# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_catalyst_3
_database_code_depnum_ccdc_archive 'CCDC 1999316'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-02-24
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H8 F12 Sn'
_chemical_formula_sum            'C24 H8 F12 Sn'
_chemical_formula_weight         642.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn F12 C24 H8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   13.3697(3)
_cell_length_b                   13.3697(3)
_cell_length_c                   23.8975(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4271.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    99.99(13)
_cell_measurement_theta_max      32.9460
_cell_measurement_theta_min      3.0330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0819
-1 0 0 0.0859
0 0 -1 0.2614
0 0 1 0.2058
0 -1 0 0.0625
0 1 0 0.0669

_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.129
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
0.9996 -0.0001 0.0004 0.0494 0.0089 -0.0170
-0.9996 0.0001 -0.0004 -0.0494 -0.0089 0.0170
-0.0000 -0.0000 -0.9991 -0.0107 0.0149 -0.0233
0.0000 0.0000 0.9991 0.0107 -0.0149 0.0233
-0.0000 -0.9992 0.0000 -0.0016 -0.0449 -0.0281
0.0000 0.9992 -0.0000 0.0016 0.0449 0.0281

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            8499
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.245
_diffrn_reflns_theta_min         2.747
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00   9.00   0.50   14.00    --    0.03 -99.00 -60.00   54
  2  ω    -22.00  18.00   0.50   14.00    --    0.03 -99.00  60.00   80
  3  ω     17.00  42.00   0.50   14.00    --    0.03  77.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0494524000
_diffrn_orient_matrix_UB_12      0.0015564000
_diffrn_orient_matrix_UB_13      0.0106929000
_diffrn_orient_matrix_UB_21      0.0089374000
_diffrn_orient_matrix_UB_22      0.0449684000
_diffrn_orient_matrix_UB_23      -0.0149436000
_diffrn_orient_matrix_UB_31      -0.0170230000
_diffrn_orient_matrix_UB_32      0.0281712000
_diffrn_orient_matrix_UB_33      0.0232794000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1649
_reflns_number_total             1894
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+2.9009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0731
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 1.000000 0.750000 0.625000 0.01001(8) Uani 1 4 d S T P . .
F4 F 0.83439(6) 0.41980(6) 0.46350(4) 0.02084(18) Uani 1 1 d . . . . .
F3 F 0.89920(7) 0.36816(6) 0.56587(4) 0.02249(18) Uani 1 1 d . . . . .
F5 F 0.83330(7) 0.61383(7) 0.43192(3) 0.02427(18) Uani 1 1 d . . . . .
C1 C 0.93735(8) 0.63748(8) 0.57189(4) 0.01213(19) Uani 1 1 d . . . . .
C2 C 0.93637(9) 0.53704(8) 0.58834(4) 0.0140(2) Uani 1 1 d . . . . .
H2 H 0.960088 0.518200 0.624298 0.017 Uiso 1 1 calc R U . . .
C6 C 0.90136(9) 0.66410(9) 0.51889(5) 0.0144(2) Uani 1 1 d . . . . .
H6 H 0.900734 0.732210 0.507566 0.017 Uiso 1 1 calc R U . . .
C5 C 0.86674(9) 0.59045(10) 0.48318(5) 0.0159(2) Uani 1 1 d . . . . .
C3 C 0.90053(9) 0.46550(8) 0.55169(5) 0.0152(2) Uani 1 1 d . . . . .
C4 C 0.86677(9) 0.49098(9) 0.49878(4) 0.0153(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
Sn1 C1 2.1390(11) 20_757 ?
Sn1 C1 2.1390(11) 27_576 ?
Sn1 C1 2.1390(11) 10_664 ?
Sn1 C1 2.1390(11) . ?
F4 C4 1.3430(12) . ?
F3 C3 1.3449(14) . ?
F5 C5 1.3410(14) . ?
C1 C2 1.3993(16) . ?
C1 C6 1.4010(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3826(15) . ?
C6 H6 0.9500 . ?
C6 C5 1.3827(17) . ?
C5 C4 1.3811(18) . ?
C3 C4 1.3851(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
C1 Sn1 C1 110.61(3) 20_757 10_664 ?
C1 Sn1 C1 110.61(3) 20_757 . ?
C1 Sn1 C1 110.61(3) 27_576 . ?
C1 Sn1 C1 110.61(3) 10_664 27_576 ?
C1 Sn1 C1 107.21(6) 20_757 27_576 ?
C1 Sn1 C1 107.21(6) 10_664 . ?
C2 C1 Sn1 120.79(8) . . ?
C2 C1 C6 119.64(10) . . ?
C6 C1 Sn1 119.50(8) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.29(10) . . ?
C3 C2 H2 120.4 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.47(11) . . ?
C5 C6 H6 120.3 . . ?
F5 C5 C6 120.61(12) . . ?
F5 C5 C4 118.11(11) . . ?
C4 C5 C6 121.27(11) . . ?
F3 C3 C2 120.95(10) . . ?
F3 C3 C4 117.64(10) . . ?
C2 C3 C4 121.40(10) . . ?
F4 C4 C5 120.86(10) . . ?
F4 C4 C3 120.24(11) . . ?
C5 C4 C3 118.90(10) . . ?

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
Sn1 C1 C2 C3 -176.33(8) . . . . ?
Sn1 C1 C6 C5 175.90(9) . . . . ?
F3 C3 C4 F4 -0.16(17) . . . . ?
F3 C3 C4 C5 179.64(11) . . . . ?
F5 C5 C4 F4 0.15(17) . . . . ?
F5 C5 C4 C3 -179.64(11) . . . . ?
C1 C2 C3 F3 179.46(10) . . . . ?
C1 C2 C3 C4 0.84(17) . . . . ?
C1 C6 C5 F5 -179.01(11) . . . . ?
C1 C6 C5 C4 0.12(18) . . . . ?
C2 C1 C6 C5 -0.99(17) . . . . ?
C2 C3 C4 F4 178.51(10) . . . . ?
C2 C3 C4 C5 -1.70(18) . . . . ?
C6 C1 C2 C3 0.52(16) . . . . ?
C6 C5 C4 F4 -179.00(11) . . . . ?
C6 C5 C4 C3 1.21(18) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.640
_oxdiff_exptl_absorpt_empirical_full_min 0.431
####################################################################### 
# 
# 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_agn02-38
_database_code_depnum_ccdc_archive 'CCDC 1999317'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-02-24
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H8 F12 Ge'
_chemical_formula_sum            'C24 H8 F12 Ge'
_chemical_formula_weight         596.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ge C24 H8 F12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   14.40851(16)
_cell_length_b                   14.40851(16)
_cell_length_c                   20.9644(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4352.32(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9008
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      41.0720
_cell_measurement_theta_min      2.7740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0571
0 -1 0 0.0169
0 0 -1 0.1303
0 0 1 0.1148
-1 0 0 0.0458
1 0 0 0.0431

_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.074
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
0.0003 0.9995 -0.0001 -0.0333 0.0155 -0.0327
-0.0003 -0.9995 0.0001 0.0333 -0.0155 0.0327
0.0000 0.0002 -0.9991 0.0205 -0.0092 -0.0252
-0.0000 -0.0002 0.9991 -0.0205 0.0092 0.0252
-0.9993 0.0005 0.0001 -0.0205 -0.0447 -0.0003
0.9993 -0.0005 -0.0001 0.0205 0.0447 0.0003

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17294
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.788
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 -11.00   0.50   16.00    --    0.03 -19.00 -90.00   68
  2  ω    -47.00  -4.00   0.50   16.00    --    0.03 -19.00 -60.00   86
  3  ω    -35.00  17.00   0.50   16.00    --  -22.00  23.00-179.94  104
  4  ω     -9.00  17.00   0.50   16.00    --    0.03  92.00  53.79   52
  5  ω    -14.00  12.00   0.50   16.00    --    0.03-101.00 116.46   52
  6  ω      7.00  19.50   0.50   16.00    --    0.03  66.00-119.69   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0204751000
_diffrn_orient_matrix_UB_12      -0.0333323000
_diffrn_orient_matrix_UB_13      -0.0205525000
_diffrn_orient_matrix_UB_21      0.0447845000
_diffrn_orient_matrix_UB_22      0.0154735000
_diffrn_orient_matrix_UB_23      0.0092267000
_diffrn_orient_matrix_UB_31      0.0003231000
_diffrn_orient_matrix_UB_32      -0.0327034000
_diffrn_orient_matrix_UB_33      0.0252590000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1527
_reflns_number_total             1667
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.085
_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)+(0.0326P)²+5.5648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.500000 0.750000 0.375000 0.01235(8) Uani 1 4 d S T P . .
F3 F 0.59779(7) 0.41177(6) 0.44625(4) 0.0272(2) Uani 1 1 d . . . . .
F4 F 0.68016(6) 0.47182(6) 0.55378(4) 0.02526(19) Uani 1 1 d . . . . .
F5 F 0.68873(6) 0.65647(7) 0.57935(4) 0.0259(2) Uani 1 1 d . . . . .
C1 C 0.55968(9) 0.65994(9) 0.43044(6) 0.0139(2) Uani 1 1 d . . . . .
C2 C 0.55799(9) 0.56516(9) 0.41646(6) 0.0161(2) Uani 1 1 d . . . . .
H2 H 0.528964 0.543371 0.378629 0.019 Uiso 1 1 calc R U . . .
C3 C 0.59902(9) 0.50349(9) 0.45827(6) 0.0179(2) Uani 1 1 d . . . . .
C4 C 0.64148(9) 0.53324(9) 0.51376(6) 0.0178(2) Uani 1 1 d . . . . .
C5 C 0.64438(9) 0.62740(10) 0.52647(6) 0.0175(2) Uani 1 1 d . . . . .
C6 C 0.60372(9) 0.69080(9) 0.48608(6) 0.0163(2) Uani 1 1 d . . . . .
H6 H 0.605520 0.755144 0.495895 0.020 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C1 1.9426(12) 19_576 ?
Ge1 C1 1.9426(12) 10_564 ?
Ge1 C1 1.9426(12) 28_656 ?
Ge1 C1 1.9426(12) . ?
F3 C3 1.3456(16) . ?
F4 C4 1.3408(15) . ?
F5 C5 1.3464(15) . ?
C1 C2 1.3970(18) . ?
C1 C6 1.4003(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.3809(18) . ?
C3 C4 1.3825(19) . ?
C4 C5 1.383(2) . ?
C5 C6 1.3765(18) . ?
C6 H6 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ge1 C1 110.97(4) 19_576 10_564 ?
C1 Ge1 C1 110.97(4) 10_564 28_656 ?
C1 Ge1 C1 106.50(7) 19_576 28_656 ?
C1 Ge1 C1 110.97(4) 28_656 . ?
C1 Ge1 C1 110.97(4) 19_576 . ?
C1 Ge1 C1 106.51(7) 10_564 . ?
C2 C1 Ge1 121.32(9) . . ?
C2 C1 C6 119.54(12) . . ?
C6 C1 Ge1 119.13(9) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.24(12) . . ?
C3 C2 H2 120.4 . . ?
F3 C3 C2 120.49(12) . . ?
F3 C3 C4 117.90(12) . . ?
C2 C3 C4 121.60(12) . . ?
F4 C4 C3 120.39(12) . . ?
F4 C4 C5 120.95(12) . . ?
C3 C4 C5 118.65(12) . . ?
F5 C5 C4 118.56(12) . . ?
F5 C5 C6 120.14(12) . . ?
C6 C5 C4 121.31(12) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.64(12) . . ?
C5 C6 H6 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C1 C2 C3 -178.10(9) . . . . ?
Ge1 C1 C6 C5 178.51(10) . . . . ?
F3 C3 C4 F4 0.19(19) . . . . ?
F3 C3 C4 C5 179.21(12) . . . . ?
F4 C4 C5 F5 1.42(19) . . . . ?
F4 C4 C5 C6 -179.09(12) . . . . ?
F5 C5 C6 C1 178.49(11) . . . . ?
C1 C2 C3 F3 179.48(12) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C1 C6 C5 -0.33(19) . . . . ?
C2 C3 C4 F4 179.48(12) . . . . ?
C2 C3 C4 C5 -1.5(2) . . . . ?
C3 C4 C5 F5 -177.60(12) . . . . ?
C3 C4 C5 C6 1.9(2) . . . . ?
C4 C5 C6 C1 -1.0(2) . . . . ?
C6 C1 C2 C3 0.71(19) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.768
####################################################################### 
# 
# 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_catalyst_1
_database_code_depnum_ccdc_archive 'CCDC 1999319'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H6 F9 Sb'
_chemical_formula_sum            'C18 H6 F9 Sb'
_chemical_formula_weight         514.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   7.11145(10)
_cell_length_b                   14.5572(2)
_cell_length_c                   16.9641(2)
_cell_angle_alpha                98.5536(12)
_cell_angle_beta                 93.9179(11)
_cell_angle_gamma                102.0249(12)
_cell_volume                     1689.55(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25590
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      32.8420
_cell_measurement_theta_min      1.7650
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.393
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1055
0 -1 0 0.1450
0 0 1 0.2415
0 0 -1 0.3681
1 -1 0 0.1049
-1 1 0 0.1099
-3 -18 8 0.1646
5 -15 -11 0.2291

_exptl_crystal_size_max          0.664
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.215
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
0.0003 0.9974 0.0000 0.0133 -0.0483 0.0055
-0.0003 -0.9974 -0.0000 -0.0133 0.0483 -0.0055
0.0000 -0.0003 0.9975 0.0007 -0.0024 0.0423
-0.0000 0.0003 -0.9975 -0.0007 0.0024 -0.0423
0.9975 -0.9984 0.0013 -0.1035 0.0010 0.0039
-0.9975 0.9984 -0.0013 0.1035 -0.0010 -0.0039
-2.8368 -17.7907 7.8754 0.0247 0.9773 0.2102
5.2050 -15.3754 -11.1422 -0.6830 0.5242 -0.5086

