) Uani 0.891(5) 1 d D . P A 1
C13 C 0.1229(17) 0.5410(8) 0.1601(8) 0.0171(5) Uani 0.891(5) 1 d D . P A 1
C14 C 0.2017(6) 0.4982(3) 0.0941(3) 0.0158(6) Uani 0.891(5) 1 d D . P A 1
C15 C 0.2081(7) 0.3515(3) 0.0914(4) 0.0166(6) Uani 0.891(5) 1 d D . P A 1
C16 C 0.1415(5) 0.2521(3) 0.1573(3) 0.0154(6) Uani 0.891(5) 1 d D . P A 1
Cl1 Cl -0.05415(17) 0.49306(15) 0.29672(10) 0.02651(18) Uani 0.891(5) 1 d D . P
A 1
Cl2 Cl 0.1092(2) 0.71959(16) 0.16166(12) 0.0277(2) Uani 0.891(5) 1 d D . P A 1
Cl3 Cl 0.28666(17) 0.62358(15) 0.01543(10) 0.02448(18) Uani 0.891(5) 1 d D . P
A 1
Cl4 Cl 0.30767(16) 0.29941(17) 0.01110(6) 0.02575(18) Uani 0.891(5) 1 d D . P A
1
Cl5 Cl 0.1538(3) 0.07162(11) 0.14760(6) 0.0323(3) Uani 0.891(5) 1 d D . P A 1
Si2 Si -0.00666(5) 0.17735(5) 0.33431(3) 0.01615(9) Uani 1 1 d . . . . .
Si1 Si -0.30460(5) 0.06222(5) 0.28644(3) 0.01736(9) Uani 1 1 d . . . . .
C1 C -0.38183(18) -0.14771(17) 0.31066(11) 0.0172(3) Uani 1 1 d . . . . .
C2 C -0.3571(2) -0.26453(19) 0.25421(12) 0.0217(3) Uani 1 1 d . . . . .
H2 H -0.302(2) -0.239(2) 0.2058(14) 0.023(5) Uiso 1 1 d . . . . .
C3 C -0.4168(2) -0.42057(19) 0.26998(13) 0.0241(3) Uani 1 1 d . . . . .
H3 H -0.400(2) -0.496(2) 0.2267(16) 0.031(5) Uiso 1 1 d . . . . .
C4 C -0.5025(2) -0.46318(19) 0.34304(14) 0.0251(3) Uani 1 1 d . . . . .
H4 H -0.543(2) -0.568(2) 0.3546(15) 0.030(5) Uiso 1 1 d . . . . .
C5 C -0.5287(2) -0.3503(2) 0.40042(14) 0.0259(3) Uani 1 1 d . . . . .
H5 H -0.591(2) -0.376(2) 0.4527(15) 0.028(5) Uiso 1 1 d . . . . .
C6 C -0.4687(2) -0.19452(19) 0.38390(13) 0.0219(3) Uani 1 1 d . . . . .
H6 H -0.483(2) -0.119(2) 0.4265(15) 0.027(5) Uiso 1 1 d . . . . .
C7 C -0.3751(3) 0.1763(2) 0.36995(17) 0.0313(4) Uani 1 1 d . . . . .
H7A H -0.325(3) 0.182(2) 0.4439(18) 0.039(6) Uiso 1 1 d . . . . .
H7B H -0.495(3) 0.126(3) 0.3536(18) 0.049(7) Uiso 1 1 d . . . . .
H7C H -0.340(3) 0.286(3) 0.3575(19) 0.055(7) Uiso 1 1 d . . . . .
C8 C -0.3950(2) 0.0592(2) 0.14475(15) 0.0311(4) Uani 1 1 d . . . . .
H8A H -0.358(3) 0.006(3) 0.1023(18) 0.044(6) Uiso 1 1 d . . . . .
H8B H -0.514(3) 0.011(3) 0.1228(17) 0.044(6) Uiso 1 1 d . . . . .
H8C H -0.358(3) 0.166(3) 0.1362(18) 0.047(6) Uiso 1 1 d . . . . .
C9 C 0.0912(3) 0.3188(2) 0.46468(14) 0.0270(4) Uani 1 1 d . . . . .
H9A H 0.041(4) 0.379(3) 0.475(2) 0.080(10) Uiso 1 1 d . . . . .
H9B H 0.085(4) 0.266(3) 0.518(2) 0.077(9) Uiso 1 1 d . . . . .
H9C H 0.196(4) 0.381(4) 0.476(2) 0.093(11) Uiso 1 1 d . . . . .
C10 C 0.0734(2) 0.0223(2) 0.35796(15) 0.0270(4) Uani 1 1 d . . . . .
H10A H 0.195(3) 0.068(2) 0.3748(15) 0.029(5) Uiso 1 1 d . . . . .
H10B H 0.021(3) -0.071(3) 0.3036(17) 0.035(6) Uiso 1 1 d . . . . .
H10C H 0.052(3) -0.008(3) 0.4200(18) 0.046(6) Uiso 1 1 d . . . . .
C11 C 0.06619(18) 0.29376(16) 0.22869(11) 0.0150(3) Uani 1 1 d . . . . .
C12B C 0.070(11) 0.453(6) 0.226(5) 0.0163(8) Uani 0.109(5) 1 d D . P A 2
C13B C 0.125(15) 0.536(7) 0.151(7) 0.0171(5) Uani 0.109(5) 1 d D . P A 2
C14B C 0.188(6) 0.476(3) 0.082(3) 0.0158(6) Uani 0.109(5) 1 d D . P A 2
C15B C 0.190(7) 0.329(4) 0.090(4) 0.0166(6) Uani 0.109(5) 1 d D . P A 2
C16B C 0.113(6) 0.242(3) 0.157(3) 0.0154(6) Uani 0.109(5) 1 d D . P A 2
Cl1B Cl -0.0238(14) 0.5263(11) 0.3016(9) 0.02651(18) Uani 0.109(5) 1 d D . P A
2
Cl2B Cl 0.1328(18) 0.7231(15) 0.1509(11) 0.0277(2) Uani 0.109(5) 1 d D . P A 2
Cl3B Cl 0.2919(16) 0.5972(13) 0.0077(10) 0.02448(18) Uani 0.109(5) 1 d D . P A
2
Cl4B Cl 0.2711(12) 0.2573(11) 0.0048(6) 0.02575(18) Uani 0.109(5) 1 d D . P A 2
Cl5B Cl 0.0872(16) 0.0467(9) 0.1407(5) 0.0323(3) Uani 0.109(5) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C12 C13 1.394(3) . ?
C12 Cl1 1.735(2) . ?
C12 C11 1.394(3) . ?
C13 C14 1.390(3) . ?
C13 Cl2 1.719(2) . ?
C14 C15 1.392(3) . ?
C14 Cl3 1.716(2) . ?
C15 C16 1.395(3) . ?
C15 Cl4 1.719(2) . ?
C16 Cl5 1.729(2) . ?
C16 C11 1.417(3) . ?
Si2 Si1 2.3641(6) . ?
Si2 C9 1.8802(18) . ?
Si2 C10 1.8757(17) . ?
Si2 C11 1.9355(14) . ?
Si1 C1 1.8845(15) . ?
Si1 C7 1.8718(18) . ?
Si1 C8 1.8685(18) . ?
C1 C2 1.401(2) . ?
C1 C6 1.395(2) . ?
C2 H2 0.904(18) . ?
C2 C3 1.391(2) . ?
C3 H3 0.96(2) . ?
C3 C4 1.381(2) . ?
C4 H4 0.94(2) . ?
C4 C5 1.386(2) . ?
C5 H5 0.989(19) . ?
C5 C6 1.392(2) . ?
C6 H6 0.943(19) . ?
C7 H7A 0.97(2) . ?
C7 H7B 0.95(2) . ?
C7 H7C 0.98(3) . ?
C8 H8A 0.93(2) . ?
C8 H8B 0.94(2) . ?
C8 H8C 0.94(2) . ?
C9 H9A 0.87(3) . ?
C9 H9B 0.90(3) . ?
C9 H9C 0.86(3) . ?
C10 H10A 0.97(2) . ?
C10 H10B 0.96(2) . ?
C10 H10C 0.94(2) . ?
C11 C12B 1.48(2) . ?
C11 C16B 1.27(2) . ?
C12B C13B 1.387(17) . ?
C12B Cl1B 1.733(16) . ?
C13B C14B 1.385(16) . ?
C13B Cl2B 1.719(16) . ?
C14B C15B 1.384(16) . ?
C14B Cl3B 1.720(15) . ?
C15B C16B 1.388(16) . ?
C15B Cl4B 1.730(16) . ?
C16B Cl5B 1.732(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 C12 Cl1 116.7(2) . . ?
C13 C12 C11 123.9(2) . . ?
C11 C12 Cl1 119.36(19) . . ?
C12 C13 Cl2 120.9(2) . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 Cl2 119.7(2) . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 Cl3 120.26(19) . . ?
C15 C14 Cl3 120.50(18) . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 Cl4 119.27(18) . . ?
C16 C15 Cl4 120.75(19) . . ?
C15 C16 Cl5 116.58(18) . . ?
C15 C16 C11 122.73(19) . . ?
C11 C16 Cl5 120.69(17) . . ?
C9 Si2 Si1 111.47(7) . . ?
C9 Si2 C11 108.66(7) . . ?
C10 Si2 Si1 110.83(6) . . ?
C10 Si2 C9 103.12(9) . . ?
C10 Si2 C11 113.74(7) . . ?
C11 Si2 Si1 108.94(5) . . ?
C1 Si1 Si2 108.47(5) . . ?
C7 Si1 Si2 110.10(7) . . ?
C7 Si1 C1 108.04(7) . . ?
C8 Si1 Si2 110.34(7) . . ?
C8 Si1 C1 109.64(8) . . ?
C8 Si1 C7 110.19(10) . . ?
C2 C1 Si1 121.26(11) . . ?
C6 C1 Si1 121.65(11) . . ?
C6 C1 C2 117.07(14) . . ?
C1 C2 H2 119.8(12) . . ?
C3 C2 C1 121.63(15) . . ?
C3 C2 H2 118.6(12) . . ?
C2 C3 H3 117.5(12) . . ?
C4 C3 C2 119.89(15) . . ?
C4 C3 H3 122.6(12) . . ?
C3 C4 H4 120.7(12) . . ?
C3 C4 C5 119.91(15) . . ?
C5 C4 H4 119.4(12) . . ?
C4 C5 H5 122.4(11) . . ?
C4 C5 C6 119.78(15) . . ?
C6 C5 H5 117.8(11) . . ?
C1 C6 H6 120.1(12) . . ?
C5 C6 C1 121.72(15) . . ?
C5 C6 H6 118.1(12) . . ?
Si1 C7 H7A 110.6(12) . . ?
Si1 C7 H7B 109.8(14) . . ?
Si1 C7 H7C 110.2(14) . . ?
H7A C7 H7B 108.9(19) . . ?
H7A C7 H7C 108.2(19) . . ?
H7B C7 H7C 109.1(19) . . ?
Si1 C8 H8A 111.3(14) . . ?
Si1 C8 H8B 112.3(14) . . ?
Si1 C8 H8C 107.3(14) . . ?
H8A C8 H8B 108.6(19) . . ?
H8A C8 H8C 109.2(19) . . ?
H8B C8 H8C 108.0(19) . . ?
Si2 C9 H9A 114.8(19) . . ?
Si2 C9 H9B 111.2(18) . . ?
Si2 C9 H9C 113(2) . . ?
H9A C9 H9B 103(2) . . ?
H9A C9 H9C 107(3) . . ?
H9B C9 H9C 106(3) . . ?
Si2 C10 H10A 111.1(11) . . ?
Si2 C10 H10B 115.6(12) . . ?
Si2 C10 H10C 105.3(14) . . ?
H10A C10 H10B 111.0(16) . . ?
H10A C10 H10C 104.6(17) . . ?
H10B C10 H10C 108.5(18) . . ?
C12 C11 C16 114.58(18) . . ?
C12 C11 Si2 119.14(14) . . ?
C16 C11 Si2 126.19(14) . . ?
C12B C11 Si2 121.0(9) . . ?
C16B C11 Si2 124.1(8) . . ?
C16B C11 C12B 114.9(12) . . ?
C11 C12B Cl1B 120.8(15) . . ?
C13B C12B C11 120.4(15) . . ?
C13B C12B Cl1B 118.1(17) . . ?
C12B C13B Cl2B 119.4(17) . . ?
C14B C13B C12B 120.3(16) . . ?
C14B C13B Cl2B 120.0(14) . . ?
C13B C14B Cl3B 119.0(15) . . ?
C15B C14B C13B 117.9(15) . . ?
C15B C14B Cl3B 122.3(14) . . ?
C14B C15B C16B 119.3(15) . . ?
C14B C15B Cl4B 116.9(14) . . ?
C16B C15B Cl4B 123.5(14) . . ?
C11 C16B C15B 126.1(15) . . ?
C11 C16B Cl5B 119.4(13) . . ?
C15B C16B Cl5B 114.4(15) . . ?