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38775
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.938
_diffrn_reflns_theta_min         2.046
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  27.00   0.50    3.50    --   18.57 -57.00-150.00  154
  2  ω    -13.00  91.00   0.50    3.50    --   18.57  77.00 120.00  208
  3  ω      0.00  88.00   0.50    3.50    --   18.57  57.00   0.00  176
  4  ω    -55.00  50.00   0.50    3.50    --   18.57 -77.00  30.00  210
  5  ω    -18.00  58.00   0.50    3.50    --   18.57 -99.00 150.00  152
  6  ω     35.00 105.00   0.50    3.50    --   18.57 178.00  30.00  140
  7  ω      2.00  56.00   0.50    3.50    --   18.57  57.00-120.00  108
  8  ω    -76.00 -51.00   0.50    3.50    --  -18.73 128.00-152.74   50
  9  ω    -76.00  -2.00   0.50    3.50    --  -18.73 -38.00-150.00  148
 10  ω    -78.00 -46.00   0.50    3.50    --  -18.73 131.00 125.09   64
;
_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      -0.0903701000
_diffrn_orient_matrix_UB_12      0.0133282000
_diffrn_orient_matrix_UB_13      0.0006932000
_diffrn_orient_matrix_UB_21      -0.0475049000
_diffrn_orient_matrix_UB_22      -0.0484291000
_diffrn_orient_matrix_UB_23      -0.0024125000
_diffrn_orient_matrix_UB_31      0.0093210000
_diffrn_orient_matrix_UB_32      0.0054827000
_diffrn_orient_matrix_UB_33      0.0424326000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10439
_reflns_number_total             11671
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         11671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+0.6497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0495
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C30(H30), C15(H15), C9(H9), C19(H19), C43(H43), C37(H37), C41(H41),
 C6(H6), C13(H13), C47(H47), C2(H2)
;
_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
Sb7 Sb 1.12739(2) 0.81449(2) 0.73234(2) 0.01942(2) Uani 1 1 d . . . . .
Sb35 Sb -0.41545(2) 0.38085(2) 0.77360(2) 0.02217(3) Uani 1 1 d . . . . .
F54 F 0.30249(14) 0.40989(7) 0.93036(6) 0.0352(2) Uani 1 1 d . . . . .
F21 F 0.47135(14) 0.54048(7) 0.65168(6) 0.0365(2) Uani 1 1 d . . . . .
F56 F 0.35471(13) 0.59763(7) 0.98194(6) 0.0356(2) Uani 1 1 d . . . . .
F24 F 0.59567(13) 0.88521(8) 0.51210(6) 0.0391(2) Uani 1 1 d . . . . .
F55 F 0.07431(15) 0.68987(7) 0.94841(6) 0.0386(2) Uani 1 1 d . . . . .
F50 F -0.10710(16) 0.36925(7) 0.43478(6) 0.0389(2) Uani 1 1 d . . . . .
F51 F -0.39546(15) -0.03436(7) 0.82657(7) 0.0392(2) Uani 1 1 d . . . . .
F53 F -0.44610(17) 0.00181(7) 0.67704(6) 0.0420(2) Uani 1 1 d . . . . .
F52 F -0.35784(19) 0.10717(8) 0.95348(6) 0.0490(3) Uani 1 1 d . . . . .
F26 F 1.06647(16) 1.18658(7) 0.78528(7) 0.0406(2) Uani 1 1 d . . . . .
F49 F -0.48710(16) 0.31679(9) 0.45024(6) 0.0463(3) Uani 1 1 d . . . . .
F28 F 1.14667(18) 1.20703(8) 0.94567(7) 0.0470(3) Uani 1 1 d . . . . .
F23 F 0.83736(16) 0.89604(8) 0.39782(6) 0.0418(2) Uani 1 1 d . . . . .
F22 F 0.28504(14) 0.60327(7) 0.77373(7) 0.0387(2) Uani 1 1 d . . . . .
F20 F 0.46183(15) 0.75687(8) 0.88318(6) 0.0407(2) Uani 1 1 d . . . . .
F27 F 1.21422(19) 1.05979(8) 1.01299(6) 0.0471(3) Uani 1 1 d . . . . .
F48 F 0.15004(15) 0.41833(10) 0.56543(7) 0.0529(3) Uani 1 1 d . . . . .
F25 F 1.20460(16) 0.87998(10) 0.42858(6) 0.0508(3) Uani 1 1 d . . . . .
C34 C -0.1245(2) 0.54784(10) 0.87534(8) 0.0232(3) Uani 1 1 d . . . . .
H34 H -0.223048 0.580504 0.863873 0.028 Uiso 1 1 calc R U . . .
C36 C -0.40117(19) 0.23883(10) 0.79023(8) 0.0223(2) Uani 1 1 d . . . . .
C8 C 1.02582(19) 0.84882(10) 0.62035(8) 0.0198(2) Uani 1 1 d . . . . .
C30 C -0.0056(2) 0.40325(10) 0.86462(8) 0.0241(3) Uani 1 1 d . . . . .
H30 H -0.021756 0.337103 0.845308 0.029 Uiso 1 1 calc R U . . .
C33 C 0.0452(2) 0.59610(10) 0.92058(8) 0.0250(3) Uani 1 1 d . . . . .
C14 C 0.84233(19) 0.74211(9) 0.75294(8) 0.0205(2) Uani 1 1 d . . . . .
C40 C -0.4216(2) 0.07480(11) 0.73869(9) 0.0268(3) Uani 1 1 d . . . . .
C46 C -0.3621(2) 0.34415(11) 0.51681(9) 0.0286(3) Uani 1 1 d . . . . .
C15 C 0.7456(2) 0.77429(10) 0.81641(8) 0.0238(3) Uani 1 1 d . . . . .
H15 H 0.806667 0.828639 0.854722 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7775(2) 0.87569(11) 0.52996(9) 0.0253(3) Uani 1 1 d . . . . .
C9 C 0.83665(19) 0.85922(11) 0.60434(8) 0.0234(3) Uani 1 1 d . . . . .
H9 H 0.749898 0.854948 0.644490 0.028 Uiso 1 1 calc R U . . .
C42 C -0.2960(2) 0.37333(10) 0.66007(8) 0.0227(3) Uani 1 1 d . . . . .
C31 C 0.1613(2) 0.45364(11) 0.91087(8) 0.0247(3) Uani 1 1 d . . . . .
C19 C 0.7518(2) 0.66140(10) 0.69746(8) 0.0235(3) Uani 1 1 d . . . . .
H19 H 0.817915 0.637994 0.654719 0.028 Uiso 1 1 calc R U . . .
C1 C 1.12201(19) 0.94855(9) 0.80386(8) 0.0204(2) Uani 1 1 d . . . . .
C43 C -0.0989(2) 0.39808(12) 0.65160(9) 0.0295(3) Uani 1 1 d . . . . .
H43 H -0.006944 0.416409 0.697562 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5650(2) 0.61617(10) 0.70568(9) 0.0257(3) Uani 1 1 d . . . . .
C11 C 0.9001(2) 0.88175(11) 0.47052(8) 0.0273(3) Uani 1 1 d . . . . .
C38 C -0.3782(2) 0.12739(11) 0.87905(9) 0.0298(3) Uani 1 1 d . . . . .
C32 C 0.1893(2) 0.54990(11) 0.93857(8) 0.0247(3) Uani 1 1 d . . . . .
C37 C -0.3813(2) 0.21895(11) 0.86788(9) 0.0276(3) Uani 1 1 d . . . . .
H37 H -0.369963 0.268097 0.912708 0.033 Uiso 1 1 calc R U . . .
C39 C -0.3976(2) 0.05465(10) 0.81507(10) 0.0279(3) Uani 1 1 d . . . . .
C45 C -0.1691(2) 0.36954(11) 0.50793(9) 0.0278(3) Uani 1 1 d . . . . .
C41 C -0.4229(2) 0.16542(10) 0.72485(8) 0.0244(3) Uani 1 1 d . . . . .
H41 H -0.438209 0.177884 0.671663 0.029 Uiso 1 1 calc R U . . .
C29 C -0.1506(2) 0.45078(10) 0.84653(8) 0.0215(2) Uani 1 1 d . . . . .
C17 C 0.4678(2) 0.64787(11) 0.76799(9) 0.0273(3) Uani 1 1 d . . . . .
C16 C 0.5594(2) 0.72620(11) 0.82303(9) 0.0273(3) Uani 1 1 d . . . . .
C6 C 1.1680(2) 0.95982(11) 0.88663(8) 0.0265(3) Uani 1 1 d . . . . .
H6 H 1.195305 0.908420 0.910548 0.032 Uiso 1 1 calc R U . . .
C13 C 1.1519(2) 0.85667(10) 0.56115(8) 0.0245(3) Uani 1 1 d . . . . .
H13 H 1.281479 0.850934 0.571743 0.029 Uiso 1 1 calc R U . . .
C47 C -0.4275(2) 0.34637(11) 0.59150(9) 0.0268(3) Uani 1 1 d . . . . .
H47 H -0.562188 0.329539 0.596298 0.032 Uiso 1 1 calc R U . . .
C4 C 1.1382(2) 1.12284(11) 0.89965(10) 0.0304(3) Uani 1 1 d . . . . .
C12 C 1.0871(2) 0.87281(12) 0.48707(9) 0.0290(3) Uani 1 1 d . . . . .
C2 C 1.0864(2) 1.02514(10) 0.76954(8) 0.0232(3) Uani 1 1 d . . . . .
H2 H 1.055060 1.018039 0.713306 0.028 Uiso 1 1 calc R U . . .
C5 C 1.1731(2) 1.04671(12) 0.93312(9) 0.0305(3) Uani 1 1 d . . . . .
C44 C -0.0388(2) 0.39568(12) 0.57576(10) 0.0317(3) Uani 1 1 d . . . . .
C3 C 1.0971(2) 1.11126(10) 0.81778(9) 0.0269(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
Sb7 C8 2.1508(13) . ?
Sb7 C14 2.1583(14) . ?
Sb7 C1 2.1483(13) . ?
Sb35 C36 2.1497(14) . ?
Sb35 C42 2.1546(14) . ?
Sb35 C29 2.1499(14) . ?
F54 C31 1.3444(16) . ?
F21 C18 1.3445(17) . ?
F56 C32 1.3407(16) . ?
F24 C10 1.3476(16) . ?
F55 C33 1.3440(17) . ?
F50 C45 1.3446(17) . ?
F51 C39 1.3417(17) . ?
F53 C40 1.3493(17) . ?
F52 C38 1.3437(17) . ?
F26 C3 1.3477(17) . ?
F49 C46 1.3436(16) . ?
F28 C4 1.3392(17) . ?
F23 C11 1.3428(16) . ?
F22 C17 1.3433(17) . ?
F20 C16 1.3465(17) . ?
F27 C5 1.3429(17) . ?
F48 C44 1.3446(19) . ?
F25 C12 1.3420(17) . ?
C34 H34 0.9500 . ?
C34 C33 1.378(2) . ?
C34 C29 1.3938(19) . ?
C36 C37 1.394(2) . ?
C36 C41 1.3968(19) . ?
C8 C9 1.3978(18) . ?
C8 C13 1.3927(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(2) . ?
C30 C29 1.3979(19) . ?
C33 C32 1.379(2) . ?
C14 C15 1.3920(19) . ?
C14 C19 1.3977(19) . ?
C40 C39 1.378(2) . ?
C40 C41 1.375(2) . ?
C46 C45 1.370(2) . ?
C46 C47 1.377(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(2) . ?
C10 C9 1.3733(19) . ?
C10 C11 1.378(2) . ?
C9 H9 0.9500 . ?
C42 C43 1.396(2) . ?
C42 C47 1.3944(19) . ?
C31 C32 1.378(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(2) . ?
C1 C6 1.3970(18) . ?
C1 C2 1.3917(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(2) . ?
C18 C17 1.377(2) . ?
C11 C12 1.377(2) . ?
C38 C37 1.378(2) . ?
C38 C39 1.377(2) . ?
C37 H37 0.9500 . ?
C45 C44 1.380(2) . ?
C41 H41 0.9500 . ?
C17 C16 1.374(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(2) . ?
C47 H47 0.9500 . ?
C4 C5 1.376(2) . ?
C4 C3 1.377(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(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
C8 Sb7 C14 93.00(5) . . ?
C1 Sb7 C8 96.06(5) . . ?
C1 Sb7 C14 95.95(5) . . ?
C36 Sb35 C42 95.61(5) . . ?
C36 Sb35 C29 95.98(5) . . ?
C29 Sb35 C42 96.74(5) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C29 119.53(13) . . ?
C29 C34 H34 120.2 . . ?
C37 C36 Sb35 119.07(10) . . ?
C37 C36 C41 119.70(13) . . ?
C41 C36 Sb35 121.11(10) . . ?
C9 C8 Sb7 122.19(10) . . ?
C13 C8 Sb7 118.19(10) . . ?
C13 C8 C9 119.57(12) . . ?
C31 C30 H30 120.4 . . ?
C31 C30 C29 119.11(13) . . ?
C29 C30 H30 120.4 . . ?
F55 C33 C34 120.59(13) . . ?
F55 C33 C32 118.23(13) . . ?
C34 C33 C32 121.18(13) . . ?
C15 C14 Sb7 122.96(10) . . ?
C15 C14 C19 119.89(13) . . ?
C19 C14 Sb7 117.11(10) . . ?
F53 C40 C39 117.53(14) . . ?
F53 C40 C41 120.58(14) . . ?
C41 C40 C39 121.89(14) . . ?
F49 C46 C45 118.02(14) . . ?
F49 C46 C47 120.58(14) . . ?
C45 C46 C47 121.39(13) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.22(13) . . ?
C16 C15 H15 120.4 . . ?
F24 C10 C9 120.99(13) . . ?
F24 C10 C11 117.49(12) . . ?
C9 C10 C11 121.52(13) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.32(13) . . ?
C10 C9 H9 120.3 . . ?
C43 C42 Sb35 124.19(10) . . ?
C47 C42 Sb35 116.70(10) . . ?
C47 C42 C43 119.02(13) . . ?
F54 C31 C30 120.66(13) . . ?
F54 C31 C32 117.84(13) . . ?
C32 C31 C30 121.50(13) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 C14 119.04(13) . . ?
C18 C19 H19 120.5 . . ?
C6 C1 Sb7 118.22(10) . . ?
C2 C1 Sb7 121.86(10) . . ?
C2 C1 C6 119.79(13) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.37(13) . . ?
C44 C43 H43 120.3 . . ?
F21 C18 C19 120.52(14) . . ?
F21 C18 C17 118.03(13) . . ?
C17 C18 C19 121.44(13) . . ?
F23 C11 C10 120.29(14) . . ?
F23 C11 C12 120.85(14) . . ?
C12 C11 C10 118.86(13) . . ?
F52 C38 C37 120.19(14) . . ?
F52 C38 C39 118.45(14) . . ?
C39 C38 C37 121.36(14) . . ?
F56 C32 C33 120.76(13) . . ?
F56 C32 C31 120.28(13) . . ?
C31 C32 C33 118.96(13) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.44(14) . . ?
C38 C37 H37 120.3 . . ?
F51 C39 C40 120.47(14) . . ?
F51 C39 C38 120.91(14) . . ?
C38 C39 C40 118.62(14) . . ?
F50 C45 C46 120.91(13) . . ?
F50 C45 C44 120.46(14) . . ?
C46 C45 C44 118.62(14) . . ?
C36 C41 H41 120.5 . . ?
C40 C41 C36 118.97(13) . . ?
C40 C41 H41 120.5 . . ?
C34 C29 Sb35 117.55(10) . . ?
C34 C29 C30 119.71(13) . . ?
C30 C29 Sb35 122.73(10) . . ?
F22 C17 C18 120.08(14) . . ?
F22 C17 C16 120.89(14) . . ?
C16 C17 C18 119.02(14) . . ?
F20 C16 C15 120.29(14) . . ?
F20 C16 C17 118.32(14) . . ?
C17 C16 C15 121.38(14) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.02(14) . . ?
C5 C6 H6 120.5 . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.49(13) . . ?
C12 C13 H13 120.3 . . ?
C46 C47 C42 119.98(14) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
F28 C4 C5 120.66(15) . . ?
F28 C4 C3 120.55(15) . . ?
C5 C4 C3 118.78(14) . . ?
F25 C12 C11 117.84(14) . . ?
F25 C12 C13 120.93(14) . . ?
C11 C12 C13 121.23(13) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.42(13) . . ?
C3 C2 H2 120.3 . . ?
F27 C5 C6 120.67(15) . . ?
F27 C5 C4 117.78(14) . . ?
C4 C5 C6 121.55(14) . . ?
F48 C44 C43 120.91(14) . . ?
F48 C44 C45 117.49(14) . . ?
C45 C44 C43 121.60(14) . . ?
F26 C3 C4 118.46(13) . . ?
F26 C3 C2 120.13(14) . . ?
C2 C3 C4 121.41(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb7 C8 C9 C10 -176.22(11) . . . . ?
Sb7 C8 C13 C12 176.04(11) . . . . ?
Sb7 C14 C15 C16 176.91(10) . . . . ?
Sb7 C14 C19 C18 -176.24(10) . . . . ?
Sb7 C1 C6 C5 177.35(12) . . . . ?
Sb7 C1 C2 C3 -175.79(11) . . . . ?
Sb35 C36 C37 C38 177.95(12) . . . . ?
Sb35 C36 C41 C40 -176.99(10) . . . . ?
Sb35 C42 C43 C44 -176.36(12) . . . . ?
Sb35 C42 C47 C46 177.08(12) . . . . ?
F54 C31 C32 F56 1.5(2) . . . . ?
F54 C31 C32 C33 -178.89(13) . . . . ?
F21 C18 C17 F22 0.2(2) . . . . ?
F21 C18 C17 C16 -178.79(13) . . . . ?
F24 C10 C9 C8 179.38(13) . . . . ?
F24 C10 C11 F23 -0.4(2) . . . . ?
F24 C10 C11 C12 179.66(14) . . . . ?
F55 C33 C32 F56 -0.7(2) . . . . ?
F55 C33 C32 C31 179.64(13) . . . . ?
F50 C45 C44 F48 -1.5(2) . . . . ?
F50 C45 C44 C43 178.91(15) . . . . ?
F53 C40 C39 F51 1.2(2) . . . . ?
F53 C40 C39 C38 -178.06(14) . . . . ?
F53 C40 C41 C36 178.65(13) . . . . ?
F52 C38 C37 C36 179.55(14) . . . . ?
F52 C38 C39 F51 -0.3(2) . . . . ?
F52 C38 C39 C40 178.98(14) . . . . ?
F49 C46 C45 F50 1.6(2) . . . . ?
F49 C46 C45 C44 -178.53(15) . . . . ?
F49 C46 C47 C42 178.89(14) . . . . ?
F28 C4 C5 F27 0.4(2) . . . . ?
F28 C4 C5 C6 -179.00(15) . . . . ?
F28 C4 C3 F26 0.3(2) . . . . ?
F28 C4 C3 C2 -179.54(14) . . . . ?
F23 C11 C12 F25 0.8(2) . . . . ?
F23 C11 C12 C13 -178.99(15) . . . . ?
F22 C17 C16 F20 0.4(2) . . . . ?
F22 C17 C16 C15 -178.12(13) . . . . ?
C34 C33 C32 F56 179.32(13) . . . . ?
C34 C33 C32 C31 -0.3(2) . . . . ?
C8 C13 C12 F25 -179.48(14) . . . . ?
C8 C13 C12 C11 0.3(2) . . . . ?
C30 C31 C32 F56 -178.50(13) . . . . ?
C30 C31 C32 C33 1.1(2) . . . . ?
C33 C34 C29 Sb35 -178.31(10) . . . . ?
C33 C34 C29 C30 0.8(2) . . . . ?
C14 C15 C16 F20 -178.95(13) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
C14 C19 C18 F21 177.54(12) . . . . ?
C14 C19 C18 C17 -1.2(2) . . . . ?
C46 C45 C44 F48 178.63(15) . . . . ?
C46 C45 C44 C43 -1.0(3) . . . . ?
C15 C14 C19 C18 1.6(2) . . . . ?
C10 C11 C12 F25 -179.29(15) . . . . ?
C10 C11 C12 C13 0.9(2) . . . . ?
C9 C8 C13 C12 -1.2(2) . . . . ?
C9 C10 C11 F23 178.69(14) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C42 C43 C44 F48 -179.45(15) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C31 C30 C29 Sb35 179.05(10) . . . . ?
C31 C30 C29 C34 0.0(2) . . . . ?
C19 C14 C15 C16 -0.8(2) . . . . ?
C19 C18 C17 F22 178.98(13) . . . . ?
C19 C18 C17 C16 0.0(2) . . . . ?
C1 C6 C5 F27 179.13(14) . . . . ?
C1 C6 C5 C4 -1.5(2) . . . . ?
C1 C2 C3 F26 178.80(13) . . . . ?
C1 C2 C3 C4 -1.4(2) . . . . ?
C43 C42 C47 C46 0.2(2) . . . . ?
C18 C17 C16 F20 179.38(13) . . . . ?
C18 C17 C16 C15 0.9(2) . . . . ?
C11 C10 C9 C8 0.3(2) . . . . ?
C37 C36 C41 C40 -0.8(2) . . . . ?
C37 C38 C39 F51 -179.64(14) . . . . ?
C37 C38 C39 C40 -0.4(2) . . . . ?
C39 C40 C41 C36 -0.7(2) . . . . ?
C39 C38 C37 C36 -1.1(2) . . . . ?
C45 C46 C47 C42 -1.1(2) . . . . ?
C41 C36 C37 C38 1.7(2) . . . . ?
C41 C40 C39 F51 -179.45(13) . . . . ?
C41 C40 C39 C38 1.3(2) . . . . ?
C29 C34 C33 F55 179.41(13) . . . . ?
C29 C34 C33 C32 -0.6(2) . . . . ?
C29 C30 C31 F54 179.05(13) . . . . ?
C29 C30 C31 C32 -1.0(2) . . . . ?
C6 C1 C2 C3 0.0(2) . . . . ?
C13 C8 C9 C10 0.9(2) . . . . ?
C47 C46 C45 F50 -178.43(14) . . . . ?
C47 C46 C45 C44 1.5(2) . . . . ?
C47 C42 C43 C44 0.2(2) . . . . ?
C2 C1 C6 C5 1.4(2) . . . . ?
C5 C4 C3 F26 -178.86(14) . . . . ?
C5 C4 C3 C2 1.3(2) . . . . ?
C3 C4 C5 F27 179.53(15) . . . . ?
C3 C4 C5 C6 0.1(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.845
####################################################################### 
# 
# 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_tr_tr_AA_33
_database_code_depnum_ccdc_archive 'CCDC 1999318'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H26 O3'
_chemical_formula_sum            'C14 H26 O3'
_chemical_formula_weight         242.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H26 O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   5.84981(12)
_cell_length_b                   15.5147(4)
_cell_length_c                   14.8525(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.681(2)
_cell_angle_gamma                90
_cell_volume                     1347.88(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10639
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.5780
_cell_measurement_theta_min      4.0890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0231
0 -1 0 0.0231
-1 0 1 0.4294
1 0 -1 0.4294
0 0 -1 0.0264
0 0 1 0.0264

_exptl_crystal_size_max          0.939
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.046
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
0.0001 0.9993 -0.0007 0.0655 0.0746 0.0003
-0.0001 -0.9993 0.0007 -0.0655 -0.0746 -0.0003
-0.9993 0.0007 0.9989 -0.0334 0.0279 0.2780
0.9993 -0.0007 -0.9989 0.0334 -0.0279 -0.2780
0.0000 -0.0003 -0.9998 -0.0676 0.0596 -0.0514
-0.0000 0.0003 0.9998 0.0676 -0.0596 0.0514

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14706
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.186
_diffrn_reflns_theta_min         4.121
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00 -27.00   0.50    2.00    --  -54.64 133.00 -97.00   52
  2  ω    -84.00 -36.00   0.50    2.00    --  -54.64 135.00  81.00   96
  3  ω     44.00  69.00   0.50    2.00    --   63.00-135.00  15.00   50
  4  ω     46.00  73.00   0.50    2.00    --   72.51-133.00-165.00   54
  5  ω     49.00  74.00   0.50    2.00    --   72.51-135.00  15.00   50
  6  ω     85.00 111.00   0.50    2.00    --   76.66-135.00  15.00   52
  7  ω     82.00 109.00   0.50    2.00    --   76.66-133.00-165.00   54
  8  ω    -98.00 -73.00   0.50    2.00    --  -54.64 -15.00   0.00   50
  9  ω    -57.00 -24.00   0.50    2.00    --  -54.64 -15.00   0.00   66
 10  ω    -98.00 -31.00   0.50    2.00    --  -54.64 -15.00 -90.00  134
 11  ω     29.00  70.00   0.50    2.00    --   63.00 -94.00-150.00   82
 12  ω     44.00  70.00   0.50    2.00    --   72.51  15.00 -30.00   52
 13  ω     51.00 101.00   0.50    2.00    --   72.51-125.00  30.00  100
 14  ω     44.00  69.00   0.50    2.00    --   72.51 -94.00 -90.00   50
 15  ω     34.00  76.00   0.50    2.00    --   76.66-125.00 -90.00   84
 16  ω     35.00 103.00   0.50    2.00    --   76.66-125.00  60.00  136
 17  ω     39.00  64.00   0.50    2.00    --   76.66 -94.00-150.00   50
 18  ω     39.00  64.00   0.50    2.00    --   76.66 -94.00 -30.00   50
 19  ω     79.00 105.00   0.50    2.00    --   76.66-125.00-180.00   52
 20  ω     39.00  68.00   0.50    2.00    --   76.66 -94.00 150.00   58
 21  ω     42.00  67.00   0.50    2.00    --   76.66 -94.00 120.00   50
 22  ω     46.00 121.00   0.50    2.00    --   76.66  15.00-120.00  150
 23  ω     41.00  97.00   0.50    2.00    --   76.66   0.00 150.00  112
 24  ω     66.00 104.00   0.50    2.00    --   76.66-125.00 -30.00   76
 25  ω     37.00  92.00   0.50    2.00    --   76.66-125.00  90.00  110
 26  ω     40.00  66.00   0.50    2.00    --   76.66 -94.00   0.00   52
 27  ω     79.00 122.00   0.50    2.00    --   76.66  15.00 -60.00   86
 28  ω     41.00 108.00   0.50    2.00    --   77.50-128.00-102.97  134
 29  ω     48.00  74.00   0.50    2.00    --   77.50   4.00-120.99   52
 30  ω     55.00  80.00   0.50    2.00    --   77.50  13.00  12.86   50
 31  ω     62.00 123.00   0.50    2.00    --   77.50  22.00   5.03  122
 32  ω     50.00  76.00   0.50    2.00    --   77.50   4.00  22.90   52
 33  ω     81.00 106.00   0.50    2.00    --   77.50-124.00 156.65   50
 34  ω     38.00  69.00   0.50    2.00    --   77.50-124.00 156.65   62
 35  ω     86.00 111.00   0.50    2.00    --   77.50  73.00-111.30   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1009949000
_diffrn_orient_matrix_UB_12      0.0656207000
_diffrn_orient_matrix_UB_13      0.0675512000
_diffrn_orient_matrix_UB_21      -0.0874766000
_diffrn_orient_matrix_UB_22      0.0745991000
_diffrn_orient_matrix_UB_23      -0.0596110000
_diffrn_orient_matrix_UB_31      -0.2267621000
_diffrn_orient_matrix_UB_32      0.0003015000
_diffrn_orient_matrix_UB_33      0.0514389000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2499
_reflns_number_total             2702
_reflns_odcompleteness_completeness 97.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.043
_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)+(0.0325P)²+0.5007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C10(H10A,H10B), C11(H11A,H11B)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_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
O7 O 0.45675(12) 0.60084(5) 0.77618(5) 0.02148(18) Uani 1 1 d . . . . .
O13 O 0.68376(13) 0.65640(5) 0.51043(5) 0.02541(19) Uani 1 1 d . . . . .
H13 H 0.819(3) 0.6690(10) 0.5304(10) 0.038 Uiso 1 1 d . U . . .
O17 O 0.16256(11) 0.67966(5) 0.57129(4) 0.01870(17) Uani 1 1 d . . . . .
C1 C 0.27114(17) 0.61754(6) 0.62981(7) 0.0179(2) Uani 1 1 d . . . . .
H1 H 0.401149 0.590530 0.597016 0.022 Uiso 1 1 calc R U . . .
C2 C 0.10204(18) 0.54760(7) 0.65423(7) 0.0218(2) Uani 1 1 d . . . . .
H2A H 0.045401 0.518453 0.599029 0.026 Uiso 1 1 calc R U . . .
H2B H -0.030299 0.573146 0.685463 0.026 Uiso 1 1 calc R U . . .
C3 C 0.22253(19) 0.48268(7) 0.71574(7) 0.0231(2) Uani 1 1 d . . . . .
H3A H 0.344661 0.453496 0.681669 0.028 Uiso 1 1 calc R U . . .
H3B H 0.111250 0.438271 0.734457 0.028 Uiso 1 1 calc R U . . .
C4 C 0.32751(18) 0.52475(7) 0.79974(7) 0.0221(2) Uani 1 1 d . . . . .
C5 C 0.5095(2) 0.46614(8) 0.84114(8) 0.0305(3) Uani 1 1 d . . . . .
H5A H 0.631109 0.456472 0.797466 0.046 Uiso 1 1 calc R U . . .
H5B H 0.440366 0.410818 0.857338 0.046 Uiso 1 1 calc R U . . .
H5C H 0.574022 0.493443 0.895244 0.046 Uiso 1 1 calc R U . . .
C6 C 0.1469(2) 0.54431(8) 0.87047(8) 0.0294(3) Uani 1 1 d . . . . .
H6A H 0.213811 0.580789 0.917759 0.044 Uiso 1 1 calc R U . . .
H6B H 0.093255 0.490234 0.897000 0.044 Uiso 1 1 calc R U . . .
H6C H 0.017750 0.574442 0.841984 0.044 Uiso 1 1 calc R U . . .
C8 C 0.36678(17) 0.66409(6) 0.71343(7) 0.0183(2) Uani 1 1 d . . . . .
C9 C 0.19107(18) 0.72303(7) 0.75721(7) 0.0218(2) Uani 1 1 d . . . . .
H9A H 0.051410 0.690282 0.769139 0.033 Uiso 1 1 calc R U . . .
H9B H 0.155314 0.771084 0.716604 0.033 Uiso 1 1 calc R U . . .
H9C H 0.253714 0.745552 0.814001 0.033 Uiso 1 1 calc R U . . .
C10 C 0.58090(17) 0.71587(7) 0.69052(7) 0.0208(2) Uani 1 1 d . . . . .
H10A H 0.622832 0.751030 0.743833 0.025 Uiso 1 1 calc R U . . .
H10B H 0.707212 0.674564 0.680764 0.025 Uiso 1 1 calc R U . . .
C11 C 0.56830(18) 0.77585(7) 0.60900(7) 0.0218(2) Uani 1 1 d . . . . .
H11A H 0.709082 0.811240 0.608115 0.026 Uiso 1 1 calc R U . . .
H11B H 0.437586 0.815570 0.616838 0.026 Uiso 1 1 calc R U . . .
C12 C 0.54159(17) 0.73102(7) 0.51753(7) 0.0203(2) Uani 1 1 d . . . . .
H12 H 0.593865 0.772835 0.470853 0.024 Uiso 1 1 calc R U . . .
C14 C 0.29187(17) 0.70705(7) 0.49338(7) 0.0189(2) Uani 1 1 d . . . . .
C15 C 0.16783(18) 0.78767(7) 0.46098(7) 0.0235(2) Uani 1 1 d . . . . .
H15A H 0.005015 0.774829 0.452351 0.035 Uiso 1 1 calc R U . . .
H15B H 0.232680 0.806663 0.403771 0.035 Uiso 1 1 calc R U . . .
H15C H 0.185895 0.833467 0.505955 0.035 Uiso 1 1 calc R U . . .
C16 C 0.27899(19) 0.63732(7) 0.42148(7) 0.0255(2) Uani 1 1 d . . . . .
H16A H 0.341638 0.583417 0.445750 0.038 Uiso 1 1 calc R U . . .
H16B H 0.367855 0.655167 0.369154 0.038 Uiso 1 1 calc R U . . .
H16C H 0.119194 0.628446 0.403205 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O7 C4 1.4469(12) . ?
O7 C8 1.4481(11) . ?
O13 H13 0.862(16) . ?
O13 C12 1.4300(12) . ?
O17 C1 1.4404(11) . ?
O17 C14 1.4535(12) . ?
C1 H1 1.0000 . ?
C1 C2 1.5153(14) . ?
C1 C8 1.5365(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5266(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5302(14) . ?
C4 C5 1.5241(15) . ?
C4 C6 1.5294(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C9 1.5269(14) . ?
C8 C10 1.5298(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5282(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5327(14) . ?
C12 H12 1.0000 . ?
C12 C14 1.5454(13) . ?
C14 C15 1.5213(14) . ?
C14 C16 1.5214(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
C4 O7 C8 121.43(7) . . ?
C12 O13 H13 108.8(10) . . ?
C1 O17 C14 116.49(7) . . ?
O17 C1 H1 108.6 . . ?
O17 C1 C2 109.83(8) . . ?
O17 C1 C8 109.08(8) . . ?
C2 C1 H1 108.6 . . ?
C2 C1 C8 112.06(8) . . ?
C8 C1 H1 108.6 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C1 C2 C3 108.52(8) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.61(8) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
O7 C4 C3 110.89(8) . . ?
O7 C4 C5 102.70(8) . . ?
O7 C4 C6 111.81(9) . . ?
C5 C4 C3 110.25(9) . . ?
C5 C4 C6 109.04(9) . . ?
C6 C4 C3 111.77(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7 C8 C1 109.13(8) . . ?
O7 C8 C9 111.91(8) . . ?
O7 C8 C10 101.93(7) . . ?
C9 C8 C1 112.66(8) . . ?
C9 C8 C10 109.72(8) . . ?
C10 C8 C1 110.99(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 107.9 . . ?
C8 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C11 C10 C8 117.65(8) . . ?
C11 C10 H10A 107.9 . . ?
C11 C10 H10B 107.9 . . ?
C10 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C10 C11 C12 115.43(9) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
O13 C12 C11 112.30(8) . . ?
O13 C12 H12 106.9 . . ?
O13 C12 C14 109.70(8) . . ?
C11 C12 H12 106.9 . . ?
C11 C12 C14 113.64(8) . . ?
C14 C12 H12 106.9 . . ?
O17 C14 C12 112.65(8) . . ?
O17 C14 C15 103.97(8) . . ?
O17 C14 C16 109.21(8) . . ?
C15 C14 C12 108.76(8) . . ?
C15 C14 C16 110.07(8) . . ?
C16 C14 C12 111.89(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 C8 C10 C11 165.86(8) . . . . ?
O13 C12 C14 O17 90.06(10) . . . . ?
O13 C12 C14 C15 -155.24(8) . . . . ?
O13 C12 C14 C16 -33.44(11) . . . . ?
O17 C1 C2 C3 179.70(8) . . . . ?
O17 C1 C8 O7 174.65(7) . . . . ?
O17 C1 C8 C9 49.70(11) . . . . ?
O17 C1 C8 C10 -73.79(10) . . . . ?
C1 O17 C14 C12 -47.35(11) . . . . ?
C1 O17 C14 C15 -164.92(8) . . . . ?
C1 O17 C14 C16 77.62(10) . . . . ?
C1 C2 C3 C4 56.02(11) . . . . ?
C1 C8 C10 C11 49.77(12) . . . . ?
C2 C1 C8 O7 52.82(10) . . . . ?
C2 C1 C8 C9 -72.13(11) . . . . ?
C2 C1 C8 C10 164.38(8) . . . . ?
C2 C3 C4 O7 -47.63(11) . . . . ?
C2 C3 C4 C5 -160.69(9) . . . . ?
C2 C3 C4 C6 77.86(11) . . . . ?
C4 O7 C8 C1 -47.44(11) . . . . ?
C4 O7 C8 C9 77.95(11) . . . . ?
C4 O7 C8 C10 -164.88(8) . . . . ?
C8 O7 C4 C3 45.28(12) . . . . ?
C8 O7 C4 C5 163.04(9) . . . . ?
C8 O7 C4 C6 -80.19(11) . . . . ?
C8 C1 C2 C3 -58.90(11) . . . . ?
C8 C10 C11 C12 -66.77(12) . . . . ?
C9 C8 C10 C11 -75.40(11) . . . . ?
C10 C11 C12 O13 -42.08(12) . . . . ?
C10 C11 C12 C14 83.18(11) . . . . ?
C11 C12 C14 O17 -36.58(12) . . . . ?
C11 C12 C14 C15 78.12(10) . . . . ?
C11 C12 C14 C16 -160.07(9) . . . . ?
C14 O17 C1 C2 -135.07(8) . . . . ?
C14 O17 C1 C8 101.76(9) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.661
_oxdiff_exptl_absorpt_empirical_full_min 0.750
####################################################################### 
# 
# 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_agn070
_database_code_depnum_ccdc_archive 'CCDC 1999324'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-02-24
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H6 Bi F9'
_chemical_formula_sum            'C18 H6 Bi F9'
_chemical_formula_weight         602.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Bi F9 C18 H6'
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'
Bi Bi -4.1077 10.2566 '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'

_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                   7.16588(7)
_cell_length_b                   14.61823(16)
_cell_length_c                   17.01631(16)
_cell_angle_alpha                98.5736(8)
_cell_angle_beta                 94.0812(8)
_cell_angle_gamma                102.4968(8)
_cell_volume                     1710.92(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28786
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      38.4920
_cell_measurement_theta_min      2.4400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.398
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0200
0 0 -1 0.0219
2 0 1 0.1965
-2 0 -1 0.0660
0 1 0 0.0669
0 -1 0 0.0010

_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.042
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
-0.0000 0.0002 0.9988 -0.0405 -0.0014 0.0121
0.0000 -0.0002 -0.9988 0.0405 0.0014 -0.0121
1.9979 0.0004 0.9991 -0.0042 -0.0652 0.2022
-1.9979 -0.0004 -0.9991 0.0042 0.0652 -0.2022
0.0001 0.9987 -0.0000 -0.0023 0.0424 0.0271
-0.0001 -0.9987 0.0000 0.0023 -0.0424 -0.0271

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            68969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.857
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  58.00   0.50    4.00    --    0.03  27.00 164.68   50
  2  ω    -36.00  44.00   0.50    4.00    --    0.03  25.00 -74.46  160
  3  ω    -20.00  15.00   0.50    4.00    --    0.03  27.00 164.68   70
  4  ω     -1.00  50.00   0.50    4.00    --    0.03  57.00  60.00  102
  5  ω      2.00  36.00   0.50    4.00    --    6.00-108.00  51.64   68
  6  ω    -46.00  48.00   0.50    4.00    --  -10.00  24.00  22.68  188
  7  ω    -46.00  47.00   0.50    4.00    --  -10.00  24.00-118.88  186
  8  ω      8.00  51.00   0.50    4.00    --   14.00-118.00-161.06   86
  9  ω      8.00  51.00   0.50    4.00    --   14.00-118.00 -67.50   86
 10  ω     11.00  51.00   0.50    4.00    --   14.00-118.00 108.02   80
 11  ω     26.00  51.00   0.50    4.00    --   14.00-118.00  56.41   50
 12  ω     10.00  51.00   0.50    4.00    --   14.00-118.00   2.52   82
 13  ω     26.00  51.00   0.50    4.00    --   14.00-118.00-104.30   50
 14  ω    -43.00  44.00   0.50    4.00    --  -14.00  24.00  78.82  174
 15  ω    -47.00  39.00   0.50    4.00    --  -14.00  25.00 163.58  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0182027000
_diffrn_orient_matrix_UB_12      -0.0022849000
_diffrn_orient_matrix_UB_13      -0.0405938000
_diffrn_orient_matrix_UB_21      -0.0319399000
_diffrn_orient_matrix_UB_22      0.0424411000
_diffrn_orient_matrix_UB_23      -0.0014462000
_diffrn_orient_matrix_UB_31      0.0951144000
_diffrn_orient_matrix_UB_32      0.0271305000
_diffrn_orient_matrix_UB_33      0.0121530000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12489
_reflns_number_total             17091
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         17091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+0.2121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0535
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8B(H8B), C18A(H18A), C14A(H14A), C12B(H12B), C8A(H8A), C14B(H14B), C2B(H2B),
 C18B(H18B), C6B(H6B), C6A(H6A), C2A(H2A), C12A(H12A)
;
_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
Bi1B Bi 1.14318(2) 0.81398(2) 0.73267(2) 0.02091(2) Uani 1 1 d . . . . .
Bi1A Bi 0.57210(2) 0.38080(2) 0.77318(2) 0.02362(2) Uani 1 1 d . . . . .
F5A F 0.5208(2) 0.31431(13) 0.44538(9) 0.0500(4) Uani 1 1 d . . . . .
F9B F 0.4670(2) 0.75737(11) 0.88177(10) 0.0428(4) Uani 1 1 d . . . . .
F10B F 0.2871(2) 0.60354(11) 0.77335(10) 0.0417(4) Uani 1 1 d . . . . .
F17A F 1.0819(2) 0.69213(10) 0.94959(10) 0.0413(4) Uani 1 1 d . . . . .
F15B F 0.59772(19) 0.88410(12) 0.51253(9) 0.0411(4) Uani 1 1 d . . . . .
F3B F 1.0694(2) 1.18859(10) 0.78561(11) 0.0455(4) Uani 1 1 d . . . . .
F16A F 1.35815(19) 0.59917(10) 0.98219(9) 0.0380(3) Uani 1 1 d . . . . .
F11B F 0.4709(2) 0.53844(10) 0.65255(9) 0.0387(3) Uani 1 1 d . . . . .
F15A F 1.3015(2) 0.41188(11) 0.92888(10) 0.0378(3) Uani 1 1 d . . . . .
F10A F 0.6082(2) -0.03710(10) 0.82642(10) 0.0418(4) Uani 1 1 d . . . . .
F11A F 0.6453(3) 0.10356(12) 0.95291(10) 0.0528(5) Uani 1 1 d . . . . .
F4A F 0.8996(2) 0.36803(11) 0.43320(9) 0.0422(4) Uani 1 1 d . . . . .
F9A F 0.5560(2) -0.00154(10) 0.67706(10) 0.0443(4) Uani 1 1 d . . . . .
F5B F 1.2113(3) 1.06471(12) 1.01475(9) 0.0520(4) Uani 1 1 d . . . . .
F16B F 0.8306(2) 0.89513(13) 0.39668(9) 0.0457(4) Uani 1 1 d . . . . .
F17B F 1.1974(2) 0.88119(15) 0.42434(10) 0.0554(5) Uani 1 1 d . . . . .
F3A F 1.1492(2) 0.41858(16) 0.56568(11) 0.0635(6) Uani 1 1 d . . . . .
F4B F 1.1440(3) 1.21025(11) 0.94584(11) 0.0513(4) Uani 1 1 d . . . . .
C16A C 1.1913(3) 0.55167(17) 0.93900(13) 0.0258(4) Uani 1 1 d . . . . .
C8B C 0.7497(3) 0.77243(15) 0.81592(13) 0.0249(4) Uani 1 1 d . . . . .
H8B H 0.811941 0.827039 0.853765 0.030 Uiso 1 1 calc R U . . .
C18A C 0.8796(3) 0.55031(15) 0.87740(13) 0.0248(4) Uani 1 1 d . . . . .
H18A H 0.782151 0.583024 0.866678 0.030 Uiso 1 1 calc R U . . .
C17A C 1.0493(3) 0.59818(16) 0.92190(14) 0.0273(5) Uani 1 1 d . . . . .
C7B C 0.8449(3) 0.73910(14) 0.75347(13) 0.0213(4) Uani 1 1 d . . . . .
C14A C 0.9931(3) 0.40605(16) 0.86515(13) 0.0257(4) Uani 1 1 d . . . . .
H14A H 0.974748 0.339985 0.845781 0.031 Uiso 1 1 calc R U . . .
C12B C 0.7525(3) 0.65840(15) 0.69796(14) 0.0248(4) Uani 1 1 d . . . . .
H12B H 0.817123 0.634476 0.655456 0.030 Uiso 1 1 calc R U . . .
C4A C 0.8349(3) 0.36845(16) 0.50600(14) 0.0297(5) Uani 1 1 d . . . . .
C5A C 0.6412(3) 0.34277(17) 0.51298(14) 0.0296(5) Uani 1 1 d . . . . .
C15A C 1.1618(3) 0.45600(16) 0.91074(14) 0.0260(4) Uani 1 1 d . . . . .
C11B C 0.5662(3) 0.61439(15) 0.70612(14) 0.0270(5) Uani 1 1 d . . . . .
C13B C 1.0310(3) 0.85031(15) 0.61711(12) 0.0209(4) Uani 1 1 d . . . . .
C10A C 0.6048(3) 0.05149(16) 0.81487(16) 0.0292(5) Uani 1 1 d . . . . .
C8A C 0.5762(3) 0.16176(16) 0.72529(14) 0.0254(4) Uani 1 1 d . . . . .
H8A H 0.560364 0.174180 0.672288 0.031 Uiso 1 1 calc R U . . .
C3B C 1.0999(3) 1.11381(16) 0.81880(15) 0.0283(5) Uani 1 1 d . . . . .
C15B C 0.7798(3) 0.87524(17) 0.52885(14) 0.0259(4) Uani 1 1 d . . . . .
C14B C 0.8428(3) 0.85956(16) 0.60260(13) 0.0243(4) Uani 1 1 d . . . . .
H14B H 0.758864 0.855047 0.643352 0.029 Uiso 1 1 calc R U . . .
C2B C 1.0920(3) 1.02776(15) 0.77112(13) 0.0228(4) Uani 1 1 d . . . . .
H2B H 1.061839 1.019988 0.714895 0.027 Uiso 1 1 calc R U . . .
C3A C 0.9599(3) 0.39519(19) 0.57444(17) 0.0354(6) Uani 1 1 d . . . . .
C18B C 1.1526(3) 0.85855(16) 0.55693(14) 0.0256(4) Uani 1 1 d . . . . .
H18B H 1.281988 0.853534 0.566486 0.031 Uiso 1 1 calc R U . . .
C10B C 0.4711(3) 0.64718(16) 0.76765(15) 0.0288(5) Uani 1 1 d . . . . .
C6B C 1.1712(3) 0.96437(16) 0.88894(14) 0.0283(5) Uani 1 1 d . . . . .
H6B H 1.198352 0.913670 0.913343 0.034 Uiso 1 1 calc R U . . .
C1B C 1.1286(3) 0.95256(15) 0.80617(13) 0.0214(4) Uani 1 1 d . . . . .
C5B C 1.1731(4) 1.05138(18) 0.93493(14) 0.0334(5) Uani 1 1 d . . . . .
C13A C 0.8509(3) 0.45343(15) 0.84798(12) 0.0218(4) Uani 1 1 d . . . . .
C4B C 1.1383(4) 1.12612(16) 0.90016(16) 0.0323(5) Uani 1 1 d . . . . .
C9A C 0.5793(3) 0.07131(16) 0.73883(15) 0.0278(5) Uani 1 1 d . . . . .
C7A C 0.5963(3) 0.23398(15) 0.78987(14) 0.0237(4) Uani 1 1 d . . . . .
C11A C 0.6236(4) 0.12387(18) 0.87867(15) 0.0327(5) Uani 1 1 d . . . . .
C1A C 0.7003(3) 0.37222(15) 0.65581(13) 0.0240(4) Uani 1 1 d . . . . .
C16B C 0.8980(4) 0.88171(18) 0.46869(14) 0.0299(5) Uani 1 1 d . . . . .
C6A C 0.5736(3) 0.34465(16) 0.58667(14) 0.0275(5) Uani 1 1 d . . . . .
H6A H 0.439282 0.326945 0.590209 0.033 Uiso 1 1 calc R U . . .
C17B C 1.0847(3) 0.87391(17) 0.48393(14) 0.0298(5) Uani 1 1 d . . . . .
C9B C 0.5639(3) 0.72557(16) 0.82262(14) 0.0280(5) Uani 1 1 d . . . . .
C2A C 0.8970(3) 0.39723(18) 0.64895(15) 0.0318(5) Uani 1 1 d . . . . .
H2A H 0.986785 0.415558 0.695480 0.038 Uiso 1 1 calc R U . . .
C12A C 0.6186(3) 0.21483(16) 0.86748(14) 0.0288(5) Uani 1 1 d . . . . .
H12A H 0.630209 0.263957 0.912137 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1B C7B 2.259(2) . ?
Bi1B C13B 2.251(2) . ?
Bi1B C1B 2.244(2) . ?
Bi1A C13A 2.248(2) . ?
Bi1A C7A 2.248(2) . ?
Bi1A C1A 2.255(2) . ?
F5A C5A 1.342(3) . ?
F9B C9B 1.345(3) . ?
F10B C10B 1.352(3) . ?
F17A C17A 1.347(3) . ?
F15B C15B 1.352(3) . ?
F3B C3B 1.353(3) . ?
F16A C16A 1.347(3) . ?
F11B C11B 1.346(3) . ?
F15A C15A 1.345(3) . ?
F10A C10A 1.343(3) . ?
F11A C11A 1.346(3) . ?
F4A C4A 1.353(3) . ?
F9A C9A 1.353(3) . ?
F5B C5B 1.343(3) . ?
F16B C16B 1.342(3) . ?
F17B C17B 1.343(3) . ?
F3A C3A 1.350(3) . ?
F4B C4B 1.344(3) . ?
C16A C17A 1.378(3) . ?
C16A C15A 1.374(3) . ?
C8B H8B 0.9500 . ?
C8B C7B 1.387(3) . ?
C8B C9B 1.381(3) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.373(3) . ?
C18A C13A 1.395(3) . ?
C7B C12B 1.401(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.382(3) . ?
C14A C13A 1.388(3) . ?
C12B H12B 0.9500 . ?
C12B C11B 1.377(3) . ?
C4A C5A 1.375(3) . ?
C4A C3A 1.370(4) . ?
C5A C6A 1.375(3) . ?
C11B C10B 1.372(3) . ?
C13B C14B 1.393(3) . ?
C13B C18B 1.393(3) . ?
C10A C9A 1.376(3) . ?
C10A C11A 1.375(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.380(3) . ?
C8A C7A 1.381(3) . ?
C3B C2B 1.379(3) . ?
C3B C4B 1.369(4) . ?
C15B C14B 1.371(3) . ?
C15B C16B 1.375(3) . ?
C14B H14B 0.9500 . ?
C2B H2B 0.9500 . ?
C2B C1B 1.390(3) . ?
C3A C2A 1.374(4) . ?
C18B H18B 0.9500 . ?
C18B C17B 1.369(3) . ?
C10B C9B 1.376(3) . ?
C6B H6B 0.9500 . ?
C6B C1B 1.397(3) . ?
C6B C5B 1.387(3) . ?
C5B C4B 1.377(4) . ?
C7A C12A 1.396(3) . ?
C11A C12A 1.379(3) . ?
C1A C6A 1.385(3) . ?
C1A C2A 1.395(3) . ?
C16B C17B 1.377(3) . ?
C6A H6A 0.9500 . ?
C2A H2A 0.9500 . ?
C12A H12A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13B Bi1B C7B 91.48(7) . . ?
C1B Bi1B C7B 93.95(8) . . ?
C1B Bi1B C13B 94.35(8) . . ?
C13A Bi1A C1A 95.16(8) . . ?
C7A Bi1A C13A 94.28(8) . . ?
C7A Bi1A C1A 93.79(8) . . ?
F16A C16A C17A 120.7(2) . . ?
F16A C16A C15A 120.1(2) . . ?
C15A C16A C17A 119.2(2) . . ?
C7B C8B H8B 120.3 . . ?
C9B C8B H8B 120.3 . . ?
C9B C8B C7B 119.5(2) . . ?
C17A C18A H18A 120.1 . . ?
C17A C18A C13A 119.8(2) . . ?
C13A C18A H18A 120.1 . . ?
F17A C17A C16A 118.2(2) . . ?
F17A C17A C18A 120.8(2) . . ?
C18A C17A C16A 121.0(2) . . ?
C8B C7B Bi1B 122.66(15) . . ?
C8B C7B C12B 120.0(2) . . ?
C12B C7B Bi1B 117.31(15) . . ?
C15A C14A H14A 120.3 . . ?
C15A C14A C13A 119.3(2) . . ?
C13A C14A H14A 120.3 . . ?
C7B C12B H12B 120.6 . . ?
C11B C12B C7B 118.8(2) . . ?
C11B C12B H12B 120.6 . . ?
F4A C4A C5A 120.6(2) . . ?
F4A C4A C3A 121.0(2) . . ?
C3A C4A C5A 118.4(2) . . ?
F5A C5A C4A 117.7(2) . . ?
F5A C5A C6A 121.1(2) . . ?
C6A C5A C4A 121.1(2) . . ?
F15A C15A C16A 118.2(2) . . ?
F15A C15A C14A 120.7(2) . . ?
C16A C15A C14A 121.2(2) . . ?
F11B C11B C12B 120.4(2) . . ?
F11B C11B C10B 118.1(2) . . ?
C10B C11B C12B 121.5(2) . . ?
C14B C13B Bi1B 122.33(15) . . ?
C14B C13B C18B 119.5(2) . . ?
C18B C13B Bi1B 118.11(16) . . ?
F10A C10A C9A 120.6(2) . . ?
F10A C10A C11A 120.8(2) . . ?
C11A C10A C9A 118.6(2) . . ?
C9A C8A H8A 120.5 . . ?
C9A C8A C7A 119.1(2) . . ?
C7A C8A H8A 120.5 . . ?
F3B C3B C2B 120.2(2) . . ?
F3B C3B C4B 118.3(2) . . ?
C4B C3B C2B 121.5(2) . . ?
F15B C15B C14B 120.9(2) . . ?
F15B C15B C16B 117.5(2) . . ?
C14B C15B C16B 121.6(2) . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B C13B 119.3(2) . . ?
C15B C14B H14B 120.3 . . ?
C3B C2B H2B 120.3 . . ?
C3B C2B C1B 119.3(2) . . ?
C1B C2B H2B 120.3 . . ?
F3A C3A C4A 117.0(2) . . ?
F3A C3A C2A 121.1(2) . . ?
C4A C3A C2A 121.9(2) . . ?
C13B C18B H18B 120.2 . . ?
C17B C18B C13B 119.6(2) . . ?
C17B C18B H18B 120.2 . . ?
F10B C10B C11B 120.2(2) . . ?
F10B C10B C9B 120.5(2) . . ?
C11B C10B C9B 119.4(2) . . ?
C1B C6B H6B 120.6 . . ?
C5B C6B H6B 120.6 . . ?
C5B C6B C1B 118.9(2) . . ?
C2B C1B Bi1B 121.79(16) . . ?
C2B C1B C6B 120.0(2) . . ?
C6B C1B Bi1B 118.09(16) . . ?
F5B C5B C6B 120.4(2) . . ?
F5B C5B C4B 118.5(2) . . ?
C4B C5B C6B 121.1(2) . . ?
C18A C13A Bi1A 117.64(15) . . ?
C14A C13A Bi1A 122.76(15) . . ?
C14A C13A C18A 119.6(2) . . ?
F4B C4B C3B 120.7(2) . . ?
F4B C4B C5B 120.1(2) . . ?
C3B C4B C5B 119.2(2) . . ?
F9A C9A C10A 117.5(2) . . ?
F9A C9A C8A 120.7(2) . . ?
C10A C9A C8A 121.8(2) . . ?
C8A C7A Bi1A 121.26(17) . . ?
C8A C7A C12A 120.0(2) . . ?
C12A C7A Bi1A 118.63(16) . . ?
F11A C11A C10A 118.2(2) . . ?
F11A C11A C12A 120.5(2) . . ?
C10A C11A C12A 121.3(2) . . ?
C6A C1A Bi1A 117.18(16) . . ?
C6A C1A C2A 118.7(2) . . ?
C2A C1A Bi1A 124.07(16) . . ?
F16B C16B C15B 120.0(2) . . ?
F16B C16B C17B 121.2(2) . . ?
C15B C16B C17B 118.8(2) . . ?
C5A C6A C1A 120.4(2) . . ?
C5A C6A H6A 119.8 . . ?
C1A C6A H6A 119.8 . . ?
F17B C17B C18B 121.2(2) . . ?
F17B C17B C16B 117.5(2) . . ?
C18B C17B C16B 121.3(2) . . ?
F9B C9B C8B 120.7(2) . . ?
F9B C9B C10B 118.4(2) . . ?
C10B C9B C8B 120.9(2) . . ?
C3A C2A C1A 119.5(2) . . ?
C3A C2A H2A 120.2 . . ?
C1A C2A H2A 120.2 . . ?
C7A C12A H12A 120.3 . . ?
C11A C12A C7A 119.3(2) . . ?
C11A C12A H12A 120.3 . . ?