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
C12 C13 C14 C15 0.8(15) . . . . ?
C12 C13 C14 Cl3 179.7(8) . . . . ?
C13 C12 C11 C16 -5.7(12) . . . . ?
C13 C12 C11 Si2 171.1(9) . . . . ?
C13 C14 C15 C16 -2.4(11) . . . . ?
C13 C14 C15 Cl4 -179.2(8) . . . . ?
C14 C15 C16 Cl5 179.5(4) . . . . ?
C14 C15 C16 C11 -0.2(8) . . . . ?
C15 C16 C11 C12 4.0(7) . . . . ?
C15 C16 C11 Si2 -172.5(4) . . . . ?
Cl1 C12 C13 C14 -175.9(9) . . . . ?
Cl1 C12 C13 Cl2 3.2(14) . . . . ?
Cl1 C12 C11 C16 173.6(5) . . . . ?
Cl1 C12 C11 Si2 -9.6(9) . . . . ?
Cl2 C13 C14 C15 -178.3(7) . . . . ?
Cl2 C13 C14 Cl3 0.6(13) . . . . ?
Cl3 C14 C15 C16 178.8(4) . . . . ?
Cl3 C14 C15 Cl4 1.9(7) . . . . ?
Cl4 C15 C16 Cl5 -3.7(7) . . . . ?
Cl4 C15 C16 C11 176.6(4) . . . . ?
Cl5 C16 C11 C12 -175.7(5) . . . . ?
Cl5 C16 C11 Si2 7.8(4) . . . . ?
Si2 Si1 C1 C2 -64.55(13) . . . . ?
Si2 Si1 C1 C6 116.67(12) . . . . ?
Si2 C11 C12B C13B 179(7) . . . . ?
Si2 C11 C12B Cl1B -11(8) . . . . ?
Si2 C11 C16B C15B -170(4) . . . . ?
Si2 C11 C16B Cl5B 9(5) . . . . ?
Si1 C1 C2 C3 -178.59(12) . . . . ?
Si1 C1 C6 C5 178.73(12) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C2 C1 C6 C5 -0.1(2) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C1 -0.1(2) . . . . ?
C6 C1 C2 C3 0.2(2) . . . . ?
C7 Si1 C1 C2 176.11(13) . . . . ?
C7 Si1 C1 C6 -2.66(16) . . . . ?
C8 Si1 C1 C2 56.00(15) . . . . ?
C8 Si1 C1 C6 -122.77(14) . . . . ?
C11 C12 C13 C14 3.5(17) . . . . ?
C11 C12 C13 Cl2 -177.4(8) . . . . ?
C11 C12B C13B C14B -4(15) . . . . ?
C11 C12B C13B Cl2B -178(7) . . . . ?
C12B C11 C16B C15B 10(7) . . . . ?
C12B C11 C16B Cl5B -171(4) . . . . ?
C12B C13B C14B C15B 2(14) . . . . ?
C12B C13B C14B Cl3B -168(8) . . . . ?
C13B C14B C15B C16B 6(10) . . . . ?
C13B C14B C15B Cl4B -179(7) . . . . ?
C14B C15B C16B C11 -13(9) . . . . ?
C14B C15B C16B Cl5B 168(4) . . . . ?
C16B C11 C12B C13B -1(10) . . . . ?
C16B C11 C12B Cl1B 169(5) . . . . ?
Cl1B C12B C13B C14B -175(8) . . . . ?
Cl1B C12B C13B Cl2B 11(13) . . . . ?
Cl2B C13B C14B C15B 176(7) . . . . ?
Cl2B C13B C14B Cl3B 6(12) . . . . ?
Cl3B C14B C15B C16B 175(4) . . . . ?
Cl3B C14B C15B Cl4B -10(7) . . . . ?
Cl4B C15B C16B C11 173(4) . . . . ?
Cl4B C15B C16B Cl5B -6(7) . . . . ?