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
Bi1B C7B C12B C11B -176.14(16) . . . . ?
Bi1B C13B C14B C15B -175.47(17) . . . . ?
Bi1B C13B C18B C17B 175.40(17) . . . . ?
Bi1A C7A C12A C11A 176.66(17) . . . . ?
Bi1A C1A C6A C5A 176.51(18) . . . . ?
Bi1A C1A C2A C3A -175.88(19) . . . . ?
F5A C5A C6A C1A 178.6(2) . . . . ?
F10B C10B C9B F9B 0.0(3) . . . . ?
F10B C10B C9B C8B -178.0(2) . . . . ?
F15B C15B C14B C13B 179.7(2) . . . . ?
F15B C15B C16B F16B -0.8(3) . . . . ?
F15B C15B C16B C17B 179.3(2) . . . . ?
F3B C3B C2B C1B 178.4(2) . . . . ?
F3B C3B C4B F4B 0.5(4) . . . . ?
F3B C3B C4B C5B -178.9(2) . . . . ?
F16A C16A C17A F17A -0.1(3) . . . . ?
F16A C16A C17A C18A 179.5(2) . . . . ?
F16A C16A C15A F15A 1.4(3) . . . . ?
F16A C16A C15A C14A -178.9(2) . . . . ?
F11B C11B C10B F10B 0.0(3) . . . . ?
F11B C11B C10B C9B -179.0(2) . . . . ?
F10A C10A C9A F9A 0.7(3) . . . . ?
F10A C10A C9A C8A -179.7(2) . . . . ?
F10A C10A C11A F11A -0.1(4) . . . . ?
F10A C10A C11A C12A -179.4(2) . . . . ?
F11A C11A C12A C7A 179.9(2) . . . . ?
F4A C4A C5A F5A 2.3(3) . . . . ?
F4A C4A C5A C6A -178.8(2) . . . . ?
F4A C4A C3A F3A -1.6(4) . . . . ?
F4A C4A C3A C2A 179.2(2) . . . . ?
F5B C5B C4B F4B 0.3(4) . . . . ?
F5B C5B C4B C3B 179.7(2) . . . . ?
F16B C16B C17B F17B 0.6(4) . . . . ?
F16B C16B C17B C18B -178.8(2) . . . . ?
F3A C3A C2A C1A -179.7(2) . . . . ?
C8B C7B C12B C11B 1.0(3) . . . . ?
C17A C16A C15A F15A -179.3(2) . . . . ?
C17A C16A C15A C14A 0.5(3) . . . . ?
C17A C18A C13A Bi1A -178.59(16) . . . . ?
C17A C18A C13A C14A 1.1(3) . . . . ?
C7B C8B C9B F9B -178.8(2) . . . . ?
C7B C8B C9B C10B -0.9(3) . . . . ?
C7B C12B C11B F11B 177.99(19) . . . . ?
C7B C12B C11B C10B -0.8(3) . . . . ?
C12B C11B C10B F10B 178.8(2) . . . . ?
C12B C11B C10B C9B -0.2(3) . . . . ?
C4A C5A C6A C1A -0.3(4) . . . . ?
C4A C3A C2A C1A -0.5(4) . . . . ?
C5A C4A C3A F3A 179.0(2) . . . . ?
C5A C4A C3A C2A -0.2(4) . . . . ?
C15A C16A C17A F17A -179.4(2) . . . . ?
C15A C16A C17A C18A 0.1(3) . . . . ?
C15A C14A C13A Bi1A 179.16(16) . . . . ?
C15A C14A C13A C18A -0.5(3) . . . . ?
C11B C10B C9B F9B 179.0(2) . . . . ?
C11B C10B C9B C8B 1.1(3) . . . . ?
C13B C18B C17B F17B -179.3(2) . . . . ?
C13B C18B C17B C16B 0.2(4) . . . . ?
C10A C11A C12A C7A -0.8(4) . . . . ?
C8A C7A C12A C11A 1.1(3) . . . . ?
C3B C2B C1B Bi1B -174.82(16) . . . . ?
C3B C2B C1B C6B 0.6(3) . . . . ?
C15B C16B C17B F17B -179.5(2) . . . . ?
C15B C16B C17B C18B 1.0(4) . . . . ?
C14B C13B C18B C17B -1.2(3) . . . . ?
C14B C15B C16B F16B 178.6(2) . . . . ?
C14B C15B C16B C17B -1.2(4) . . . . ?
C2B C3B C4B F4B -179.5(2) . . . . ?
C2B C3B C4B C5B 1.2(4) . . . . ?
C3A C4A C5A F5A -178.3(2) . . . . ?
C3A C4A C5A C6A 0.7(4) . . . . ?
C18B C13B C14B C15B 0.9(3) . . . . ?
C6B C5B C4B F4B -178.9(2) . . . . ?
C6B C5B C4B C3B 0.4(4) . . . . ?
C1B C6B C5B F5B 179.2(2) . . . . ?
C1B C6B C5B C4B -1.5(4) . . . . ?
C5B C6B C1B Bi1B 176.54(17) . . . . ?
C5B C6B C1B C2B 1.0(3) . . . . ?
C13A C18A C17A F17A 178.7(2) . . . . ?
C13A C18A C17A C16A -0.9(3) . . . . ?
C13A C14A C15A F15A 179.5(2) . . . . ?
C13A C14A C15A C16A -0.3(3) . . . . ?
C4B C3B C2B C1B -1.7(3) . . . . ?
C9A C10A C11A F11A 178.9(2) . . . . ?
C9A C10A C11A C12A -0.5(4) . . . . ?
C9A C8A C7A Bi1A -175.67(16) . . . . ?
C9A C8A C7A C12A -0.3(3) . . . . ?
C7A C8A C9A F9A 178.6(2) . . . . ?
C7A C8A C9A C10A -1.0(3) . . . . ?
C11A C10A C9A F9A -178.3(2) . . . . ?
C11A C10A C9A C8A 1.4(4) . . . . ?
C16B C15B C14B C13B 0.3(4) . . . . ?
C6A C1A C2A C3A 0.8(4) . . . . ?
C9B C8B C7B Bi1B 176.79(16) . . . . ?
C9B C8B C7B C12B -0.1(3) . . . . ?
C2A C1A C6A C5A -0.4(3) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.942
_oxdiff_exptl_absorpt_empirical_full_min 0.634
####################################################################### 
# 
# 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_catalyst_11
_database_code_depnum_ccdc_archive 'CCDC 1999323'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-12-20
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 Cl4 F15 O2 Sb, C H2 Cl2'
_chemical_formula_sum            'C25 H2 Cl6 F15 O2 Sb'
_chemical_formula_weight         953.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H2 Cl6 F15 O2 Sb1'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   10.37807(18)
_cell_length_b                   18.8151(3)
_cell_length_c                   15.5321(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.4341(16)
_cell_angle_gamma                90
_cell_volume                     2949.87(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26443
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      33.0640
_cell_measurement_theta_min      2.2880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.1826
1 0 -1 0.1826
0 1 1 0.1214
0 -1 -1 0.1214
0 -2 1 0.0137
0 2 -1 0.0137

_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.027
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
-1.0023 0.0127 0.9805 0.0003 -0.0631 -0.0399
1.0023 -0.0127 -0.9805 -0.0003 0.0631 0.0399
-0.0054 1.0083 0.9944 0.0078 0.0140 -0.0580
0.0054 -1.0083 -0.9944 -0.0078 -0.0140 0.0580
-0.0139 -1.9898 1.0200 -0.0864 -0.0198 -0.0055
0.0139 1.9898 -1.0200 0.0864 0.0198 0.0055

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51441
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.266
_diffrn_reflns_theta_min         2.165
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00   5.00   0.50   62.00    --    0.03 -85.00 -40.00   94
  2  ω    -44.00   7.00   0.50   62.00    --    0.03 -77.00-120.00  102
  3  ω    -23.00   2.00   0.50   62.00    --    0.03 -99.00  90.00   50
  4  ω    -36.00   7.00   0.50   62.00    --    0.03 -77.00   0.00   86
  5  ω     -8.00  41.00   0.50   62.00    --    0.03  77.00 120.00   98
  6  ω     -8.00  34.00   0.50   62.00    --    0.03  77.00   0.00   84
  7  ω    -44.00   2.00   0.50   62.00    --    0.03 -57.00  60.00   92
  8  ω    -20.00   7.00   0.50   62.00    --    0.03  96.00-124.34   54
  9  ω     -9.00  18.00   0.50   62.00    --    0.03 -99.00  30.00   54
 10  ω     -9.00  21.00   0.50   62.00    --    0.03 -99.00 150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0234108000
_diffrn_orient_matrix_UB_12      0.0312862000
_diffrn_orient_matrix_UB_13      -0.0240244000
_diffrn_orient_matrix_UB_21      0.0662535000
_diffrn_orient_matrix_UB_22      0.0111109000
_diffrn_orient_matrix_UB_23      0.0032021000
_diffrn_orient_matrix_UB_31      0.0002106000
_diffrn_orient_matrix_UB_32      -0.0178338000
_diffrn_orient_matrix_UB_33      -0.0402267000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8725
_reflns_number_total             10401
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.480
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         10401
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.044
_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)+(0.0818P)²+4.2159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1409
_refine_special_details          
;
A dichloromethane disordered molecule was refined using 2 components: Cl7 C19 Cl5 and Cl6 C20 Cl5.
The following restraints/constraints were used:

EADP C19 C20
RIGU Cl5 Cl7 C19
RIGU Cl5 Cl6 C20
DFIX 1.77 Cl5 C20 Cl5 C19 Cl6 C20 Cl7 C19
DANG 2.91 Cl5 Cl6
DANG 2.91 Cl5 Cl7

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 Cl5-C20 = Cl5-C19 = Cl6-C20 = Cl7-C19
 1.77 with sigma of 0.02
 Cl5-Cl6
 2.91 with sigma of 0.04
 Cl5-Cl7
 2.91 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C19) = Uanis(C20)
4. Rigid body (RIGU) restrains
 Cl5, Cl7, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, Cl6, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl7)=Sof(C19)=Sof(H19A)=Sof(H19B)=1-FVAR(1)
 Sof(Cl6)=Sof(C20)=Sof(H20A)=Sof(H20B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.22493(2) 0.33746(2) 0.26145(2) 0.02459(6) Uani 1 1 d . . . . .
Cl1 Cl 0.38834(9) 0.34543(5) 0.58737(5) 0.03762(17) Uani 1 1 d . . . . .
Cl2 Cl 0.65263(9) 0.46968(6) 0.29921(6) 0.0442(2) Uani 1 1 d . . . . .
Cl3 Cl 0.79616(8) 0.48626(5) 0.50016(6) 0.04030(17) Uani 1 1 d . . . . .
Cl4 Cl 0.66380(8) 0.42440(5) 0.64531(5) 0.03862(17) Uani 1 1 d . . . . .
F8 F 0.2024(2) 0.43931(11) 0.09340(13) 0.0362(4) Uani 1 1 d . . . . .
F9 F 0.0775(2) 0.56377(12) 0.04754(17) 0.0485(5) Uani 1 1 d . . . . .
F10 F -0.0665(3) 0.62292(12) 0.1527(2) 0.0618(7) Uani 1 1 d . . . . .
F11 F -0.0877(2) 0.55754(13) 0.3047(2) 0.0550(6) Uani 1 1 d . . . . .
F12 F 0.0296(2) 0.42991(12) 0.34780(13) 0.0385(4) Uani 1 1 d . . . . .
F22 F -0.10790(19) 0.32851(11) 0.24232(15) 0.0373(4) Uani 1 1 d . . . . .
F23 F -0.25857(19) 0.22101(13) 0.27530(16) 0.0452(5) Uani 1 1 d . . . . .
F24 F -0.1488(2) 0.09445(12) 0.33338(16) 0.0452(5) Uani 1 1 d . . . . .
F25 F 0.1171(2) 0.07440(11) 0.35576(16) 0.0428(5) Uani 1 1 d . . . . .
F26 F 0.27091(18) 0.18316(11) 0.32471(14) 0.0355(4) Uani 1 1 d . . . . .
F38 F 0.4791(2) 0.24763(15) 0.23511(15) 0.0499(6) Uani 1 1 d . . . . .
F39 F 0.5330(3) 0.18100(17) 0.0930(2) 0.0651(8) Uani 1 1 d . . . . .
F40 F 0.05753(19) 0.31063(11) 0.06623(13) 0.0361(4) Uani 1 1 d . . . . .
F41 F 0.1113(3) 0.24451(12) -0.07691(13) 0.0485(6) Uani 1 1 d . . . . .
F42 F 0.3494(3) 0.18070(13) -0.06328(17) 0.0596(7) Uani 1 1 d . . . . .
O1 O 0.4006(2) 0.38874(13) 0.27195(14) 0.0325(4) Uani 1 1 d . . . . .
O2 O 0.2894(2) 0.33709(11) 0.39275(14) 0.0283(4) Uani 1 1 d . . . . .
C1 C 0.4642(3) 0.40010(16) 0.35642(18) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.5840(3) 0.43585(16) 0.38045(19) 0.0291(5) Uani 1 1 d . . . . .
C3 C 0.6463(3) 0.44356(16) 0.4705(2) 0.0291(5) Uani 1 1 d . . . . .
C4 C 0.5866(3) 0.41610(16) 0.53505(19) 0.0292(5) Uani 1 1 d . . . . .
C5 C 0.4642(3) 0.38040(15) 0.51040(18) 0.0276(5) Uani 1 1 d . . . . .
C6 C 0.4045(3) 0.37261(15) 0.42156(18) 0.0256(5) Uani 1 1 d . . . . .
C7 C 0.1166(3) 0.43083(15) 0.22095(19) 0.0270(5) Uani 1 1 d . . . . .
C8 C 0.1289(3) 0.46649(16) 0.1451(2) 0.0310(5) Uani 1 1 d . . . . .
C9 C 0.0669(3) 0.53114(17) 0.1217(2) 0.0364(6) Uani 1 1 d . . . . .
C10 C -0.0069(3) 0.56094(17) 0.1756(3) 0.0417(8) Uani 1 1 d . . . . .
C11 C -0.0187(3) 0.52712(17) 0.2520(3) 0.0379(7) Uani 1 1 d . . . . .
C12 C 0.0417(3) 0.46230(17) 0.2738(2) 0.0315(6) Uani 1 1 d . . . . .
C13 C 0.2687(3) 0.28245(15) 0.15245(18) 0.0273(5) Uani 1 1 d . . . . .
C14 C 0.1755(3) 0.27959(15) 0.07318(19) 0.0289(5) Uani 1 1 d . . . . .
C15 C 0.2015(4) 0.24587(16) -0.0004(2) 0.0361(7) Uani 1 1 d . . . . .
C16 C 0.3236(4) 0.21318(17) 0.0074(2) 0.0421(8) Uani 1 1 d . . . . .
C17 C 0.4164(4) 0.21335(19) 0.0862(3) 0.0426(8) Uani 1 1 d . . . . .
C18 C 0.3886(3) 0.24840(18) 0.1587(2) 0.0343(6) Uani 1 1 d . . . . .
C21 C 0.0875(3) 0.25917(15) 0.28502(18) 0.0264(5) Uani 1 1 d . . . . .
C22 C -0.0491(3) 0.26681(16) 0.27224(19) 0.0281(5) Uani 1 1 d . . . . .
C23 C -0.1284(3) 0.21199(18) 0.2882(2) 0.0316(6) Uani 1 1 d . . . . .
C24 C -0.0722(3) 0.14728(18) 0.3175(2) 0.0336(6) Uani 1 1 d . . . . .
C25 C 0.0626(3) 0.13693(17) 0.3291(2) 0.0318(5) Uani 1 1 d . . . . .
C26 C 0.1395(3) 0.19323(17) 0.31334(19) 0.0294(5) Uani 1 1 d . . . . .
Cl5 Cl 0.47816(16) 0.40354(10) 0.04630(12) 0.0849(5) Uani 1 1 d D . . . .
Cl6 Cl 0.7388(5) 0.4471(3) 0.0870(3) 0.0689(16) Uani 0.268(4) 1 d D . P A 1
Cl7 Cl 0.7074(2) 0.31844(12) 0.04338(11) 0.0743(7) Uani 0.732(4) 1 d D . P A 2
C19 C 0.6496(11) 0.3994(7) 0.0789(11) 0.108(5) Uani 0.732(4) 1 d D . P A 2
H19A H 0.677765 0.402890 0.144220 0.130 Uiso 0.732(4) 1 calc R U P A 2
H19B H 0.688603 0.439884 0.053187 0.130 Uiso 0.732(4) 1 calc R U P A 2
C20 C 0.6355(19) 0.3730(16) 0.100(3) 0.108(5) Uani 0.268(4) 1 d D . P A 1
H20A H 0.660073 0.329607 0.071980 0.130 Uiso 0.268(4) 1 calc R U P A 1
H20B H 0.640375 0.363217 0.163707 0.130 Uiso 0.268(4) 1 calc R U P A 1