_olex2_date_sample_data_collection 2019-04-25
_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 1.525
_oxdiff_exptl_absorpt_empirical_full_min 0.730
####################################################################### 
# 
# 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_compound5_ACN

_database_code_depnum_ccdc_archive 'CCDC 1971118'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;

# was sudden_change_3  linne74



_audit_creation_date             2019-09-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 Cl5 F5 Si2'
_chemical_formula_sum            'C16 H12 Cl5 F5 Si2'
_chemical_formula_weight         532.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H12Cl5F5Si2
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'
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'

_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.
;
_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                   7.5524(4)
_cell_length_b                   14.9892(6)
_cell_length_c                   18.8060(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.387(4)
_cell_angle_gamma                90
_cell_volume                     2087.02(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.8030
_cell_measurement_theta_min      4.7740
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.327
_exptl_absorpt_coefficient_mu    7.873
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
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    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0200
0 1 -1 0.0200
-1 6 10 0.0187
-1 -6 -9 0.0410
4 -4 -8 0.0377
-5 1 3 0.0882

_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.04
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
0.0012 -1.0027 0.9943 -0.1248 0.0423 0.0119
-0.0012 1.0027 -0.9943 0.1248 -0.0423 -0.0119
-0.6737 5.6889 9.8921 0.2644 0.7495 0.6069
-0.6240 -5.5496 -9.4023 -0.2016 -0.5726 -0.7946
3.5043 -4.3479 -8.1377 -0.3334 -0.9427 0.0089
-4.9942 0.9611 3.0012 0.2472 0.7533 -0.6496

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13183
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.123
_diffrn_reflns_theta_min         3.801
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00   8.00   1.00   25.00    --  -38.50  77.00 120.00   65
  2  ω   -112.00 -12.00   1.00   25.00    --  -38.50 -19.00-120.00  100
  3  ω    -85.00 -39.00   1.00   25.00    --  -38.50 125.00-150.00   46
  4  ω   -106.00 -15.00   1.00   25.00    --  -38.50 -57.00   0.00   91
  5  ω    -54.00  -6.00   1.00   25.00    --  -38.50 125.00 150.00   48
  6  ω     44.00 122.00   1.00   94.00    --  111.00 -61.00  90.00   78
  7  ω     51.00 129.00   1.00   94.00    --  111.00 -30.00  30.00   78
  8  ω    132.00 178.00   1.00   94.00    --  111.00  45.00  90.00   46
  9  ω    102.00 141.00   1.00   94.00    --  111.00 -77.00 -60.00   39
 10  ω     62.00  89.00   1.00   94.00    --  111.00 -77.00 -60.00   27
 11  ω     98.00 125.00   1.00   94.00    --  111.00  30.00  60.00   27
 12  ω    104.00 176.00   1.00   94.00    --  111.00  77.00  30.00   72
 13  ω     46.00  73.00   1.00   94.00    --  111.00-125.00-120.00   27
 14  ω     86.00 113.00   1.00   94.00    --  111.00-125.00-120.00   27
 15  ω     89.00 119.00   1.00   94.00    --  111.00  45.00  90.00   30
 16  ω     91.00 132.00   1.00   94.00    --  111.00 -45.00-120.00   41
 17  ω     42.00  90.00   1.00   94.00    --  111.00 -45.00-120.00   48
 18  ω     77.00 107.00   1.00   94.00    --  111.00 -94.00  90.00   30
 19  ω     90.00 130.00   1.00   94.00    --  111.00  30.00-150.00   40
 20  ω     77.00 113.00   1.00   94.00    --  111.00-125.00  30.00   36
 21  ω     42.00 109.00   1.00   94.00    --  111.00-125.00 -90.00   67
 22  ω     72.00 112.00   1.00   94.00    --  111.00  15.00  30.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0498667000
_diffrn_orient_matrix_UB_12      0.0939771000
_diffrn_orient_matrix_UB_13      -0.0307134000
_diffrn_orient_matrix_UB_21      -0.1123682000
_diffrn_orient_matrix_UB_22      0.0160924000
_diffrn_orient_matrix_UB_23      0.0588619000
_diffrn_orient_matrix_UB_31      0.1679090000
_diffrn_orient_matrix_UB_32      0.0385660000
_diffrn_orient_matrix_UB_33      0.0506076000
_diffrn_oxdiff_digest_frames     
;
0116357fd35ac3b070a71e30e548a9a77701149ff6e
;
_diffrn_oxdiff_digest_hkl        
;
010856f013251be24c2d772a888fc3c2568b8c
;
_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                3824
_reflns_number_total             4293
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     42.19
_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 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.041
_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)+(0.0649P)²+0.8672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1051
_refine_special_details          'Polymorph of linne61/62'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.31426(8) 0.21638(3) 0.25695(3) 0.02806(14) Uani 1 1 d . . . . .
Cl2 Cl 0.31620(8) 0.07478(3) 0.37413(3) 0.02626(14) Uani 1 1 d . . . . .
Cl3 Cl 0.49610(9) 0.11310(4) 0.53408(3) 0.03447(16) Uani 1 1 d . . . . .
Cl4 Cl 0.66973(9) 0.29809(4) 0.57739(3) 0.03223(15) Uani 1 1 d . . . . .
Cl5 Cl 0.67993(7) 0.44079(3) 0.46172(3) 0.02366(13) Uani 1 1 d . . . . .
Si1 Si 0.88480(8) 0.41195(4) 0.31359(3) 0.02280(15) Uani 1 1 d . . . . .
Si2 Si 0.56528(8) 0.40977(3) 0.29157(3) 0.02020(14) Uani 1 1 d . . . . .
F1 F 0.7923(2) 0.21652(9) 0.28983(8) 0.0296(3) Uani 1 1 d . . . . .
F2 F 0.8358(2) 0.07725(9) 0.38142(9) 0.0362(3) Uani 1 1 d . . . . .
F3 F 1.0236(2) 0.09738(10) 0.51991(8) 0.0397(4) Uani 1 1 d . . . . .
F4 F 1.1731(2) 0.25935(10) 0.56447(8) 0.0375(3) Uani 1 1 d . . . . .
F5 F 1.1321(2) 0.39751(9) 0.47386(8) 0.0329(3) Uani 1 1 d . . . . .
C1 C 0.9592(3) 0.31365(14) 0.37763(12) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.8898(3) 0.22905(15) 0.35744(12) 0.0245(4) Uani 1 1 d . . . . .
C3 C 0.9085(3) 0.15686(14) 0.40366(13) 0.0263(5) Uani 1 1 d . . . . .
C4 C 1.0042(4) 0.16675(16) 0.47425(13) 0.0298(5) Uani 1 1 d . . . . .
C5 C 1.0791(3) 0.24885(16) 0.49666(13) 0.0287(5) Uani 1 1 d . . . . .
C6 C 1.0565(3) 0.31937(15) 0.44837(13) 0.0256(4) Uani 1 1 d . . . . .
C7 C 0.9826(4) 0.52052(16) 0.35228(14) 0.0327(5) Uani 1 1 d . . . . .
H7A H 0.947876 0.567165 0.317330 0.049 Uiso 1 1 calc GR . . . .
H7B H 1.111897 0.516098 0.363838 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.938078 0.533912 0.395493 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.9612(4) 0.39153(17) 0.22623(14) 0.0330(5) Uani 1 1 d . . . . .
H8A H 0.912865 0.335824 0.205888 0.049 Uiso 1 1 calc GR . . . .
H8B H 1.090715 0.389322 0.235097 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.919140 0.438978 0.192860 0.049 Uiso 1 1 calc GR . . . .
C9 C 0.4899(3) 0.37922(15) 0.19374(12) 0.0278(5) Uani 1 1 d . . . . .
H9A H 0.532772 0.423059 0.163982 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.360343 0.377140 0.181953 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.537864 0.321795 0.185136 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.4672(4) 0.52272(14) 0.30252(13) 0.0296(5) Uani 1 1 d . . . . .
H10A H 0.499032 0.540759 0.352393 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.338088 0.520130 0.288019 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.514255 0.565085 0.272748 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.5051(3) 0.32501(13) 0.36089(11) 0.0187(4) Uani 1 1 d . . . . .
C12 C 0.4202(3) 0.24220(13) 0.34468(11) 0.0194(4) Uani 1 1 d . . . . .
C13 C 0.4159(3) 0.17691(13) 0.39737(11) 0.0211(4) Uani 1 1 d . . . . .
C14 C 0.4945(3) 0.19374(14) 0.46929(12) 0.0221(4) Uani 1 1 d . . . . .
C15 C 0.5724(3) 0.27667(14) 0.48829(11) 0.0217(4) Uani 1 1 d . . . . .
C16 C 0.5760(3) 0.34017(13) 0.43459(11) 0.0202(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C12 1.729(2) . ?
Cl2 C13 1.724(2) . ?
Cl3 C14 1.715(2) . ?
Cl4 C15 1.722(2) . ?
Cl5 C16 1.730(2) . ?
Si1 Si2 2.3667(8) . ?
Si1 C1 1.916(2) . ?
Si1 C7 1.874(2) . ?
Si1 C8 1.871(2) . ?
Si2 C9 1.872(2) . ?
Si2 C10 1.876(2) . ?
Si2 C11 1.938(2) . ?
F1 C2 1.351(3) . ?
F2 C3 1.345(3) . ?
F3 C4 1.338(3) . ?
F4 C5 1.341(3) . ?
F5 C6 1.349(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.390(3) . ?
C2 C3 1.378(3) . ?
C3 C4 1.388(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.382(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.403(3) . ?
C11 C16 1.402(3) . ?
C12 C13 1.398(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.392(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 Si2 105.17(7) . . ?
C7 Si1 Si2 112.96(9) . . ?
C7 Si1 C1 112.32(11) . . ?
C8 Si1 Si2 108.94(9) . . ?
C8 Si1 C1 108.86(11) . . ?
C8 Si1 C7 108.47(12) . . ?
C9 Si2 Si1 106.09(8) . . ?
C9 Si2 C10 106.18(11) . . ?
C9 Si2 C11 115.76(10) . . ?
C10 Si2 Si1 112.30(9) . . ?
C10 Si2 C11 111.58(10) . . ?
C11 Si2 Si1 104.94(7) . . ?
C2 C1 Si1 118.69(18) . . ?
C6 C1 Si1 126.04(17) . . ?
C6 C1 C2 114.6(2) . . ?
F1 C2 C1 119.2(2) . . ?
F1 C2 C3 117.0(2) . . ?
C3 C2 C1 123.8(2) . . ?
F2 C3 C2 121.1(2) . . ?
F2 C3 C4 119.7(2) . . ?
C2 C3 C4 119.2(2) . . ?
F3 C4 C3 120.1(2) . . ?
F3 C4 C5 120.6(2) . . ?
C5 C4 C3 119.4(2) . . ?
F4 C5 C4 120.1(2) . . ?
F4 C5 C6 120.6(2) . . ?
C6 C5 C4 119.3(2) . . ?
F5 C6 C1 120.0(2) . . ?
F5 C6 C5 116.2(2) . . ?
C5 C6 C1 123.7(2) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Si2 126.28(15) . . ?
C16 C11 Si2 117.66(15) . . ?
C16 C11 C12 115.30(18) . . ?
C11 C12 Cl1 120.73(16) . . ?
C13 C12 Cl1 116.65(16) . . ?
C13 C12 C11 122.63(19) . . ?
C12 C13 Cl2 120.82(16) . . ?
C14 C13 Cl2 119.32(16) . . ?
C14 C13 C12 119.86(19) . . ?
C13 C14 Cl3 120.37(16) . . ?
C13 C14 C15 119.35(19) . . ?
C15 C14 Cl3 120.28(17) . . ?
C14 C15 Cl4 119.61(17) . . ?
C14 C15 C16 119.51(19) . . ?
C16 C15 Cl4 120.85(17) . . ?
C11 C16 Cl5 119.69(16) . . ?
C15 C16 Cl5 117.06(16) . . ?
C15 C16 C11 123.22(19) . . ?