_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
Sb1 O1 2.035(2) . ?
Sb1 O2 1.993(2) . ?
Sb1 C7 2.102(3) . ?
Sb1 C13 2.122(3) . ?
Sb1 C21 2.140(3) . ?
Cl1 C5 1.709(3) . ?
Cl2 C2 1.710(3) . ?
Cl3 C3 1.716(3) . ?
Cl4 C4 1.721(3) . ?
F8 C8 1.331(4) . ?
F9 C9 1.332(4) . ?
F10 C10 1.330(4) . ?
F11 C11 1.335(4) . ?
F12 C12 1.332(4) . ?
F22 C22 1.343(4) . ?
F23 C23 1.330(3) . ?
F24 C24 1.331(4) . ?
F25 C25 1.329(4) . ?
F26 C26 1.348(3) . ?
F38 C18 1.331(4) . ?
F39 C17 1.337(4) . ?
F40 C14 1.338(4) . ?
F41 C15 1.331(4) . ?
F42 C16 1.337(4) . ?
O1 C1 1.342(3) . ?
O2 C6 1.351(3) . ?
C1 C2 1.386(4) . ?
C1 C6 1.403(4) . ?
C2 C3 1.405(4) . ?
C3 C4 1.395(4) . ?
C4 C5 1.409(4) . ?
C5 C6 1.383(4) . ?
C7 C8 1.388(4) . ?
C7 C12 1.388(4) . ?
C8 C9 1.384(4) . ?
C9 C10 1.379(5) . ?
C10 C11 1.377(6) . ?
C11 C12 1.377(5) . ?
C13 C14 1.379(4) . ?
C13 C18 1.382(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.388(6) . ?
C16 C17 1.371(6) . ?
C17 C18 1.392(5) . ?
C21 C22 1.392(4) . ?
C21 C26 1.383(4) . ?
C22 C23 1.378(4) . ?
C23 C24 1.381(5) . ?
C24 C25 1.383(4) . ?
C25 C26 1.381(4) . ?
Cl5 C19 1.734(10) . ?
Cl5 C20 1.750(19) . ?
Cl6 C20 1.799(19) . ?
Cl7 C19 1.772(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sb1 C7 91.98(10) . . ?
O1 Sb1 C13 86.63(10) . . ?
O1 Sb1 C21 158.84(10) . . ?
O2 Sb1 O1 80.68(8) . . ?
O2 Sb1 C7 109.77(10) . . ?
O2 Sb1 C13 137.01(10) . . ?
O2 Sb1 C21 84.33(9) . . ?
C7 Sb1 C13 111.58(11) . . ?
C7 Sb1 C21 107.17(11) . . ?
C13 Sb1 C21 94.34(11) . . ?
C1 O1 Sb1 112.47(17) . . ?
C6 O2 Sb1 113.45(17) . . ?
O1 C1 C2 123.2(3) . . ?
O1 C1 C6 116.5(2) . . ?
C2 C1 C6 120.3(3) . . ?
C1 C2 Cl2 118.9(2) . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 Cl2 121.4(2) . . ?
C2 C3 Cl3 119.7(2) . . ?
C4 C3 Cl3 120.4(2) . . ?
C4 C3 C2 119.9(3) . . ?
C3 C4 Cl4 120.0(2) . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 Cl4 119.7(2) . . ?
C4 C5 Cl1 121.8(2) . . ?
C6 C5 Cl1 119.0(2) . . ?
C6 C5 C4 119.2(3) . . ?
O2 C6 C1 116.7(2) . . ?
O2 C6 C5 122.7(2) . . ?
C5 C6 C1 120.6(3) . . ?
C8 C7 Sb1 120.7(2) . . ?
C8 C7 C12 118.1(3) . . ?
C12 C7 Sb1 120.9(2) . . ?
F8 C8 C7 120.3(3) . . ?
F8 C8 C9 118.4(3) . . ?
C9 C8 C7 121.2(3) . . ?
F9 C9 C8 120.3(3) . . ?
F9 C9 C10 120.5(3) . . ?
C10 C9 C8 119.2(3) . . ?
F10 C10 C9 118.9(4) . . ?
F10 C10 C11 120.5(4) . . ?
C11 C10 C9 120.6(3) . . ?
F11 C11 C10 119.9(3) . . ?
F11 C11 C12 120.5(3) . . ?
C10 C11 C12 119.7(3) . . ?
F12 C12 C7 119.6(3) . . ?
F12 C12 C11 119.2(3) . . ?
C11 C12 C7 121.2(3) . . ?
C14 C13 Sb1 119.7(2) . . ?
C14 C13 C18 118.6(3) . . ?
C18 C13 Sb1 121.7(2) . . ?
F40 C14 C13 119.6(3) . . ?
F40 C14 C15 118.8(3) . . ?
C13 C14 C15 121.6(3) . . ?
F41 C15 C14 120.9(3) . . ?
F41 C15 C16 120.5(3) . . ?
C14 C15 C16 118.6(3) . . ?
F42 C16 C15 119.0(4) . . ?
F42 C16 C17 120.1(4) . . ?
C17 C16 C15 121.0(3) . . ?
F39 C17 C16 120.3(3) . . ?
F39 C17 C18 120.4(4) . . ?
C16 C17 C18 119.3(3) . . ?
F38 C18 C13 120.3(3) . . ?
F38 C18 C17 118.7(3) . . ?
C13 C18 C17 121.0(3) . . ?
C22 C21 Sb1 127.0(2) . . ?
C26 C21 Sb1 116.5(2) . . ?
C26 C21 C22 116.5(3) . . ?
F22 C22 C21 120.3(3) . . ?
F22 C22 C23 117.8(3) . . ?
C23 C22 C21 121.9(3) . . ?
F23 C23 C22 120.4(3) . . ?
F23 C23 C24 119.9(3) . . ?
C22 C23 C24 119.7(3) . . ?
F24 C24 C23 119.7(3) . . ?
F24 C24 C25 120.0(3) . . ?
C23 C24 C25 120.3(3) . . ?
F25 C25 C24 120.6(3) . . ?
F25 C25 C26 120.8(3) . . ?
C26 C25 C24 118.5(3) . . ?
F26 C26 C21 118.4(3) . . ?
F26 C26 C25 118.5(3) . . ?
C25 C26 C21 123.1(3) . . ?
Cl5 C19 Cl7 110.3(8) . . ?
Cl5 C19 H19A 109.6 . . ?
Cl5 C19 H19B 109.6 . . ?
Cl7 C19 H19A 109.6 . . ?
Cl7 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
Cl5 C20 Cl6 101.8(11) . . ?
Cl5 C20 H20A 111.4 . . ?
Cl5 C20 H20B 111.4 . . ?
Cl6 C20 H20A 111.4 . . ?
Cl6 C20 H20B 111.4 . . ?
H20A C20 H20B 109.3 . . ?

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
Sb1 O1 C1 C2 -178.1(2) . . . . ?
Sb1 O1 C1 C6 2.9(3) . . . . ?
Sb1 O2 C6 C1 -3.7(3) . . . . ?
Sb1 O2 C6 C5 178.2(2) . . . . ?
Sb1 C7 C8 F8 4.7(4) . . . . ?
Sb1 C7 C8 C9 -174.5(2) . . . . ?
Sb1 C7 C12 F12 -5.5(4) . . . . ?
Sb1 C7 C12 C11 173.4(2) . . . . ?
Sb1 C13 C14 F40 -1.0(4) . . . . ?
Sb1 C13 C14 C15 178.2(2) . . . . ?
Sb1 C13 C18 F38 1.9(4) . . . . ?
Sb1 C13 C18 C17 -179.1(3) . . . . ?
Sb1 C21 C22 F22 -0.2(4) . . . . ?
Sb1 C21 C22 C23 178.8(2) . . . . ?
Sb1 C21 C26 F26 0.6(3) . . . . ?
Sb1 C21 C26 C25 -178.3(2) . . . . ?
Cl1 C5 C6 O2 -1.4(4) . . . . ?
Cl1 C5 C6 C1 -179.5(2) . . . . ?
Cl2 C2 C3 Cl3 -1.3(4) . . . . ?
Cl2 C2 C3 C4 179.2(2) . . . . ?
Cl3 C3 C4 Cl4 -0.4(4) . . . . ?
Cl3 C3 C4 C5 -179.3(2) . . . . ?
Cl4 C4 C5 Cl1 0.6(4) . . . . ?
Cl4 C4 C5 C6 -178.5(2) . . . . ?
F8 C8 C9 F9 2.2(5) . . . . ?
F8 C8 C9 C10 -178.3(3) . . . . ?
F9 C9 C10 F10 -0.4(5) . . . . ?
F9 C9 C10 C11 179.6(3) . . . . ?
F10 C10 C11 F11 -1.7(5) . . . . ?
F10 C10 C11 C12 178.8(3) . . . . ?
F11 C11 C12 F12 0.6(4) . . . . ?
F11 C11 C12 C7 -178.3(3) . . . . ?
F22 C22 C23 F23 -1.0(4) . . . . ?
F22 C22 C23 C24 178.9(3) . . . . ?
F23 C23 C24 F24 -0.5(5) . . . . ?
F23 C23 C24 C25 178.5(3) . . . . ?
F24 C24 C25 F25 0.2(5) . . . . ?
F24 C24 C25 C26 -179.0(3) . . . . ?
F25 C25 C26 F26 0.7(4) . . . . ?
F25 C25 C26 C21 179.6(3) . . . . ?
F39 C17 C18 F38 -1.5(5) . . . . ?
F39 C17 C18 C13 179.6(3) . . . . ?
F40 C14 C15 F41 0.3(4) . . . . ?
F40 C14 C15 C16 -179.4(3) . . . . ?
F41 C15 C16 F42 0.4(5) . . . . ?
F41 C15 C16 C17 -179.0(3) . . . . ?
F42 C16 C17 F39 -0.1(5) . . . . ?
F42 C16 C17 C18 179.0(3) . . . . ?
O1 C1 C2 Cl2 2.0(4) . . . . ?
O1 C1 C2 C3 -178.0(3) . . . . ?
O1 C1 C6 O2 0.4(4) . . . . ?
O1 C1 C6 C5 178.6(3) . . . . ?
C1 C2 C3 Cl3 178.7(2) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C2 C1 C6 O2 -178.5(3) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C3 C4 Cl4 179.1(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 Cl1 179.5(2) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 O2 177.8(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C6 C1 C2 Cl2 -179.1(2) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
C7 C8 C9 F9 -178.5(3) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C8 C7 C12 F12 -179.1(3) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
C8 C9 C10 F10 -179.8(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 F11 178.3(3) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C10 C11 C12 F12 -179.9(3) . . . . ?
C10 C11 C12 C7 1.2(5) . . . . ?
C12 C7 C8 F8 178.3(3) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
C13 C14 C15 F41 -178.9(3) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C14 C13 C18 F38 -177.4(3) . . . . ?
C14 C13 C18 C17 1.5(5) . . . . ?
C14 C15 C16 F42 -179.9(3) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 F39 179.3(3) . . . . ?
C15 C16 C17 C18 -1.6(5) . . . . ?
C16 C17 C18 F38 179.4(3) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
C18 C13 C14 F40 178.3(3) . . . . ?
C18 C13 C14 C15 -2.4(4) . . . . ?
C21 C22 C23 F23 -180.0(3) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C21 C26 F26 178.6(2) . . . . ?
C22 C21 C26 C25 -0.3(4) . . . . ?
C22 C23 C24 F24 179.6(3) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C23 C24 C25 F25 -178.8(3) . . . . ?
C23 C24 C25 C26 2.0(5) . . . . ?
C24 C25 C26 F26 179.9(3) . . . . ?
C24 C25 C26 C21 -1.2(5) . . . . ?
C26 C21 C22 F22 -178.1(3) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.549
_oxdiff_exptl_absorpt_empirical_full_min 0.546
####################################################################### 
# 
# 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_agn02_09
_database_code_depnum_ccdc_archive 'CCDC 1999320'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-02-24
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H6 F9 Sb'
_chemical_formula_sum            'C18 H6 F9 Sb'
_chemical_formula_weight         514.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sb C18 H6 F9'
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'
Sb Sb -0.0562 5.8946 '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                   4.65720(10)
_cell_length_b                   11.8323(3)
_cell_length_c                   15.3860(3)
_cell_angle_alpha                102.271(2)
_cell_angle_beta                 90.684(2)
_cell_angle_gamma                100.761(2)
_cell_volume                     812.73(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14511
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6470
_cell_measurement_theta_min      2.8850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.421
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             492
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0180
0 -1 0 0.0010
-2 1 -1 0.1236
2 -1 1 0.4032
0 0 -1 0.0048
0 0 1 0.0097

_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.015
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
0.0002 0.9991 0.0007 0.0311 0.1250 -0.0426
-0.0002 -0.9991 -0.0007 -0.0311 -0.1250 0.0426
-1.9987 0.9941 -0.9722 0.0108 0.1963 0.6402
1.9987 -0.9941 0.9722 -0.0108 -0.1963 -0.6402
-0.0003 0.0005 -0.9996 -0.1010 0.0065 0.0169
0.0003 -0.0005 0.9996 0.1010 -0.0065 -0.0169

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19583
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.074
_diffrn_reflns_theta_min         2.943
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.988
_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    -15.00  10.00   0.50    1.50    --   -4.00 102.00-132.55   50
  2  ω      1.00  26.00   0.50    1.50    --    8.00  97.00 -91.76   50
  3  ω     21.00  46.00   0.50    1.50    --   12.00  71.00 -18.81   50
  4  ω     16.00  41.00   0.50    1.50    --   16.00  86.00  41.89   50
  5  ω     12.00  37.00   0.50    1.50    --   16.00  92.00 136.61   50
  6  ω     16.00  41.00   0.50    1.50    --   16.00  86.00  78.05   50
  7  ω     24.00  49.00   0.50    1.50    --   20.00  80.00   7.02   50
  8  ω     24.00  49.00   0.50    1.50    --   20.00  80.00 153.84   50
  9  ω     17.00  43.00   0.50    1.50    --   20.00  90.00-173.27   52
 10  ω    -59.00 -34.00   0.50    1.50    --  -24.00 -72.00  97.85   50
 11  ω    -39.00 -12.00   0.50    1.50    --  -28.00 120.00  -1.74   54
 12  ω     39.00  64.00   0.50    1.50    --   28.00  63.00 -92.96   50
 13  ω     38.00  63.00   0.50    1.50    --   28.00  67.00   7.52   50
 14  ω    -58.00 -33.00   0.50    1.50    --  -28.00 -78.00 -67.97   50
 15  ω     40.00  65.00   0.50    1.50    --   28.00  60.00 164.32   50
 16  ω     37.00  62.00   0.50    1.50    --   32.00  77.00 -43.73   50
 17  ω     36.00  61.00   0.50    1.50    --   32.00  79.00 156.86   50
 18  ω     36.00  61.00   0.50    1.50    --   32.00  80.00 -99.86   50
 19  ω     48.00  73.00   0.50    1.50    --   36.00  58.00-123.47   50
 20  ω     50.00  76.00   0.50    1.50    --   36.00  56.00  32.31   52
 21  ω     44.00  69.00   0.50    1.50    --   40.00  80.00 -61.11   50
 22  ω     48.00  73.00   0.50    1.50    --   40.00  72.00-176.01   50
 23  ω     57.00  82.00   0.50    1.50    --   44.00  58.00 -71.92   50
 24  ω     56.00  81.00   0.50    1.50    --   44.00  58.00   4.95   50
 25  ω     48.00  73.00   0.50    1.50    --   44.00  80.00 149.19   50
 26  ω     48.00  73.00   0.50    1.50    --   44.00  79.00 -50.10   50
 27  ω     60.00  85.00   0.50    1.50    --   48.00  59.00-111.56   50
 28  ω     58.00  83.00   0.50    1.50    --   48.00  70.00  72.37   50
 29  ω     52.00  77.00   0.50    1.50    --   48.00  80.00  48.93   50
 30  ω     60.00  85.00   0.50    1.50    --   48.00  57.00-119.90   50
 31  ω     60.00  85.00   0.50    1.50    --   48.00  60.00 -97.64   50
 32  ω     56.00  81.00   0.50    1.50    --   48.00  72.00  44.45   50
 33  ω     58.00  83.00   0.50    1.50    --   48.00  70.00  96.19   50
 34  ω     64.00  89.00   0.50    1.50    --   52.00  61.00 -15.98   50
 35  ω     63.00  88.00   0.50    1.50    --   52.00  63.00  91.42   50
 36  ω    -65.00 -16.00   0.50    1.50    --  -52.73 125.00-120.00   98
 37  ω     66.00  91.00   0.50    1.50    --   56.00  70.00 -39.92   50
 38  ω    -90.00 -64.00   0.50    1.50    --  -56.00 -72.00  10.17   52
 39  ω    -98.00 -73.00   0.50    1.50    --  -60.50 -66.00-121.30   50
 40  ω    -96.00 -71.00   0.50    1.50    --  -60.50 -68.00  25.20   50
 41  φ    269.00 353.00   0.50    1.50 -62.75 -60.50  20.00    --   168
 42  ω    -93.00 -68.00   0.50    1.50    --  -60.50 -75.00 -37.72   50
 43  ω    -99.00 -44.00   0.50    1.50    --  -60.50 148.00 -84.05  110
 44  ω    -90.00 -65.00   0.50    1.50    --  -60.50 -79.00-150.76   50
 45  ω   -100.00 -75.00   0.50    1.50    --  -60.50 -59.00  30.97   50
 46  ω    -97.00 -71.00   0.50    1.50    --  -60.50 -65.00 175.65   52
 47  φ     95.00 120.00   0.50    1.50 -78.31 -60.50 -60.00    --    50
 48  φ     25.00  57.00   0.50    1.50 -78.31 -60.50 -60.00    --    64
 49  φ    248.00 282.00   0.50    1.50 -78.31 -60.50 -60.00    --    68
 50  φ    310.00 343.00   0.50    1.50 -78.31 -60.50 -60.00    --    66
 51  ω    -94.00 -69.00   0.50    1.50    --  -60.50 -71.00   9.38   50
 52  ω    -90.00 -65.00   0.50    1.50    --  -60.50 -79.00  92.21   50
 53  ω    -96.00 -70.00   0.50    1.50    --  -60.50 -68.00-140.91   52
 54  ω    -99.00 -73.00   0.50    1.50    --  -60.50 -58.00 122.16   52
 55  ω     35.00  92.00   0.50    1.50    --   67.40-125.00 -30.00  114
 56  ω     38.00 102.00   0.50    1.50    --   67.40  15.00 -90.00  128
 57  ω     35.00  79.00   0.50    1.50    --   67.40-125.00 150.00   88
 58  ω     56.00  85.00   0.50    1.50    --   67.40-125.00  60.00   58
 59  ω     65.00  92.00   0.50    1.50    --   67.40-125.00 -90.00   54
 60  ω     37.00  63.00   0.50    1.50    --   67.40-125.00 -90.00   52
 61  ω     80.00 107.00   0.50    1.50    --   67.40  15.00 150.00   54
 62  ω     41.00  76.00   0.50    1.50    --   67.40  15.00 150.00   70
 63  ω     58.00  84.00   0.50    1.50    --   67.40-125.00 -60.00   52
 64  ω     40.00  91.00   0.50    1.50    --   67.40-125.00-150.00  102
 65  ω     75.00 101.00   0.50    1.50    --   68.00  75.00  96.59   52
 66  ω     75.00 101.00   0.50    1.50    --   68.00  76.00 162.89   52
 67  ω     75.00 100.00   0.50    1.50    --   68.00  75.00 -58.32   50
 68  ω     75.00 102.00   0.50    1.50    --   68.00  74.00   9.51   54
 69  ω     35.00  63.00   0.50    1.50    --   69.81-125.00  90.00   56
 70  ω     41.00  94.00   0.50    1.50    --   69.81   0.00   0.00  106
 71  ω     35.00  78.00   0.50    1.50    --   69.81   0.00 240.00   86
 72  ω     35.00  93.00   0.50    1.50    --   69.81   0.00  60.00  116
 73  ω     71.00  96.00   0.50    1.50    --   69.81-125.00  30.00   50
 74  ω     36.00  69.00   0.50    1.50    --   69.81-125.00   0.00   66
 75  ω     42.00  96.00   0.50    1.50    --   69.81   0.00 300.00  108
 76  ω     71.00  96.00   0.50    1.50    --   69.81-125.00  90.00   50
 77  φ    186.00 217.00   0.50    1.50  91.14  73.33  60.00    --    62
 78  φ    125.00 163.00   0.50    1.50  91.14  73.33  60.00    --    76
 79  φ    333.00 360.00   0.50    1.50  91.14  73.33  60.00    --    54
 80  φ    247.00 300.00   0.50    1.50  91.14  73.33  60.00    --   106
 81  φ    164.00 239.00   0.50    1.50  54.95  73.33   0.00    --   150
 82  φ    123.00 160.00   0.50    1.50  54.95  73.33   0.00    --    74
 83  ω     37.00  95.00   0.50    1.50    --   75.25-116.00-137.48  116
 84  φ     93.00 120.00   0.50    1.50  56.87  75.25   0.00    --    54
 85  φ      2.00  84.00   0.50    1.50  56.87  75.25   0.00    --   164
 86  φ     34.00  84.00   0.50    1.50  93.06  75.25  60.00    --   100
 87  ω     39.00  90.00   0.50    1.50    --   75.25-106.00 102.47  102
 88  ω     36.00  98.00   0.50    1.50    --   75.25-118.00 163.42  124
 89  φ    325.00 353.00   0.50    1.50  77.50  75.25 -20.00    --    56
 90  φ    242.00 293.00   0.50    1.50  77.50  75.25 -20.00    --   102
 91  ω     38.00  89.00   0.50    1.50    --   75.25-105.00 -91.23  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0391250000
_diffrn_orient_matrix_UB_12      0.0310470000
_diffrn_orient_matrix_UB_13      0.1010263000
_diffrn_orient_matrix_UB_21      -0.0328463000
_diffrn_orient_matrix_UB_22      0.1251716000
_diffrn_orient_matrix_UB_23      -0.0064347000
_diffrn_orient_matrix_UB_31      -0.3333120000
_diffrn_orient_matrix_UB_32      -0.0425937000
_diffrn_orient_matrix_UB_33      -0.0168076000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2959
_reflns_number_total             3122
_reflns_odcompleteness_completeness 98.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.184
_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)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0857
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C12(H12), C15(H15), C18(H18)
;
_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
Sb1 Sb 0.27532(4) 0.34009(2) 0.72428(2) 0.02562(10) Uani 1 1 d . . . . .
F2 F 0.4161(6) 0.58492(19) 0.67604(15) 0.0420(6) Uani 1 1 d . . . . .
F4 F 1.1737(6) 0.8059(2) 0.88167(18) 0.0553(7) Uani 1 1 d . . . . .
F5 F 1.1810(5) 0.61755(19) 0.95277(14) 0.0427(5) Uani 1 1 d . . . . .
F8 F 0.1031(5) 0.11643(17) 0.57639(13) 0.0393(5) Uani 1 1 d . . . . .
F10 F 0.7394(6) 0.1683(2) 0.34714(14) 0.0463(6) Uani 1 1 d . . . . .
F11 F 1.0203(5) 0.37371(19) 0.44795(15) 0.0384(5) Uani 1 1 d . . . . .
F14 F 0.2352(5) 0.2998(2) 0.91767(14) 0.0427(5) Uani 1 1 d . . . . .
F16 F 0.7365(6) -0.0100(2) 0.91977(16) 0.0486(6) Uani 1 1 d . . . . .
F17 F 0.8599(5) -0.01744(18) 0.74934(15) 0.0412(5) Uani 1 1 d . . . . .
C1 C 0.6053(7) 0.4936(3) 0.7789(2) 0.0247(7) Uani 1 1 d . . . . .
C2 C 0.6079(9) 0.5927(3) 0.7457(2) 0.0315(8) Uani 1 1 d . . . . .
C3 C 0.7933(10) 0.6995(3) 0.7777(3) 0.0392(9) Uani 1 1 d . . . . .
H3 H 0.790113 0.765793 0.752270 0.047 Uiso 1 1 calc R U . . .
C4 C 0.9826(9) 0.7049(3) 0.8482(3) 0.0373(9) Uani 1 1 d . . . . .
C5 C 0.9874(8) 0.6081(3) 0.8847(2) 0.0321(8) Uani 1 1 d . . . . .
C6 C 0.7985(8) 0.5029(3) 0.8513(2) 0.0289(7) Uani 1 1 d . . . . .
H6 H 0.799605 0.437073 0.877415 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4687(7) 0.2883(3) 0.5991(2) 0.0240(7) Uani 1 1 d . . . . .
C8 C 0.3335(8) 0.1820(3) 0.5443(2) 0.0302(8) Uani 1 1 d . . . . .
C9 C 0.4130(9) 0.1391(3) 0.4602(2) 0.0336(8) Uani 1 1 d . . . . .
H9 H 0.310986 0.066446 0.424883 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6466(9) 0.2055(3) 0.4292(2) 0.0323(8) Uani 1 1 d . . . . .
C11 C 0.7892(8) 0.3116(3) 0.4806(2) 0.0293(7) Uani 1 1 d . . . . .
C12 C 0.7005(8) 0.3544(3) 0.5647(2) 0.0272(7) Uani 1 1 d . . . . .
H12 H 0.797768 0.428615 0.598796 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4531(7) 0.2211(3) 0.7880(2) 0.0244(7) Uani 1 1 d . . . . .
C14 C 0.3905(8) 0.2200(3) 0.8747(2) 0.0290(7) Uani 1 1 d . . . . .
C15 C 0.4782(9) 0.1441(3) 0.9218(2) 0.0370(9) Uani 1 1 d . . . . .
H15 H 0.430596 0.146485 0.981985 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6370(9) 0.0654(3) 0.8779(3) 0.0343(8) Uani 1 1 d . . . . .
C17 C 0.7011(8) 0.0619(3) 0.7902(2) 0.0302(7) Uani 1 1 d . . . . .
C18 C 0.6113(8) 0.1381(3) 0.7449(2) 0.0267(7) Uani 1 1 d . . . . .
H18 H 0.656219 0.134560 0.684439 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C1 2.156(3) . ?
Sb1 C7 2.155(3) . ?
Sb1 C13 2.152(3) . ?
F2 C2 1.364(4) . ?
F4 C4 1.348(4) . ?
F5 C5 1.346(4) . ?
F8 C8 1.365(4) . ?
F10 C10 1.350(4) . ?
F11 C11 1.351(4) . ?
F14 C14 1.362(4) . ?
F16 C16 1.348(4) . ?
F17 C17 1.358(4) . ?
C1 C2 1.373(5) . ?
C1 C6 1.396(5) . ?
C2 C3 1.380(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(6) . ?
C4 C5 1.382(5) . ?
C5 C6 1.376(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 C12 1.389(5) . ?
C8 C9 1.367(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(5) . ?
C10 C11 1.377(5) . ?
C11 C12 1.384(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(5) . ?
C13 C18 1.397(5) . ?
C14 C15 1.380(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(6) . ?
C16 C17 1.379(5) . ?
C17 C18 1.370(5) . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Sb1 C1 97.41(12) . . ?
C13 Sb1 C1 96.06(12) . . ?
C13 Sb1 C7 94.83(12) . . ?
C2 C1 Sb1 117.7(3) . . ?
C2 C1 C6 117.6(3) . . ?
C6 C1 Sb1 124.5(2) . . ?
F2 C2 C1 117.9(3) . . ?
F2 C2 C3 117.7(3) . . ?
C1 C2 C3 124.3(4) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 C2 116.4(4) . . ?
C4 C3 H3 121.8 . . ?
F4 C4 C3 119.5(4) . . ?
F4 C4 C5 118.8(4) . . ?
C3 C4 C5 121.6(3) . . ?
F5 C5 C4 119.2(3) . . ?
F5 C5 C6 120.4(3) . . ?
C6 C5 C4 120.4(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C8 C7 Sb1 116.5(2) . . ?
C8 C7 C12 116.6(3) . . ?
C12 C7 Sb1 126.7(2) . . ?
F8 C8 C7 117.6(3) . . ?
F8 C8 C9 117.7(3) . . ?
C9 C8 C7 124.7(3) . . ?
C8 C9 H9 121.5 . . ?
C8 C9 C10 117.0(3) . . ?
C10 C9 H9 121.5 . . ?
F10 C10 C9 120.4(3) . . ?
F10 C10 C11 118.7(3) . . ?
C9 C10 C11 120.9(3) . . ?
F11 C11 C10 119.0(3) . . ?
F11 C11 C12 120.0(3) . . ?
C10 C11 C12 121.0(3) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C14 C13 Sb1 118.4(2) . . ?
C14 C13 C18 117.2(3) . . ?
C18 C13 Sb1 124.2(2) . . ?
F14 C14 C13 118.0(3) . . ?
F14 C14 C15 117.7(3) . . ?
C13 C14 C15 124.3(3) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 C14 116.9(3) . . ?
C16 C15 H15 121.5 . . ?
F16 C16 C15 120.6(3) . . ?
F16 C16 C17 118.5(4) . . ?
C15 C16 C17 120.9(3) . . ?
F17 C17 C16 118.9(3) . . ?
F17 C17 C18 120.0(3) . . ?
C18 C17 C16 121.1(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 H18 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C1 C2 F2 -4.7(4) . . . . ?
Sb1 C1 C2 C3 175.8(3) . . . . ?
Sb1 C1 C6 C5 -175.5(3) . . . . ?
Sb1 C7 C8 F8 -4.0(4) . . . . ?
Sb1 C7 C8 C9 175.3(3) . . . . ?
Sb1 C7 C12 C11 -176.2(3) . . . . ?
Sb1 C13 C14 F14 -4.3(4) . . . . ?
Sb1 C13 C14 C15 176.6(3) . . . . ?
Sb1 C13 C18 C17 -176.3(3) . . . . ?
F2 C2 C3 C4 179.6(3) . . . . ?
F4 C4 C5 F5 0.4(5) . . . . ?
F4 C4 C5 C6 -179.0(3) . . . . ?
F5 C5 C6 C1 -178.0(3) . . . . ?
F8 C8 C9 C10 -179.4(3) . . . . ?
F10 C10 C11 F11 -1.3(5) . . . . ?
F10 C10 C11 C12 179.2(3) . . . . ?
F11 C11 C12 C7 -177.9(3) . . . . ?
F14 C14 C15 C16 -179.3(3) . . . . ?
F16 C16 C17 F17 0.4(5) . . . . ?
F16 C16 C17 C18 -178.6(3) . . . . ?
F17 C17 C18 C13 -178.7(3) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
C2 C3 C4 F4 178.8(4) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 F5 178.8(4) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C1 1.3(5) . . . . ?
C6 C1 C2 F2 -178.8(3) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
C8 C7 C12 C11 -1.5(5) . . . . ?
C8 C9 C10 F10 179.4(3) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C9 C10 C11 F11 179.3(3) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C7 1.6(5) . . . . ?
C12 C7 C8 F8 -179.2(3) . . . . ?
C12 C7 C8 C9 0.1(5) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C13 C18 C17 -1.3(5) . . . . ?
C14 C15 C16 F16 178.6(3) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 F17 179.8(3) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C18 C13 C14 F14 -179.6(3) . . . . ?
C18 C13 C14 C15 1.3(5) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.666
_oxdiff_exptl_absorpt_empirical_full_min 0.380
####################################################################### 
# 
# 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_ag1mo
_database_code_depnum_ccdc_archive 'CCDC 1999322'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 F15 Sb'
_chemical_formula_sum            'C18 F15 Sb'
_chemical_formula_weight         622.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sb1 C18 F15'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   5.93250(10)
_cell_length_b                   20.3604(2)
_cell_length_c                   14.9916(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.8820(10)
_cell_angle_gamma                90
_cell_volume                     1808.52(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21986
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      32.3520
_cell_measurement_theta_min      2.0840
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.526
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.1519
1 0 -1 0.1328
-1 29 0 0.0402
0 -1 0 0.0820
0 0 -1 0.1928
0 0 1 0.2335
-1 1 -5 0.1869
1 0 5 0.2403
0 -2 -1 0.1114