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 C12 C13 Cl2 2.3(2) . . . . ?
Cl1 C12 C13 C14 -178.52(17) . . . . ?
Cl2 C13 C14 Cl3 1.2(3) . . . . ?
Cl2 C13 C14 C15 -178.95(16) . . . . ?
Cl3 C14 C15 Cl4 -0.2(3) . . . . ?
Cl3 C14 C15 C16 177.57(17) . . . . ?
Cl4 C15 C16 Cl5 -0.6(3) . . . . ?
Cl4 C15 C16 C11 177.46(16) . . . . ?
Si1 C1 C2 F1 8.8(3) . . . . ?
Si1 C1 C2 C3 -168.55(18) . . . . ?
Si1 C1 C6 F5 -10.7(3) . . . . ?
Si1 C1 C6 C5 167.88(19) . . . . ?
Si2 C11 C12 Cl1 -14.2(3) . . . . ?
Si2 C11 C12 C13 165.93(16) . . . . ?
Si2 C11 C16 Cl5 10.7(2) . . . . ?
Si2 C11 C16 C15 -167.37(17) . . . . ?
F1 C2 C3 F2 1.5(3) . . . . ?
F1 C2 C3 C4 -178.6(2) . . . . ?
F2 C3 C4 F3 -0.2(4) . . . . ?
F2 C3 C4 C5 179.8(2) . . . . ?
F3 C4 C5 F4 0.5(4) . . . . ?
F3 C4 C5 C6 -179.8(2) . . . . ?
F4 C5 C6 F5 -0.6(3) . . . . ?
F4 C5 C6 C1 -179.2(2) . . . . ?
C1 C2 C3 F2 178.8(2) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C2 C1 C6 F5 179.18(19) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
C2 C3 C4 F3 179.9(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 F4 -179.5(2) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 F5 179.7(2) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C6 C1 C2 F1 179.67(19) . . . . ?
C6 C1 C2 C3 2.4(3) . . . . ?
C11 C12 C13 Cl2 -177.84(16) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C12 C11 C16 Cl5 -178.67(15) . . . . ?
C12 C11 C16 C15 3.3(3) . . . . ?
C12 C13 C14 Cl3 -178.07(16) . . . . ?
C12 C13 C14 C15 1.8(3) . . . . ?
C13 C14 C15 Cl4 179.86(17) . . . . ?
C13 C14 C15 C16 -2.3(3) . . . . ?
C14 C15 C16 Cl5 -178.41(16) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C16 C11 C12 Cl1 176.08(15) . . . . ?
C16 C11 C12 C13 -3.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   454
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.189
_oxdiff_exptl_absorpt_empirical_full_min 0.253
####################################################################### 
# 
# 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_compound5_MeOH

_database_code_depnum_ccdc_archive 'CCDC 1971117'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;

# was linne61


_audit_creation_date             2019-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 Cl5 F5 Si2'
_chemical_formula_sum            'C16 H12 Cl5 F5 Si2'
_chemical_formula_weight         532.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 F30 Si30 Cl30 '
_chemical_oxdiff_usercomment     'Schnappi mit Kristallen aus MeOH'
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'
F F 0.0171 0.0103 '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'

_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.
;
_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                   7.4610(2)
_cell_length_b                   19.0631(5)
_cell_length_c                   14.6867(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.567(2)
_cell_angle_gamma                90
_cell_volume                     2088.10(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25192
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.6090
_cell_measurement_theta_min      2.9510
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0010
0 -1 0 0.0100
1 0 0 0.0869
-1 0 0 0.1233
-1 0 2 0.1482
0 0 -1 0.1736
0 0 1 0.1546

_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.21
_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
0.0012 0.9990 0.0013 -0.0260 0.0266 0.0007
-0.0012 -0.9990 -0.0013 0.0260 -0.0266 -0.0007
0.9996 -0.0061 0.0005 -0.0383 -0.0395 0.0775
-0.9996 0.0061 -0.0005 0.0383 0.0395 -0.0775
-0.9991 0.0026 1.9976 -0.0199 -0.0159 -0.1311
-0.0003 0.0017 -0.9990 0.0291 0.0277 0.0268
0.0003 -0.0017 0.9990 -0.0291 -0.0277 -0.0268