_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.14
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
-0.9981 0.0022 0.9979 0.0664 0.0896 0.0592
0.9981 -0.0022 -0.9979 -0.0664 -0.0896 -0.0592
-0.8786 28.5460 0.4270 -0.7786 0.5964 0.1951
-0.0001 -0.9980 0.0005 0.0290 -0.0186 -0.0045
0.0001 -0.0008 -0.9981 -0.0152 -0.0315 0.0318
-0.0001 0.0008 0.9981 0.0152 0.0315 -0.0318
-0.9976 0.9954 -4.9914 -0.0538 -0.0810 0.2545
0.9977 0.0026 4.9909 0.0247 0.0995 -0.2500
-0.0002 -1.9967 -0.9972 0.0429 -0.0687 0.0228

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36719
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.539
_diffrn_reflns_theta_min         2.419
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  59.00   0.50    2.50    --  -25.01  57.00  90.00  240
  2  ω   -121.00 -57.00   0.50    2.50    --  -25.01-178.00  60.00  128
  3  ω     11.00 109.00   0.50    2.50    --   25.01  57.00-150.00  196
  4  ω    -42.00  45.00   0.50    2.50    --   25.01 -38.00-150.00  174
  5  ω    -10.00  17.00   0.50    2.50    --   25.01  77.00 150.00   54
  6  ω     74.00 116.00   0.50    2.50    --   25.01  77.00 150.00   84
  7  ω    -14.00 116.00   0.50    2.50    --   25.01  77.00 -30.00  260
  8  ω    -11.00 102.00   0.50    2.50    --   25.01  57.00 120.00  226
  9  ω     40.00 120.00   0.50    2.50    --   25.01-178.00  60.00  160
;
_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      -0.0513512000
_diffrn_orient_matrix_UB_12      -0.0290851000
_diffrn_orient_matrix_UB_13      0.0152333000
_diffrn_orient_matrix_UB_21      -0.0581902000
_diffrn_orient_matrix_UB_22      0.0186284000
_diffrn_orient_matrix_UB_23      0.0315689000
_diffrn_orient_matrix_UB_31      -0.0911749000
_diffrn_orient_matrix_UB_32      0.0045042000
_diffrn_orient_matrix_UB_33      -0.0318684000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5793
_reflns_number_total             6285
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.126
_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)+(0.0159P)²+1.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0475
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Sb1 Sb 0.39616(2) 0.44172(2) 0.79539(2) 0.01753(3) Uani 1 1 d . . . . .
F2 F 0.87697(15) 0.51428(5) 0.73311(6) 0.02300(18) Uani 1 1 d . . . . .
F3 F 0.99817(16) 0.64126(5) 0.72874(7) 0.0287(2) Uani 1 1 d . . . . .
F4 F 0.7323(2) 0.73464(5) 0.79854(7) 0.0351(2) Uani 1 1 d . . . . .
F5 F 0.34080(19) 0.70005(5) 0.87329(8) 0.0360(2) Uani 1 1 d . . . . .
F6 F 0.21480(16) 0.57294(5) 0.87637(6) 0.0266(2) Uani 1 1 d . . . . .
F8 F 0.17239(15) 0.46828(5) 0.60906(6) 0.02654(19) Uani 1 1 d . . . . .
F9 F 0.25963(19) 0.44079(5) 0.43886(7) 0.0333(2) Uani 1 1 d . . . . .
F10 F 0.65140(19) 0.37953(6) 0.40119(6) 0.0361(2) Uani 1 1 d . . . . .
F11 F 0.95223(17) 0.34517(5) 0.53597(7) 0.0320(2) Uani 1 1 d . . . . .
F12 F 0.87031(15) 0.37240(5) 0.70498(6) 0.02475(19) Uani 1 1 d . . . . .
F14 F 0.44477(17) 0.29380(5) 0.82806(7) 0.0319(2) Uani 1 1 d . . . . .
F15 F 0.7499(2) 0.21288(5) 0.91248(8) 0.0373(2) Uani 1 1 d . . . . .
F16 F 1.12278(19) 0.26485(5) 0.99928(7) 0.0370(2) Uani 1 1 d . . . . .
F17 F 1.18889(17) 0.39618(5) 1.00176(7) 0.0311(2) Uani 1 1 d . . . . .
F18 F 0.88696(17) 0.47668(5) 0.91980(7) 0.0286(2) Uani 1 1 d . . . . .
C1 C 0.5385(2) 0.53940(7) 0.80245(9) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.7381(2) 0.55916(7) 0.76642(9) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.8046(2) 0.62408(8) 0.76425(10) 0.0212(3) Uani 1 1 d . . . . .
C4 C 0.6692(3) 0.67165(8) 0.79992(10) 0.0237(3) Uani 1 1 d . . . . .
C5 C 0.4709(3) 0.65410(8) 0.83761(10) 0.0241(3) Uani 1 1 d . . . . .
C6 C 0.4090(2) 0.58879(8) 0.83829(9) 0.0201(3) Uani 1 1 d . . . . .
C7 C 0.5144(2) 0.42004(7) 0.66377(9) 0.0183(3) Uani 1 1 d . . . . .
C8 C 0.3665(2) 0.43674(7) 0.59288(10) 0.0201(3) Uani 1 1 d . . . . .
C9 C 0.4083(3) 0.42346(8) 0.50496(10) 0.0231(3) Uani 1 1 d . . . . .
C10 C 0.6070(3) 0.39254(8) 0.48576(10) 0.0247(3) Uani 1 1 d . . . . .
C11 C 0.7598(3) 0.37525(8) 0.55432(11) 0.0229(3) Uani 1 1 d . . . . .
C12 C 0.7123(2) 0.38936(7) 0.64166(10) 0.0199(3) Uani 1 1 d . . . . .
C13 C 0.6573(2) 0.38759(7) 0.86995(9) 0.0189(3) Uani 1 1 d . . . . .
C14 C 0.6287(3) 0.32012(8) 0.87134(10) 0.0217(3) Uani 1 1 d . . . . .
C15 C 0.7816(3) 0.27804(8) 0.91376(11) 0.0247(3) Uani 1 1 d . . . . .
C16 C 0.9715(3) 0.30423(8) 0.95742(10) 0.0247(3) Uani 1 1 d . . . . .
C17 C 1.0046(3) 0.37108(8) 0.95889(10) 0.0224(3) Uani 1 1 d . . . . .
C18 C 0.8473(3) 0.41196(7) 0.91586(10) 0.0199(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
Sb1 C1 2.1612(15) . ?
Sb1 C7 2.1723(14) . ?
Sb1 C13 2.1658(14) . ?
F2 C2 1.3432(16) . ?
F3 C3 1.3366(17) . ?
F4 C4 1.3363(18) . ?
F5 C5 1.3413(17) . ?
F6 C6 1.3506(17) . ?
F8 C8 1.3509(17) . ?
F9 C9 1.3401(18) . ?
F10 C10 1.3344(17) . ?
F11 C11 1.3363(17) . ?
F12 C12 1.3452(17) . ?
F14 C14 1.3519(18) . ?
F15 C15 1.3400(18) . ?
F16 C16 1.3365(18) . ?
F17 C17 1.3413(18) . ?
F18 C18 1.3394(17) . ?
C1 C2 1.386(2) . ?
C1 C6 1.390(2) . ?
C2 C3 1.380(2) . ?
C3 C4 1.383(2) . ?
C4 C5 1.378(2) . ?
C5 C6 1.380(2) . ?
C7 C8 1.386(2) . ?
C7 C12 1.385(2) . ?
C8 C9 1.380(2) . ?
C9 C10 1.380(2) . ?
C10 C11 1.381(2) . ?
C11 C12 1.383(2) . ?
C13 C14 1.384(2) . ?
C13 C18 1.383(2) . ?
C14 C15 1.380(2) . ?
C15 C16 1.381(2) . ?
C16 C17 1.375(2) . ?
C17 C18 1.385(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 Sb1 C7 95.07(5) . . ?
C1 Sb1 C13 100.11(5) . . ?
C13 Sb1 C7 96.33(5) . . ?
C2 C1 Sb1 125.98(10) . . ?
C2 C1 C6 116.13(14) . . ?
C6 C1 Sb1 117.56(11) . . ?
F2 C2 C1 119.96(13) . . ?
F2 C2 C3 117.49(13) . . ?
C3 C2 C1 122.54(13) . . ?
F3 C3 C2 120.81(13) . . ?
F3 C3 C4 119.87(14) . . ?
C2 C3 C4 119.32(14) . . ?
F4 C4 C3 119.87(15) . . ?
F4 C4 C5 120.04(14) . . ?
C5 C4 C3 120.09(14) . . ?
F5 C5 C4 120.21(15) . . ?
F5 C5 C6 120.70(15) . . ?
C4 C5 C6 119.09(14) . . ?
F6 C6 C1 119.37(14) . . ?
F6 C6 C5 117.81(13) . . ?
C5 C6 C1 122.82(14) . . ?
C8 C7 Sb1 115.19(10) . . ?
C12 C7 Sb1 128.71(11) . . ?
C12 C7 C8 116.03(13) . . ?
F8 C8 C7 119.43(13) . . ?
F8 C8 C9 117.40(13) . . ?
C9 C8 C7 123.16(14) . . ?
F9 C9 C8 120.76(15) . . ?
F9 C9 C10 120.21(14) . . ?
C10 C9 C8 119.02(14) . . ?
F10 C10 C9 120.03(15) . . ?
F10 C10 C11 120.18(15) . . ?
C9 C10 C11 119.79(14) . . ?
F11 C11 C10 119.94(14) . . ?
F11 C11 C12 120.45(14) . . ?
C10 C11 C12 119.61(14) . . ?
F12 C12 C7 121.07(13) . . ?
F12 C12 C11 116.54(13) . . ?
C11 C12 C7 122.39(14) . . ?
C14 C13 Sb1 115.32(11) . . ?
C18 C13 Sb1 128.18(11) . . ?
C18 C13 C14 116.50(13) . . ?
F14 C14 C13 118.87(13) . . ?
F14 C14 C15 118.11(14) . . ?
C15 C14 C13 123.02(15) . . ?
F15 C15 C14 121.32(15) . . ?
F15 C15 C16 119.97(14) . . ?
C14 C15 C16 118.70(14) . . ?
F16 C16 C15 120.22(15) . . ?
F16 C16 C17 119.62(15) . . ?
C17 C16 C15 120.15(14) . . ?
F17 C17 C16 119.81(14) . . ?
F17 C17 C18 120.54(14) . . ?
C16 C17 C18 119.65(14) . . ?
F18 C18 C13 120.80(13) . . ?
F18 C18 C17 117.24(13) . . ?
C13 C18 C17 121.95(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C1 C2 F2 -9.06(19) . . . . ?
Sb1 C1 C2 C3 171.98(11) . . . . ?
Sb1 C1 C6 F6 7.70(18) . . . . ?
Sb1 C1 C6 C5 -172.89(12) . . . . ?
Sb1 C7 C8 F8 4.33(18) . . . . ?
Sb1 C7 C8 C9 -176.54(12) . . . . ?
Sb1 C7 C12 F12 -4.7(2) . . . . ?
Sb1 C7 C12 C11 176.08(11) . . . . ?
Sb1 C13 C14 F14 -0.51(18) . . . . ?
Sb1 C13 C14 C15 178.36(12) . . . . ?
Sb1 C13 C18 F18 1.4(2) . . . . ?
Sb1 C13 C18 C17 -178.15(11) . . . . ?
F2 C2 C3 F3 1.2(2) . . . . ?
F2 C2 C3 C4 -178.38(13) . . . . ?
F3 C3 C4 F4 0.2(2) . . . . ?
F3 C3 C4 C5 -179.18(14) . . . . ?
F4 C4 C5 F5 -0.2(2) . . . . ?
F4 C4 C5 C6 179.98(14) . . . . ?
F5 C5 C6 F6 -0.4(2) . . . . ?
F5 C5 C6 C1 -179.79(14) . . . . ?
F8 C8 C9 F9 -0.7(2) . . . . ?
F8 C8 C9 C10 178.66(14) . . . . ?
F9 C9 C10 F10 -0.3(2) . . . . ?
F9 C9 C10 C11 179.58(14) . . . . ?
F10 C10 C11 F11 -0.3(2) . . . . ?
F10 C10 C11 C12 179.62(14) . . . . ?
F11 C11 C12 F12 1.2(2) . . . . ?
F11 C11 C12 C7 -179.55(14) . . . . ?
F14 C14 C15 F15 -0.1(2) . . . . ?
F14 C14 C15 C16 179.31(14) . . . . ?
F15 C15 C16 F16 -0.7(2) . . . . ?
F15 C15 C16 C17 -179.99(15) . . . . ?
F16 C16 C17 F17 0.4(2) . . . . ?
F16 C16 C17 C18 -179.70(14) . . . . ?
F17 C17 C18 F18 -0.5(2) . . . . ?
F17 C17 C18 C13 179.01(14) . . . . ?
C1 C2 C3 F3 -179.84(13) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C2 C1 C6 F6 -178.51(13) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
C2 C3 C4 F4 179.72(14) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C3 C4 C5 F5 179.14(14) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C5 C6 F6 179.44(14) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C6 C1 C2 F2 177.75(12) . . . . ?
C6 C1 C2 C3 -1.2(2) . . . . ?
C7 C8 C9 F9 -179.87(14) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
C8 C7 C12 F12 178.41(13) . . . . ?
C8 C7 C12 C11 -0.8(2) . . . . ?
C8 C9 C10 F10 -179.65(14) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 F11 179.87(14) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C10 C11 C12 F12 -178.69(14) . . . . ?
C10 C11 C12 C7 0.5(2) . . . . ?
C12 C7 C8 F8 -178.36(13) . . . . ?
C12 C7 C8 C9 0.8(2) . . . . ?
C13 C14 C15 F15 -178.93(14) . . . . ?
C13 C14 C15 C16 0.4(2) . . . . ?
C14 C13 C18 F18 -178.65(13) . . . . ?
C14 C13 C18 C17 1.8(2) . . . . ?
C14 C15 C16 F16 179.91(14) . . . . ?
C14 C15 C16 C17 0.6(2) . . . . ?
C15 C16 C17 F17 179.70(14) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C16 C17 C18 F18 179.61(14) . . . . ?
C16 C17 C18 C13 -0.9(2) . . . . ?
C18 C13 C14 F14 179.50(13) . . . . ?
C18 C13 C14 C15 -1.6(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.845
####################################################################### 
# 
# 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_agn-02-15a
_database_code_depnum_ccdc_archive 'CCDC 1999321'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H6 F9 Sb'
_chemical_formula_sum            'C18 H6 F9 Sb'
_chemical_formula_weight         514.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sb1 C18 F9 H6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.2444(2)
_cell_length_b                   17.0576(3)
_cell_length_c                   9.53580(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1666.33(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16574
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      32.9940
_cell_measurement_theta_min      2.9030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.51a (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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 1 0.2561
0 1 -1 0.0645
0 1 0 0.1567
0 -1 0 0.1878
-1 0 0 0.3155
0 -1 1 0.1146
0 1 1 0.1680
0 -1 -1 0.1496
1 -1 0 0.3106
1 0 -1 0.1872