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.827
_diffrn_reflns_theta_min         2.548
_diffrn_ambient_environment      N~2~
_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 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -31.00   1.00   32.00    --  -17.08 138.00 165.00   48
  2  ω     -8.00  85.00   1.00   32.00    --   17.08  57.00 -60.00   93
  3  ω     -4.00  88.00   1.00   32.00    --   17.08  38.00-120.00   92
  4  ω     -8.00  85.00   1.00   32.00    --   17.08  57.00  30.00   93
  5  ω    -13.00  88.00   1.00   32.00    --   17.08  77.00 120.00  101
  6  ω    -54.00  47.00   1.00   32.00    --   17.08 -77.00 -60.00  101
  7  ω    -20.00  56.00   1.00   32.00    --   17.08 -99.00  60.00   76
  8  ω    -54.00  38.00   1.00   32.00    --   17.08 -38.00-150.00   92
  9  ω    -51.00  42.00   1.00   32.00    --   17.08 -57.00 120.00   93
 10  ω      0.00  70.00   1.00   32.00    --   17.08-123.00 178.59   70
 11  ω    -75.00 -27.00   1.00   32.00    --  -17.08 131.00-124.51   48
 12  ω    -75.00 -27.00   1.00   32.00    --  -17.08 131.00 117.75   48
 13  ω     10.00  79.00   1.00   32.00    --   17.08-138.00 103.00   69
 14  ω    -20.00  56.00   1.00   32.00    --   17.08 -99.00  90.00   76
 15  ω      3.00  72.00   1.00   32.00    --   17.08-126.00  12.92   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0384279000
_diffrn_orient_matrix_UB_12      -0.0259418000
_diffrn_orient_matrix_UB_13      -0.0291259000
_diffrn_orient_matrix_UB_21      -0.0393511000
_diffrn_orient_matrix_UB_22      0.0266594000
_diffrn_orient_matrix_UB_23      -0.0276782000
_diffrn_orient_matrix_UB_31      0.0775713000
_diffrn_orient_matrix_UB_32      0.0006480000
_diffrn_orient_matrix_UB_33      -0.0268494000
_diffrn_oxdiff_digest_frames     
;
0195a344ab4844a5687c2ef47cefb54e9601173b8eb
;
_diffrn_oxdiff_digest_hkl        
;
01a1fde34cc50a3270c7e4193cb81bd104cc2d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                5725
_reflns_number_total             7458
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_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 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.046
_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)+(0.0417P)²+1.5109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1004
_refine_special_details          'Hydrogen atoms were refined isotropically.'
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_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 0.76316(6) 0.39105(2) 0.44132(3) 0.02662(9) Uani 1 1 d . . . . .
Cl2 Cl 0.84416(6) 0.54889(2) 0.45287(3) 0.02862(10) Uani 1 1 d . . . . .
Cl3 Cl 0.57535(7) 0.65732(2) 0.37658(4) 0.03764(12) Uani 1 1 d . . . . .
Cl4 Cl 0.20344(6) 0.60898(2) 0.29729(3) 0.02860(10) Uani 1 1 d . . . . .
Cl5 Cl 0.11823(5) 0.45151(2) 0.28161(3) 0.02297(9) Uani 1 1 d . . . . .
Si1 Si 0.37784(7) 0.34201(2) 0.15195(3) 0.02181(10) Uani 1 1 d . . . . .
Si2 Si 0.40213(6) 0.33017(2) 0.31267(3) 0.02053(10) Uani 1 1 d . . . . .
F1 F 0.73213(13) 0.41470(6) 0.19313(7) 0.0257(2) Uani 1 1 d . . . . .
F2 F 0.82819(14) 0.55074(6) 0.18045(8) 0.0304(2) Uani 1 1 d . . . . .
F3 F 0.59288(16) 0.64676(5) 0.11071(8) 0.0328(2) Uani 1 1 d . . . . .
F4 F 0.26227(15) 0.60526(6) 0.04954(8) 0.0308(2) Uani 1 1 d . . . . .
F5 F 0.16595(14) 0.47089(6) 0.05806(7) 0.0281(2) Uani 1 1 d . . . . .
C1 C 0.4447(2) 0.43655(8) 0.12656(10) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.6121(2) 0.46070(9) 0.15533(11) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.6653(2) 0.52999(9) 0.15062(11) 0.0228(3) Uani 1 1 d . . . . .
C4 C 0.5458(2) 0.57880(9) 0.11546(11) 0.0235(3) Uani 1 1 d . . . . .
C5 C 0.3783(2) 0.55775(9) 0.08465(11) 0.0220(3) Uani 1 1 d . . . . .
C6 C 0.3314(2) 0.48770(9) 0.09000(10) 0.0210(3) Uani 1 1 d . . . . .
C7 C 0.1515(3) 0.32225(12) 0.10244(16) 0.0374(5) Uani 1 1 d . . . . .
H7A H 0.053(4) 0.3471(15) 0.134(2) 0.055(8) Uiso 1 1 d . . . . .
H7B H 0.143(4) 0.3294(14) 0.0366(19) 0.050(8) Uiso 1 1 d . . . . .
H7C H 0.132(4) 0.2779(18) 0.118(2) 0.065(9) Uiso 1 1 d . . . . .
C8 C 0.5431(3) 0.28178(10) 0.09868(14) 0.0357(5) Uani 1 1 d . . . . .
H8A H 0.512(3) 0.2341(14) 0.1158(17) 0.047(7) Uiso 1 1 d . . . . .
H8B H 0.666(4) 0.2921(14) 0.1215(19) 0.050(8) Uiso 1 1 d . . . . .
H8C H 0.535(4) 0.2858(15) 0.034(2) 0.056(8) Uiso 1 1 d . . . . .
C9 C 0.5878(3) 0.26606(11) 0.33466(16) 0.0340(4) Uani 1 1 d . . . . .
H9A H 0.553(3) 0.2207(14) 0.3045(18) 0.047(7) Uiso 1 1 d . . . . .
H9B H 0.698(4) 0.2822(14) 0.3132(17) 0.044(7) Uiso 1 1 d . . . . .
H9C H 0.609(4) 0.2578(15) 0.394(2) 0.052(8) Uiso 1 1 d . . . . .
C10 C 0.1996(3) 0.29229(11) 0.36642(15) 0.0339(4) Uani 1 1 d . . . . .
H10A H 0.094(4) 0.3117(16) 0.348(2) 0.058(9) Uiso 1 1 d . . . . .
H10B H 0.192(4) 0.2445(19) 0.350(2) 0.078(10) Uiso 1 1 d . . . . .
H10C H 0.213(4) 0.2967(17) 0.432(2) 0.075(10) Uiso 1 1 d . . . . .
C11 C 0.4481(2) 0.42425(8) 0.35416(10) 0.0185(3) Uani 1 1 d . . . . .
C12 C 0.6067(2) 0.44927(9) 0.39592(10) 0.0192(3) Uani 1 1 d . . . . .
C13 C 0.6462(2) 0.52068(9) 0.40423(11) 0.0212(3) Uani 1 1 d . . . . .
C14 C 0.5234(2) 0.56993(9) 0.37168(12) 0.0231(3) Uani 1 1 d . . . . .
C15 C 0.3583(2) 0.54814(8) 0.33522(11) 0.0206(3) Uani 1 1 d . . . . .
C16 C 0.3242(2) 0.47643(8) 0.32790(10) 0.0185(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C12 1.7310(16) . ?
Cl2 C13 1.7096(17) . ?
Cl3 C14 1.7113(17) . ?
Cl4 C15 1.7189(17) . ?
Cl5 C16 1.7298(16) . ?
Si1 Si2 2.3733(6) . ?
Si1 C1 1.9096(16) . ?
Si1 C7 1.859(2) . ?
Si1 C8 1.871(2) . ?
Si2 C9 1.869(2) . ?
Si2 C10 1.869(2) . ?
Si2 C11 1.9220(17) . ?
F1 C2 1.3609(19) . ?
F2 C3 1.3403(19) . ?
F3 C4 1.3446(19) . ?
F4 C5 1.3458(19) . ?
F5 C6 1.3472(19) . ?
C1 C2 1.386(2) . ?
C1 C6 1.389(2) . ?
C2 C3 1.382(2) . ?
C3 C4 1.379(2) . ?
C4 C5 1.377(2) . ?
C5 C6 1.383(2) . ?
C7 H7A 1.00(3) . ?
C7 H7B 0.98(3) . ?
C7 H7C 0.89(3) . ?
C8 H8A 0.97(3) . ?
C8 H8B 0.99(3) . ?
C8 H8C 0.95(3) . ?
C9 H9A 1.00(3) . ?
C9 H9B 0.94(3) . ?
C9 H9C 0.90(3) . ?
C10 H10A 0.90(3) . ?
C10 H10B 0.94(4) . ?
C10 H10C 0.96(3) . ?
C11 C12 1.401(2) . ?
C11 C16 1.405(2) . ?
C12 C13 1.397(2) . ?
C13 C14 1.388(2) . ?
C14 C15 1.393(2) . ?
C15 C16 1.394(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 Si2 105.71(5) . . ?
C7 Si1 Si2 114.43(8) . . ?
C7 Si1 C1 110.74(9) . . ?
C7 Si1 C8 108.30(11) . . ?
C8 Si1 Si2 108.92(7) . . ?
C8 Si1 C1 108.60(9) . . ?
C9 Si2 Si1 105.67(7) . . ?
C9 Si2 C10 106.17(11) . . ?
C9 Si2 C11 115.49(9) . . ?
C10 Si2 Si1 114.59(8) . . ?
C10 Si2 C11 111.48(9) . . ?
C11 Si2 Si1 103.57(5) . . ?
C2 C1 Si1 119.46(12) . . ?
C2 C1 C6 114.74(15) . . ?
C6 C1 Si1 125.37(13) . . ?
F1 C2 C1 119.20(14) . . ?
F1 C2 C3 116.73(15) . . ?
C3 C2 C1 124.05(15) . . ?
F2 C3 C2 121.67(15) . . ?
F2 C3 C4 119.64(15) . . ?
C4 C3 C2 118.69(16) . . ?
F3 C4 C3 120.15(16) . . ?
F3 C4 C5 119.98(15) . . ?
C5 C4 C3 119.87(16) . . ?
F4 C5 C4 119.89(15) . . ?
F4 C5 C6 120.68(16) . . ?
C4 C5 C6 119.43(15) . . ?
F5 C6 C1 120.65(15) . . ?
F5 C6 C5 116.15(15) . . ?
C5 C6 C1 123.20(16) . . ?
Si1 C7 H7A 113.0(16) . . ?
Si1 C7 H7B 113.0(16) . . ?
Si1 C7 H7C 104(2) . . ?
H7A C7 H7B 112(2) . . ?
H7A C7 H7C 102(2) . . ?
H7B C7 H7C 113(2) . . ?
Si1 C8 H8A 107.4(15) . . ?
Si1 C8 H8B 110.7(16) . . ?
Si1 C8 H8C 110.1(17) . . ?
H8A C8 H8B 109(2) . . ?
H8A C8 H8C 109(2) . . ?
H8B C8 H8C 111(2) . . ?
Si2 C9 H9A 107.7(15) . . ?
Si2 C9 H9B 112.2(16) . . ?
Si2 C9 H9C 113.1(17) . . ?
H9A C9 H9B 111(2) . . ?
H9A C9 H9C 108(2) . . ?
H9B C9 H9C 105(2) . . ?
Si2 C10 H10A 115.0(19) . . ?
Si2 C10 H10B 108(2) . . ?
Si2 C10 H10C 108.9(19) . . ?
H10A C10 H10B 106(3) . . ?
H10A C10 H10C 109(3) . . ?
H10B C10 H10C 110(3) . . ?
C12 C11 Si2 126.71(12) . . ?
C12 C11 C16 114.87(14) . . ?
C16 C11 Si2 117.59(12) . . ?
C11 C12 Cl1 120.17(12) . . ?
C13 C12 Cl1 116.91(13) . . ?
C13 C12 C11 122.91(15) . . ?
C12 C13 Cl2 121.37(13) . . ?
C14 C13 Cl2 119.07(13) . . ?
C14 C13 C12 119.56(15) . . ?
C13 C14 Cl3 119.84(13) . . ?
C13 C14 C15 119.95(15) . . ?
C15 C14 Cl3 120.22(13) . . ?
C14 C15 Cl4 120.18(13) . . ?
C14 C15 C16 118.66(15) . . ?
C16 C15 Cl4 121.13(13) . . ?
C11 C16 Cl5 118.97(12) . . ?
C15 C16 Cl5 117.25(12) . . ?
C15 C16 C11 123.77(15) . . ?