_exptl_crystal_size_max          0.601
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.179
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
2.0001 -0.0008 0.9971 -0.0840 0.1255 0.0431
-0.0014 0.9994 -0.9972 -0.0358 -0.0745 0.0196
0.0004 0.9989 0.0003 0.0006 -0.0131 0.0395
-0.0004 -0.9989 -0.0003 -0.0006 0.0131 -0.0395
-0.9991 0.0002 0.0002 0.0602 -0.0320 -0.0116
0.0014 -0.9994 0.9972 0.0358 0.0745 -0.0196
0.0022 0.9984 0.9978 0.0370 0.0484 0.0593
-0.0022 -0.9984 -0.9978 -0.0370 -0.0484 -0.0593
0.9987 -0.9991 -0.0005 -0.0609 0.0451 -0.0278
0.9973 0.0004 -0.9977 -0.0966 -0.0295 -0.0082

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22146
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.233
_diffrn_reflns_theta_min         2.388
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  45.00   0.50    3.00    --    0.03  57.00-120.00   92
  2  ω    -22.00  21.00   0.50    3.00    --    0.03 -99.00 120.00   86
  3  ω    -18.00  21.00   0.50    3.00    --    0.03 -99.00 150.00   78
  4  ω    -23.00  20.00   0.50    3.00    --    0.03 -99.00  60.00   86
  5  ω    -29.00   4.00   0.50    3.00    --    0.03 -24.00  10.00   66
  6  ω    -17.00  11.00   0.50    3.00    --    0.03 -99.00 -60.00   56
  7  ω     -9.00  50.00   0.50    3.00    --    0.03  24.00 174.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0602606000
_diffrn_orient_matrix_UB_12      0.0006527000
_diffrn_orient_matrix_UB_13      0.0365879000
_diffrn_orient_matrix_UB_21      0.0320562000
_diffrn_orient_matrix_UB_22      -0.0131083000
_diffrn_orient_matrix_UB_23      0.0615565000
_diffrn_orient_matrix_UB_31      0.0116538000
_diffrn_orient_matrix_UB_32      0.0394850000
_diffrn_orient_matrix_UB_33      0.0199224000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2858
_reflns_number_total             3079
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.51a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.51a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.51a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.073
_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     133
_refine_ls_number_reflns         3079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+0.9280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0495
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C3(H3)
;
_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
Sb1 Sb 0.57784(2) 0.750000 0.89156(2) 0.01655(4) Uani 1 2 d S T P . .
F2 F 0.49209(9) 0.61231(5) 0.67406(9) 0.02612(17) Uani 1 1 d . . . . .
F6 F 0.27513(8) 0.67036(6) 0.84882(10) 0.03054(19) Uani 1 1 d . . . . .
F10 F 0.64532(10) 0.63247(6) 1.13190(10) 0.0357(2) Uani 1 1 d . . . . .
F4 F 0.36723(17) 0.750000 0.27197(13) 0.0389(3) Uani 1 2 d S T P . .
F8 F 0.28069(11) 0.47004(6) 1.18142(11) 0.0403(2) Uani 1 1 d . . . . .
C1 C 0.48984(17) 0.750000 0.68580(18) 0.0179(3) Uani 1 2 d S T P . .
C5 C 0.46507(12) 0.65629(7) 0.98540(13) 0.0184(2) Uani 1 1 d . . . . .
C2 C 0.46919(13) 0.68192(8) 0.60977(13) 0.0195(2) Uani 1 1 d . . . . .
C6 C 0.33917(13) 0.63222(8) 0.95135(14) 0.0214(2) Uani 1 1 d . . . . .
C10 C 0.52273(14) 0.61278(8) 1.09131(13) 0.0220(2) Uani 1 1 d . . . . .
C9 C 0.46583(15) 0.55010(8) 1.16027(14) 0.0254(3) Uani 1 1 d . . . . .
H9 H 0.510135 0.521935 1.231828 0.030 Uiso 1 1 calc R U . . .
C7 C 0.27453(14) 0.57056(8) 1.01459(15) 0.0261(3) Uani 1 1 d . . . . .
H7 H 0.188569 0.556099 0.987627 0.031 Uiso 1 1 calc R U . . .
C3 C 0.42831(13) 0.67888(9) 0.47166(14) 0.0241(3) Uani 1 1 d . . . . .
H3 H 0.414692 0.630531 0.424420 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4084(2) 0.750000 0.40645(19) 0.0258(4) Uani 1 2 d S T P . .
C8 C 0.34071(16) 0.53103(9) 1.11866(15) 0.0264(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
Sb1 C1 2.1592(17) . ?
Sb1 C5 2.1657(12) 7_575 ?
Sb1 C5 2.1657(12) . ?
F2 C2 1.3567(15) . ?
F6 C6 1.3451(15) . ?
F10 C10 1.3564(17) . ?
F4 C4 1.350(2) . ?
F8 C8 1.3486(16) . ?
C1 C2 1.3852(16) . ?
C1 C2 1.3852(16) 7_575 ?
C5 C6 1.3920(18) . ?
C5 C10 1.3856(17) . ?
C2 C3 1.3830(18) . ?
C6 C7 1.3814(18) . ?
C10 C9 1.3839(19) . ?
C9 H9 0.9500 . ?
C9 C8 1.381(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.3783(17) . ?

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 Sb1 C5 98.79(4) . 7_575 ?
C1 Sb1 C5 98.79(4) . . ?
C5 Sb1 C5 95.13(7) 7_575 . ?
C2 C1 Sb1 122.64(8) 7_575 . ?
C2 C1 Sb1 122.64(8) . . ?
C2 C1 C2 113.92(16) 7_575 . ?
C6 C5 Sb1 128.00(9) . . ?
C10 C5 Sb1 117.98(9) . . ?
C10 C5 C6 114.02(12) . . ?
F2 C2 C1 118.08(11) . . ?
F2 C2 C3 116.73(12) . . ?
C3 C2 C1 125.18(13) . . ?
F6 C6 C5 118.61(11) . . ?
F6 C6 C7 116.85(12) . . ?
C7 C6 C5 124.53(12) . . ?
F10 C10 C5 118.04(12) . . ?
F10 C10 C9 116.47(12) . . ?
C9 C10 C5 125.49(13) . . ?
C10 C9 H9 122.1 . . ?
C8 C9 C10 115.88(13) . . ?
C8 C9 H9 122.1 . . ?
C6 C7 H7 121.6 . . ?
C8 C7 C6 116.81(13) . . ?
C8 C7 H7 121.6 . . ?
C2 C3 H3 121.9 . . ?
C4 C3 C2 116.18(14) . . ?
C4 C3 H3 121.9 . . ?
F4 C4 C3 118.34(9) . . ?
F4 C4 C3 118.34(9) . 7_575 ?
C3 C4 C3 123.33(18) . 7_575 ?
F8 C8 C9 118.53(13) . . ?
F8 C8 C7 118.21(14) . . ?
C7 C8 C9 123.26(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
Sb1 C1 C2 F2 7.44(19) . . . . ?
Sb1 C1 C2 C3 -171.68(11) . . . . ?
Sb1 C5 C6 F6 -0.50(18) . . . . ?
Sb1 C5 C6 C7 178.64(11) . . . . ?
Sb1 C5 C10 F10 1.33(17) . . . . ?
Sb1 C5 C10 C9 -178.58(11) . . . . ?
F2 C2 C3 C4 -178.47(14) . . . . ?
F6 C6 C7 C8 179.38(13) . . . . ?
F10 C10 C9 C8 179.55(13) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C5 C10 C9 C8 -0.5(2) . . . . ?
C2 C1 C2 F2 177.44(8) 7_575 . . . ?
C2 C1 C2 C3 -1.7(3) 7_575 . . . ?
C2 C3 C4 F4 -179.35(16) . . . . ?
C2 C3 C4 C3 0.5(3) . . . 7_575 ?
C6 C5 C10 F10 -179.62(12) . . . . ?
C6 C5 C10 C9 0.5(2) . . . . ?
C6 C7 C8 F8 -179.34(13) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C10 C5 C6 F6 -179.44(12) . . . . ?
C10 C5 C6 C7 -0.3(2) . . . . ?
C10 C9 C8 F8 179.48(13) . . . . ?
C10 C9 C8 C7 0.4(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.358
_oxdiff_exptl_absorpt_empirical_full_min 0.842
####################################################################### 
# 
# 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_catalyst_13
_database_code_depnum_ccdc_archive 'CCDC 1999326'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-08
_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         '2(C24 H6 Cl4 F9 O2 Sb), C H2 Cl2'
_chemical_formula_sum            'C49 H14 Cl10 F18 O4 Sb2'
_chemical_formula_weight         1606.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C49 H14 Cl10 F18 O4 Sb2'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   11.4280(2)
_cell_length_b                   14.4693(2)
_cell_length_c                   17.6698(2)
_cell_angle_alpha                103.0960(10)
_cell_angle_beta                 97.1000(10)
_cell_angle_gamma                102.8310(10)
_cell_volume                     2727.81(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39195
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      33.1840
_cell_measurement_theta_min      2.3490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.51a (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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1548
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0572
-1 1 0 0.0646
0 0 1 0.0971
0 0 -1 0.1084
0 1 0 0.0248
0 -1 0 0.0358

_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.061
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
0.9990 -0.9993 -0.0010 0.0031 -0.0004 -0.0717
-0.9990 0.9993 0.0010 -0.0031 0.0004 0.0717
0.0003 -0.0005 0.9994 -0.0049 -0.0416 0.0011
-0.0003 0.0005 -0.9994 0.0049 0.0416 -0.0011
0.0005 0.9993 0.0003 0.0405 -0.0178 0.0275
-0.0005 -0.9993 -0.0003 -0.0405 0.0178 -0.0275

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.274
_diffrn_reflns_theta_min         2.362
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  23.00   0.50   30.00    --    0.03 -99.00-180.00   66
  2  ω    -42.00   4.00   0.50   30.00    --    0.03 -77.00  30.00   92
  3  ω     -1.00  34.00   0.50   30.00    --    0.03  57.00-150.00   70
  4  ω    -42.00   7.00   0.50   30.00    --    0.03 -77.00  90.00   98
  5  ω    -21.00   9.00   0.50   30.00    --    0.03 -99.00 -60.00   60
  6  ω    -23.00  23.00   0.50   30.00    --    0.03 -99.00-120.00   92
  7  ω    -22.00  22.00   0.50   30.00    --    0.03 -99.00   0.00   88
  8  ω    -20.00  12.00   0.50   30.00    --    0.03 -99.00 150.00   64
  9  ω     -2.00  37.00   0.50   30.00    --    0.03  37.00 120.00   78
 10  ω     -5.00  40.00   0.50   30.00    --    0.03  77.00   0.00   90
 11  ω    -47.00 -16.00   0.50   30.00    --    0.03 -57.00 -30.00   62
 12  ω    -42.00 -17.00   0.50   30.00    --    0.03 -57.00-180.00   50
 13  ω    -36.00  -9.00   0.50   30.00    --    0.03 -77.00 -90.00   54
 14  ω     12.00  44.00   0.50   30.00    --    0.03  77.00  90.00   64
 15  ω      6.00  52.00   0.50   30.00    --    0.03  37.00 -30.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0435733000
_diffrn_orient_matrix_UB_12      0.0404922000
_diffrn_orient_matrix_UB_13      -0.0049319000
_diffrn_orient_matrix_UB_21      -0.0183086000
_diffrn_orient_matrix_UB_22      -0.0178333000
_diffrn_orient_matrix_UB_23      -0.0416162000
_diffrn_orient_matrix_UB_31      -0.0442595000
_diffrn_orient_matrix_UB_32      0.0275177000
_diffrn_orient_matrix_UB_33      0.0011280000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16098
_reflns_number_total             19144
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.51a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.51a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.51a (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         1.330
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         19144
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+0.7552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          
;
A disordered dichloromethane molecule was fitted using two components and the following restraints/constraints :
DFIX 1.771 0.01 Cl2S C6S Cl1S C6S
DFIX 2.916 0.03 Cl2S Cl1S
DFIX 1.771 0.01 Cl3S C5S Cl4S C5S
DFIX 2.916 0.03 Cl3S Cl4S
EADP Cl2S Cl4S
EADP Cl3S Cl1S
EADP C6S C5S
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2S-C6S = Cl1S-C6S
 1.771 with sigma of 0.01
 Cl2S-Cl1S
 2.916 with sigma of 0.03
 Cl3S-C5S = Cl4S-C5S
 1.771 with sigma of 0.01
 Cl3S-Cl4S
 2.916 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Uanis(Cl2S) = Uanis(Cl4S)
Uanis(Cl3S) = Uanis(Cl1S)
Uanis(C6S) = Uanis(C5S)
4. Others
 Sof(Cl3S)=Sof(Cl4S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=1-FVAR(1)
 Sof(Cl1S)=Sof(Cl2S)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C6S(H6SA,H6SB), C5S(H5SA,H5SB)
5.b Aromatic/amide H refined with riding coordinates:
 C21A(H21A), C23A(H23A), C11A(H11A), C9A(H9A), C15A(H15A), C17A(H17A),
 C9B(H9B), C11B(H11B), C23B(H23B), C21B(H21B), C17B(H17B), C15B(H15B)
;
_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
Sb1A Sb 0.56922(2) 0.71188(2) 0.78232(2) 0.01931(3) Uani 1 1 d . . . . .
Cl4A Cl 0.19032(5) 0.47974(4) 0.80977(3) 0.03303(11) Uani 1 1 d . . . . .
Cl3A Cl 0.13866(5) 0.52832(4) 0.98315(4) 0.03633(12) Uani 1 1 d . . . . .
Cl2A Cl 0.31073(6) 0.71101(4) 1.11043(3) 0.03913(13) Uani 1 1 d . . . . .
Cl1A Cl 0.52102(5) 0.85200(4) 1.05926(3) 0.03237(10) Uani 1 1 d . . . . .
F20A F 0.85618(12) 0.80454(10) 0.76410(8) 0.0331(3) Uani 1 1 d . . . . .
F22A F 0.87581(14) 1.14012(10) 0.82284(10) 0.0444(4) Uani 1 1 d . . . . .
F24A F 0.50896(11) 0.91299(10) 0.81432(9) 0.0331(3) Uani 1 1 d . . . . .
F12A F 0.29883(13) 0.72015(12) 0.71277(8) 0.0398(3) Uani 1 1 d . . . . .
F10A F 0.28056(14) 0.62402(13) 0.43997(8) 0.0461(4) Uani 1 1 d . . . . .
F8A F 0.64221(12) 0.65837(12) 0.61266(8) 0.0397(3) Uani 1 1 d . . . . .
F14A F 0.55172(11) 0.49583(9) 0.68155(7) 0.0297(2) Uani 1 1 d . . . . .
F18A F 0.82073(12) 0.73422(9) 0.89401(7) 0.0316(3) Uani 1 1 d . . . . .
F16A F 0.89138(13) 0.42400(11) 0.80809(10) 0.0406(3) Uani 1 1 d . . . . .
O2A O 0.41845(13) 0.61221(10) 0.79215(8) 0.0253(3) Uani 1 1 d . . . . .
O1A O 0.55491(12) 0.76959(10) 0.89470(8) 0.0236(3) Uani 1 1 d . . . . .
C6A C 0.38735(16) 0.63221(14) 0.86331(11) 0.0209(3) Uani 1 1 d . . . . .
C5A C 0.28594(16) 0.57641(14) 0.88225(11) 0.0232(3) Uani 1 1 d . . . . .
C4A C 0.26206(17) 0.60077(15) 0.95906(12) 0.0252(4) Uani 1 1 d . . . . .
C3A C 0.33660(18) 0.68351(15) 1.01503(12) 0.0257(4) Uani 1 1 d . . . . .
C2A C 0.43414(17) 0.74383(14) 0.99401(11) 0.0229(3) Uani 1 1 d . . . . .
C1A C 0.46136(16) 0.71670(13) 0.91917(11) 0.0208(3) Uani 1 1 d . . . . .
C19A C 0.68090(17) 0.85487(14) 0.79306(11) 0.0218(3) Uani 1 1 d . . . . .
C20A C 0.80207(17) 0.87831(14) 0.78457(11) 0.0241(3) Uani 1 1 d . . . . .
C21A C 0.87050(18) 0.97307(15) 0.79455(12) 0.0274(4) Uani 1 1 d . . . . .
H21A H 0.953881 0.986934 0.789267 0.033 Uiso 1 1 calc R . . . .
C22A C 0.8119(2) 1.04659(15) 0.81256(13) 0.0300(4) Uani 1 1 d . . . . .
C23A C 0.6907(2) 1.02963(15) 0.82024(13) 0.0299(4) Uani 1 1 d . . . . .
H23A H 0.652135 1.081637 0.832162 0.036 Uiso 1 1 calc R . . . .
C24A C 0.62904(17) 0.93345(15) 0.80966(12) 0.0246(4) Uani 1 1 d . . . . .
C7A C 0.47232(17) 0.68709(14) 0.66583(11) 0.0231(3) Uani 1 1 d . . . . .
C12A C 0.35201(19) 0.69165(15) 0.65070(12) 0.0264(4) Uani 1 1 d . . . . .
C11A C 0.2846(2) 0.67065(16) 0.57583(13) 0.0308(4) Uani 1 1 d . . . . .
H11A H 0.202154 0.674032 0.567287 0.037 Uiso 1 1 calc R . . . .
C10A C 0.3436(2) 0.64444(16) 0.51401(12) 0.0310(4) Uani 1 1 d . . . . .
C9A C 0.4627(2) 0.63887(18) 0.52342(12) 0.0329(4) Uani 1 1 d . . . . .
H9A H 0.500555 0.620349 0.479464 0.039 Uiso 1 1 calc R . . . .
C8A C 0.52425(18) 0.66159(16) 0.60001(12) 0.0274(4) Uani 1 1 d . . . . .
C13A C 0.68421(17) 0.61805(14) 0.78680(11) 0.0218(3) Uani 1 1 d . . . . .
C14A C 0.65320(17) 0.52368(14) 0.73742(11) 0.0238(3) Uani 1 1 d . . . . .
C15A C 0.72042(19) 0.45665(15) 0.74319(13) 0.0280(4) Uani 1 1 d . . . . .
H15A H 0.696572 0.392075 0.709014 0.034 Uiso 1 1 calc R . . . .
C16A C 0.82386(19) 0.48776(16) 0.80088(13) 0.0291(4) Uani 1 1 d . . . . .
C17A C 0.86244(19) 0.58118(16) 0.85203(12) 0.0285(4) Uani 1 1 d . . . . .
H17A H 0.934985 0.600964 0.890727 0.034 Uiso 1 1 calc R . . . .
C18A C 0.78956(18) 0.64374(15) 0.84358(11) 0.0246(4) Uani 1 1 d . . . . .
Sb1B Sb 0.73931(2) 0.82229(2) 0.32602(2) 0.01776(3) Uani 1 1 d . . . . .
Cl1B Cl 0.29821(4) 0.80918(3) 0.31198(3) 0.02358(8) Uani 1 1 d . . . . .
Cl2B Cl 0.23001(4) 0.86953(4) 0.48062(3) 0.02626(9) Uani 1 1 d . . . . .
Cl3B Cl 0.43437(4) 0.92892(3) 0.63133(3) 0.02390(8) Uani 1 1 d . . . . .
Cl4B Cl 0.70152(4) 0.92368(4) 0.61302(3) 0.02594(9) Uani 1 1 d . . . . .
F8B F 0.99128(11) 0.77830(9) 0.29664(8) 0.0297(2) Uani 1 1 d . . . . .
F10B F 1.01355(17) 0.52790(14) 0.42087(13) 0.0595(5) Uani 1 1 d . . . . .
F12B F 0.67161(13) 0.65599(11) 0.41749(10) 0.0425(3) Uani 1 1 d . . . . .
F24B F 0.54954(12) 0.62810(9) 0.22311(8) 0.0340(3) Uani 1 1 d . . . . .
F22B F 0.64165(13) 0.59425(10) -0.03061(7) 0.0360(3) Uani 1 1 d . . . . .
F20B F 0.85933(12) 0.86762(10) 0.17352(8) 0.0355(3) Uani 1 1 d . . . . .
F18B F 0.70309(11) 0.98892(10) 0.24085(7) 0.0306(3) Uani 1 1 d . . . . .
F14B F 0.99666(10) 0.94405(9) 0.42844(7) 0.0260(2) Uani 1 1 d . . . . .
F16B F 1.02875(14) 1.25482(10) 0.38334(10) 0.0436(3) Uani 1 1 d . . . . .
O1B O 0.56188(11) 0.81593(10) 0.31838(7) 0.0212(2) Uani 1 1 d . . . . .
O2B O 0.73101(11) 0.86495(10) 0.44465(7) 0.0215(2) Uani 1 1 d . . . . .
C1B C 0.52689(15) 0.84021(13) 0.38924(10) 0.0183(3) Uani 1 1 d . . . . .
C2B C 0.40740(15) 0.84056(13) 0.39616(10) 0.0184(3) Uani 1 1 d . . . . .
C3B C 0.37771(15) 0.86799(13) 0.47155(11) 0.0192(3) Uani 1 1 d . . . . .
C4B C 0.46859(16) 0.89418(13) 0.53851(10) 0.0192(3) Uani 1 1 d . . . . .
C5B C 0.58848(15) 0.89296(13) 0.53100(10) 0.0183(3) Uani 1 1 d . . . . .
C6B C 0.61808(15) 0.86694(13) 0.45671(10) 0.0182(3) Uani 1 1 d . . . . .
C7B C 0.83150(16) 0.72209(13) 0.35881(11) 0.0212(3) Uani 1 1 d . . . . .
C8B C 0.94377(17) 0.71702(14) 0.33858(11) 0.0222(3) Uani 1 1 d . . . . .
C9B C 1.00829(19) 0.65393(16) 0.35886(13) 0.0290(4) Uani 1 1 d . . . . .
H9B H 1.085950 0.653332 0.345122 0.035 Uiso 1 1 calc R . . . .
C10B C 0.9539(2) 0.59152(17) 0.40030(15) 0.0357(5) Uani 1 1 d . . . . .
C11B C 0.8416(2) 0.59058(17) 0.42217(16) 0.0374(5) Uani 1 1 d . . . . .
H11B H 0.806568 0.546840 0.450941 0.045 Uiso 1 1 calc R . . . .
C12B C 0.78333(18) 0.65646(16) 0.39998(13) 0.0282(4) Uani 1 1 d . . . . .
C19B C 0.70163(16) 0.75294(13) 0.20237(10) 0.0209(3) Uani 1 1 d . . . . .
C24B C 0.61354(17) 0.66436(14) 0.17247(11) 0.0240(3) Uani 1 1 d . . . . .
C23B C 0.58937(18) 0.60970(15) 0.09484(12) 0.0275(4) Uani 1 1 d . . . . .
H23B H 0.526307 0.550416 0.076175 0.033 Uiso 1 1 calc R . . . .
C22B C 0.66157(19) 0.64576(15) 0.04599(11) 0.0266(4) Uani 1 1 d . . . . .
C21B C 0.75354(19) 0.73193(16) 0.07035(11) 0.0279(4) Uani 1 1 d . . . . .
H21B H 0.802368 0.754811 0.035241 0.034 Uiso 1 1 calc R . . . .
C20B C 0.77039(17) 0.78290(14) 0.14874(11) 0.0239(3) Uani 1 1 d . . . . .
C13B C 0.84651(15) 0.96374(13) 0.33593(10) 0.0191(3) Uani 1 1 d . . . . .
C18B C 0.80666(17) 1.02592(15) 0.29553(11) 0.0233(3) Uani 1 1 d . . . . .
C17B C 0.86688(19) 1.12389(16) 0.30928(13) 0.0286(4) Uani 1 1 d . . . . .
H17B H 0.838238 1.165043 0.280524 0.034 Uiso 1 1 calc R . . . .
C16B C 0.9706(2) 1.15872(15) 0.36686(13) 0.0296(4) Uani 1 1 d . . . . .
C15B C 1.01764(17) 1.10154(14) 0.40875(12) 0.0252(4) Uani 1 1 d . . . . .
H15B H 1.090045 1.127693 0.447628 0.030 Uiso 1 1 calc R . . . .
C14B C 0.95370(16) 1.00419(13) 0.39107(11) 0.0208(3) Uani 1 1 d . . . . .
Cl1S Cl 0.8431(3) 0.0053(2) 0.02801(19) 0.1682(12) Uani 0.818(2) 1 d D . P A 2
Cl2S Cl 0.83616(19) 0.20512(16) 0.11691(11) 0.1098(6) Uani 0.818(2) 1 d D . P A
2
C6S C 0.7614(7) 0.0889(6) 0.0481(6) 0.172(5) Uani 0.818(2) 1 d D . P A 2
H6SA H 0.689418 0.058704 0.068308 0.206 Uiso 0.818(2) 1 calc R . P A 2
H6SB H 0.730635 0.101685 -0.002417 0.206 Uiso 0.818(2) 1 calc R . P A 2
Cl3S Cl 0.9174(14) 0.0632(10) 0.0248(9) 0.1682(12) Uani 0.182(2) 1 d D . P A 1
Cl4S Cl 0.7391(9) 0.1251(8) 0.1046(5) 0.1098(6) Uani 0.182(2) 1 d D . P A 1
C5S C 0.854(3) 0.1640(17) 0.049(2) 0.172(5) Uani 0.182(2) 1 d D . P A 1
H5SA H 0.816563 0.178217 0.000547 0.206 Uiso 0.182(2) 1 calc R . P A 1
H5SB H 0.916303 0.223443 0.081054 0.206 Uiso 0.182(2) 1 calc R . P A 1