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 C12 C13 Cl2 2.59(18) . . . . ?
Cl1 C12 C13 C14 -178.01(12) . . . . ?
Cl2 C13 C14 Cl3 2.59(19) . . . . ?
Cl2 C13 C14 C15 -177.36(12) . . . . ?
Cl3 C14 C15 Cl4 -1.50(19) . . . . ?
Cl3 C14 C15 C16 176.66(12) . . . . ?
Cl4 C15 C16 Cl5 -1.44(18) . . . . ?
Cl4 C15 C16 C11 177.27(12) . . . . ?
Si1 C1 C2 F1 6.42(19) . . . . ?
Si1 C1 C2 C3 -171.65(13) . . . . ?
Si1 C1 C6 F5 -8.8(2) . . . . ?
Si1 C1 C6 C5 170.60(12) . . . . ?
Si2 C11 C12 Cl1 -16.66(19) . . . . ?
Si2 C11 C12 C13 164.10(12) . . . . ?
Si2 C11 C16 Cl5 13.39(17) . . . . ?
Si2 C11 C16 C15 -165.30(12) . . . . ?
F1 C2 C3 F2 1.0(2) . . . . ?
F1 C2 C3 C4 -177.97(14) . . . . ?
F2 C3 C4 F3 0.4(2) . . . . ?
F2 C3 C4 C5 179.95(15) . . . . ?
F3 C4 C5 F4 0.2(2) . . . . ?
F3 C4 C5 C6 -179.93(14) . . . . ?
F4 C5 C6 F5 0.3(2) . . . . ?
F4 C5 C6 C1 -179.17(14) . . . . ?
C1 C2 C3 F2 179.16(14) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C2 C1 C6 F5 178.85(13) . . . . ?
C2 C1 C6 C5 -1.7(2) . . . . ?
C2 C3 C4 F3 179.39(15) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C3 C4 C5 F4 -179.37(15) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C5 C6 F5 -179.59(14) . . . . ?
C4 C5 C6 C1 1.0(2) . . . . ?
C6 C1 C2 F1 179.26(13) . . . . ?
C6 C1 C2 C3 1.2(2) . . . . ?
C11 C12 C13 Cl2 -178.15(12) . . . . ?
C11 C12 C13 C14 1.3(2) . . . . ?
C12 C11 C16 Cl5 -176.33(11) . . . . ?
C12 C11 C16 C15 5.0(2) . . . . ?
C12 C13 C14 Cl3 -176.83(12) . . . . ?
C12 C13 C14 C15 3.2(2) . . . . ?
C13 C14 C15 Cl4 178.44(12) . . . . ?
C13 C14 C15 C16 -3.4(2) . . . . ?
C14 C15 C16 Cl5 -179.59(12) . . . . ?
C14 C15 C16 C11 -0.9(2) . . . . ?
C16 C11 C12 Cl1 174.10(11) . . . . ?
C16 C11 C12 C13 -5.1(2) . . . . ?

_olex2_date_sample_data_collection 2019-04-02
_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 1.217
_oxdiff_exptl_absorpt_empirical_full_min 0.825