_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
Sb1A O2A 2.0402(14) . ?
Sb1A O1A 2.0141(13) . ?
Sb1A C19A 2.1295(18) . ?
Sb1A C7A 2.1254(19) . ?
Sb1A C13A 2.0957(19) . ?
Cl4A C5A 1.7188(19) . ?
Cl3A C4A 1.7213(19) . ?
Cl2A C3A 1.7203(19) . ?
Cl1A C2A 1.724(2) . ?
F20A C20A 1.351(2) . ?
F22A C22A 1.347(2) . ?
F24A C24A 1.355(2) . ?
F12A C12A 1.347(2) . ?
F10A C10A 1.347(2) . ?
F8A C8A 1.352(2) . ?
F14A C14A 1.346(2) . ?
F18A C18A 1.349(2) . ?
F16A C16A 1.345(2) . ?
O2A C6A 1.335(2) . ?
O1A C1A 1.348(2) . ?
C6A C5A 1.382(2) . ?
C6A C1A 1.404(3) . ?
C5A C4A 1.400(3) . ?
C4A C3A 1.393(3) . ?
C3A C2A 1.400(3) . ?
C2A C1A 1.386(2) . ?
C19A C20A 1.386(3) . ?
C19A C24A 1.386(3) . ?
C20A C21A 1.379(3) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.377(3) . ?
C22A C23A 1.382(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.372(3) . ?
C7A C12A 1.387(3) . ?
C7A C8A 1.384(3) . ?
C12A C11A 1.377(3) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.378(3) . ?
C10A C9A 1.373(3) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.376(3) . ?
C13A C14A 1.386(3) . ?
C13A C18A 1.389(3) . ?
C14A C15A 1.378(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.377(3) . ?
C16A C17A 1.386(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.379(3) . ?
Sb1B O1B 1.9955(12) . ?
Sb1B O2B 2.0671(12) . ?
Sb1B C7B 2.1108(19) . ?
Sb1B C19B 2.1326(17) . ?
Sb1B C13B 2.0956(18) . ?
Cl1B C2B 1.7202(18) . ?
Cl2B C3B 1.7197(17) . ?
Cl3B C4B 1.7227(17) . ?
Cl4B C5B 1.7195(18) . ?
F8B C8B 1.347(2) . ?
F10B C10B 1.347(3) . ?
F12B C12B 1.349(2) . ?
F24B C24B 1.347(2) . ?
F22B C22B 1.353(2) . ?
F20B C20B 1.349(2) . ?
F18B C18B 1.350(2) . ?
F14B C14B 1.343(2) . ?
F16B C16B 1.348(2) . ?
O1B C1B 1.356(2) . ?
O2B C6B 1.339(2) . ?
C1B C2B 1.387(2) . ?
C1B C6B 1.401(2) . ?
C2B C3B 1.407(2) . ?
C3B C4B 1.393(3) . ?
C4B C5B 1.396(2) . ?
C5B C6B 1.386(2) . ?
C7B C8B 1.387(3) . ?
C7B C12B 1.383(3) . ?
C8B C9B 1.374(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.379(3) . ?
C10B C11B 1.384(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.375(3) . ?
C19B C24B 1.387(3) . ?
C19B C20B 1.386(3) . ?
C24B C23B 1.379(3) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.374(3) . ?
C22B C21B 1.381(3) . ?
C21B H21B 0.9500 . ?
C21B C20B 1.381(3) . ?
C13B C18B 1.385(3) . ?
C13B C14B 1.386(2) . ?
C18B C17B 1.382(3) . ?
C17B H17B 0.9500 . ?
C17B C16B 1.378(3) . ?
C16B C15B 1.378(3) . ?
C15B H15B 0.9500 . ?
C15B C14B 1.379(3) . ?
Cl1S C6S 1.689(7) . ?
Cl2S C6S 1.793(7) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
Cl3S C5S 1.763(10) . ?
Cl4S C5S 1.801(10) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Sb1A C19A 155.57(7) . . ?
O2A Sb1A C7A 83.34(6) . . ?
O2A Sb1A C13A 94.33(7) . . ?
O1A Sb1A O2A 79.74(5) . . ?
O1A Sb1A C19A 83.87(6) . . ?
O1A Sb1A C7A 139.03(7) . . ?
O1A Sb1A C13A 106.65(7) . . ?
C7A Sb1A C19A 97.67(7) . . ?
C13A Sb1A C19A 107.71(7) . . ?
C13A Sb1A C7A 111.63(7) . . ?
C6A O2A Sb1A 113.48(11) . . ?
C1A O1A Sb1A 113.87(11) . . ?
O2A C6A C5A 123.29(17) . . ?
O2A C6A C1A 116.46(16) . . ?
C5A C6A C1A 120.20(17) . . ?
C6A C5A Cl4A 118.81(15) . . ?
C6A C5A C4A 119.60(17) . . ?
C4A C5A Cl4A 121.58(14) . . ?
C5A C4A Cl3A 119.31(15) . . ?
C3A C4A Cl3A 120.47(15) . . ?
C3A C4A C5A 120.21(17) . . ?
C4A C3A Cl2A 120.25(15) . . ?
C4A C3A C2A 119.97(17) . . ?
C2A C3A Cl2A 119.77(15) . . ?
C3A C2A Cl1A 121.32(14) . . ?
C1A C2A Cl1A 119.11(15) . . ?
C1A C2A C3A 119.57(17) . . ?
O1A C1A C6A 116.43(16) . . ?
O1A C1A C2A 123.34(17) . . ?
C2A C1A C6A 120.19(17) . . ?
C20A C19A Sb1A 126.49(14) . . ?
C20A C19A C24A 115.57(17) . . ?
C24A C19A Sb1A 117.94(13) . . ?
F20A C20A C19A 118.55(17) . . ?
F20A C20A C21A 117.83(17) . . ?
C21A C20A C19A 123.61(19) . . ?
C20A C21A H21A 121.7 . . ?
C22A C21A C20A 116.66(18) . . ?
C22A C21A H21A 121.7 . . ?
F22A C22A C21A 118.38(19) . . ?
F22A C22A C23A 118.1(2) . . ?
C21A C22A C23A 123.55(19) . . ?
C22A C23A H23A 121.9 . . ?
C24A C23A C22A 116.21(19) . . ?
C24A C23A H23A 121.9 . . ?
F24A C24A C19A 117.35(17) . . ?
F24A C24A C23A 118.30(18) . . ?
C23A C24A C19A 124.35(18) . . ?
C12A C7A Sb1A 122.38(14) . . ?
C8A C7A Sb1A 121.82(14) . . ?
C8A C7A C12A 115.75(18) . . ?
F12A C12A C7A 118.09(18) . . ?
F12A C12A C11A 118.14(19) . . ?
C11A C12A C7A 123.76(19) . . ?
C12A C11A H11A 121.9 . . ?
C12A C11A C10A 116.2(2) . . ?
C10A C11A H11A 121.9 . . ?
F10A C10A C11A 117.7(2) . . ?
F10A C10A C9A 118.3(2) . . ?
C9A C10A C11A 124.0(2) . . ?
C10A C9A H9A 121.8 . . ?
C10A C9A C8A 116.4(2) . . ?
C8A C9A H9A 121.8 . . ?
F8A C8A C7A 117.29(18) . . ?
F8A C8A C9A 118.82(18) . . ?
C9A C8A C7A 123.88(19) . . ?
C14A C13A Sb1A 121.38(14) . . ?
C14A C13A C18A 116.47(18) . . ?
C18A C13A Sb1A 121.92(14) . . ?
F14A C14A C13A 118.37(17) . . ?
F14A C14A C15A 118.37(17) . . ?
C15A C14A C13A 123.26(19) . . ?
C14A C15A H15A 121.6 . . ?
C16A C15A C14A 116.79(19) . . ?
C16A C15A H15A 121.6 . . ?
F16A C16A C15A 118.2(2) . . ?
F16A C16A C17A 118.0(2) . . ?
C15A C16A C17A 123.73(19) . . ?
C16A C17A H17A 121.9 . . ?
C18A C17A C16A 116.22(19) . . ?
C18A C17A H17A 121.9 . . ?
F18A C18A C13A 118.04(18) . . ?
F18A C18A C17A 118.44(18) . . ?
C17A C18A C13A 123.51(19) . . ?
O1B Sb1B O2B 80.02(5) . . ?
O1B Sb1B C7B 127.80(6) . . ?
O1B Sb1B C19B 87.73(6) . . ?
O1B Sb1B C13B 112.77(6) . . ?
O2B Sb1B C7B 84.92(6) . . ?
O2B Sb1B C19B 164.72(6) . . ?
O2B Sb1B C13B 88.98(6) . . ?
C7B Sb1B C19B 95.60(7) . . ?
C13B Sb1B C7B 116.61(7) . . ?
C13B Sb1B C19B 104.27(7) . . ?
C1B O1B Sb1B 114.07(10) . . ?
C6B O2B Sb1B 112.46(10) . . ?
O1B C1B C2B 122.64(15) . . ?
O1B C1B C6B 116.87(15) . . ?
C2B C1B C6B 120.49(15) . . ?
C1B C2B Cl1B 119.24(13) . . ?
C1B C2B C3B 119.69(16) . . ?
C3B C2B Cl1B 121.07(13) . . ?
C2B C3B Cl2B 119.98(14) . . ?
C4B C3B Cl2B 120.38(13) . . ?
C4B C3B C2B 119.64(15) . . ?
C3B C4B Cl3B 120.36(13) . . ?
C3B C4B C5B 120.28(15) . . ?
C5B C4B Cl3B 119.36(13) . . ?
C4B C5B Cl4B 120.94(13) . . ?
C6B C5B Cl4B 118.94(13) . . ?
C6B C5B C4B 120.12(16) . . ?
O2B C6B C1B 116.58(15) . . ?
O2B C6B C5B 123.65(15) . . ?
C5B C6B C1B 119.78(15) . . ?
C8B C7B Sb1B 121.48(14) . . ?
C12B C7B Sb1B 122.56(14) . . ?
C12B C7B C8B 115.95(18) . . ?
F8B C8B C7B 117.20(17) . . ?
F8B C8B C9B 118.82(17) . . ?
C9B C8B C7B 123.98(19) . . ?
C8B C9B H9B 121.9 . . ?
C8B C9B C10B 116.19(19) . . ?
C10B C9B H9B 121.9 . . ?
F10B C10B C9B 118.2(2) . . ?
F10B C10B C11B 118.0(2) . . ?
C9B C10B C11B 123.8(2) . . ?
C10B C11B H11B 121.8 . . ?
C12B C11B C10B 116.3(2) . . ?
C12B C11B H11B 121.8 . . ?
F12B C12B C7B 117.71(19) . . ?
F12B C12B C11B 118.5(2) . . ?
C11B C12B C7B 123.72(19) . . ?
C24B C19B Sb1B 119.85(13) . . ?
C20B C19B Sb1B 124.50(13) . . ?
C20B C19B C24B 115.08(16) . . ?
F24B C24B C19B 117.78(16) . . ?
F24B C24B C23B 117.84(17) . . ?
C23B C24B C19B 124.36(18) . . ?
C24B C23B H23B 121.9 . . ?
C22B C23B C24B 116.27(18) . . ?
C22B C23B H23B 121.9 . . ?
F22B C22B C23B 118.35(18) . . ?
F22B C22B C21B 117.79(18) . . ?
C23B C22B C21B 123.86(17) . . ?
C22B C21B H21B 121.9 . . ?
C22B C21B C20B 116.10(18) . . ?
C20B C21B H21B 121.9 . . ?
F20B C20B C19B 118.75(16) . . ?
F20B C20B C21B 116.97(17) . . ?
C21B C20B C19B 124.28(17) . . ?
C18B C13B Sb1B 121.90(13) . . ?
C18B C13B C14B 116.39(17) . . ?
C14B C13B Sb1B 121.19(13) . . ?
F18B C18B C13B 118.10(17) . . ?
F18B C18B C17B 118.70(18) . . ?
C17B C18B C13B 123.19(18) . . ?
C18B C17B H17B 121.7 . . ?
C16B C17B C18B 116.52(19) . . ?
C16B C17B H17B 121.7 . . ?
F16B C16B C17B 117.7(2) . . ?
F16B C16B C15B 118.3(2) . . ?
C15B C16B C17B 123.98(19) . . ?
C16B C15B H15B 121.9 . . ?
C16B C15B C14B 116.26(18) . . ?
C14B C15B H15B 121.9 . . ?
F14B C14B C13B 117.30(16) . . ?
F14B C14B C15B 119.09(16) . . ?
C15B C14B C13B 123.60(18) . . ?
Cl1S C6S Cl2S 118.0(4) . . ?
Cl1S C6S H6SA 107.8 . . ?
Cl1S C6S H6SB 107.8 . . ?
Cl2S C6S H6SA 107.8 . . ?
Cl2S C6S H6SB 107.8 . . ?
H6SA C6S H6SB 107.1 . . ?
Cl3S C5S Cl4S 104.0(10) . . ?
Cl3S C5S H5SA 110.9 . . ?
Cl3S C5S H5SB 110.9 . . ?
Cl4S C5S H5SA 110.9 . . ?
Cl4S C5S H5SB 110.9 . . ?
H5SA C5S H5SB 109.0 . . ?

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
Sb1A O2A C6A C5A 177.74(15) . . . . ?
Sb1A O2A C6A C1A 0.0(2) . . . . ?
Sb1A O1A C1A C6A -1.5(2) . . . . ?
Sb1A O1A C1A C2A -179.17(15) . . . . ?
Sb1A C19A C20A F20A 3.1(3) . . . . ?
Sb1A C19A C20A C21A -178.05(15) . . . . ?
Sb1A C19A C24A F24A -2.9(2) . . . . ?
Sb1A C19A C24A C23A 178.22(17) . . . . ?
Sb1A C7A C12A F12A 5.1(3) . . . . ?
Sb1A C7A C12A C11A -176.26(16) . . . . ?
Sb1A C7A C8A F8A -3.7(3) . . . . ?
Sb1A C7A C8A C9A 175.79(18) . . . . ?
Sb1A C13A C14A F14A 5.4(2) . . . . ?
Sb1A C13A C14A C15A -173.93(15) . . . . ?
Sb1A C13A C18A F18A -3.7(2) . . . . ?
Sb1A C13A C18A C17A 174.99(15) . . . . ?
Cl4A C5A C4A Cl3A 3.6(2) . . . . ?
Cl4A C5A C4A C3A -175.59(16) . . . . ?
Cl3A C4A C3A Cl2A 3.2(3) . . . . ?
Cl3A C4A C3A C2A -177.76(16) . . . . ?
Cl2A C3A C2A Cl1A -6.1(2) . . . . ?
Cl2A C3A C2A C1A 174.25(15) . . . . ?
Cl1A C2A C1A O1A 1.6(3) . . . . ?
Cl1A C2A C1A C6A -176.00(15) . . . . ?
F20A C20A C21A C22A 177.69(18) . . . . ?
F22A C22A C23A C24A -179.7(2) . . . . ?
F12A C12A C11A C10A 178.24(19) . . . . ?
F10A C10A C9A C8A 179.2(2) . . . . ?
F14A C14A C15A C16A 179.83(18) . . . . ?
F16A C16A C17A C18A -178.92(18) . . . . ?
O2A C6A C5A Cl4A -3.2(3) . . . . ?
O2A C6A C5A C4A 178.02(18) . . . . ?
O2A C6A C1A O1A 1.0(3) . . . . ?
O2A C6A C1A C2A 178.77(18) . . . . ?
C6A C5A C4A Cl3A -177.68(15) . . . . ?
C6A C5A C4A C3A 3.1(3) . . . . ?
C5A C6A C1A O1A -176.83(17) . . . . ?
C5A C6A C1A C2A 0.9(3) . . . . ?
C5A C4A C3A Cl2A -177.60(16) . . . . ?
C5A C4A C3A C2A 1.4(3) . . . . ?
C4A C3A C2A Cl1A 174.82(16) . . . . ?
C4A C3A C2A C1A -4.8(3) . . . . ?
C3A C2A C1A O1A -178.77(18) . . . . ?
C3A C2A C1A C6A 3.6(3) . . . . ?
C1A C6A C5A Cl4A 174.44(15) . . . . ?
C1A C6A C5A C4A -4.3(3) . . . . ?
C19A C20A C21A C22A -1.2(3) . . . . ?
C20A C19A C24A F24A 176.66(17) . . . . ?
C20A C19A C24A C23A -2.2(3) . . . . ?
C20A C21A C22A F22A 179.92(19) . . . . ?
C20A C21A C22A C23A -0.5(3) . . . . ?
C21A C22A C23A C24A 0.7(3) . . . . ?
C22A C23A C24A F24A -178.09(19) . . . . ?
C22A C23A C24A C19A 0.7(3) . . . . ?
C24A C19A C20A F20A -176.45(17) . . . . ?
C24A C19A C20A C21A 2.4(3) . . . . ?
C7A C12A C11A C10A -0.4(3) . . . . ?
C12A C7A C8A F8A 178.71(18) . . . . ?
C12A C7A C8A C9A -1.8(3) . . . . ?
C12A C11A C10A F10A -179.59(19) . . . . ?
C12A C11A C10A C9A -0.2(3) . . . . ?
C11A C10A C9A C8A -0.2(4) . . . . ?
C10A C9A C8A F8A -179.3(2) . . . . ?
C10A C9A C8A C7A 1.3(3) . . . . ?
C8A C7A C12A F12A -177.27(18) . . . . ?
C8A C7A C12A C11A 1.3(3) . . . . ?
C13A C14A C15A C16A -0.8(3) . . . . ?
C14A C13A C18A F18A -178.30(16) . . . . ?
C14A C13A C18A C17A 0.4(3) . . . . ?
C14A C15A C16A F16A 179.91(18) . . . . ?
C14A C15A C16A C17A -0.1(3) . . . . ?
C15A C16A C17A C18A 1.1(3) . . . . ?
C16A C17A C18A F18A 177.48(18) . . . . ?
C16A C17A C18A C13A -1.2(3) . . . . ?
C18A C13A C14A F14A 180.00(16) . . . . ?
C18A C13A C14A C15A 0.7(3) . . . . ?
Sb1B O1B C1B C2B 179.74(14) . . . . ?
Sb1B O1B C1B C6B 0.7(2) . . . . ?
Sb1B O2B C6B C1B 0.3(2) . . . . ?
Sb1B O2B C6B C5B 179.87(14) . . . . ?
Sb1B C7B C8B F8B -0.4(2) . . . . ?
Sb1B C7B C8B C9B 179.44(15) . . . . ?
Sb1B C7B C12B F12B 1.7(3) . . . . ?
Sb1B C7B C12B C11B -179.87(18) . . . . ?
Sb1B C19B C24B F24B 3.8(2) . . . . ?
Sb1B C19B C24B C23B -174.42(16) . . . . ?
Sb1B C19B C20B F20B -7.7(3) . . . . ?
Sb1B C19B C20B C21B 172.90(17) . . . . ?
Sb1B C13B C18B F18B -8.7(2) . . . . ?
Sb1B C13B C18B C17B 170.45(15) . . . . ?
Sb1B C13B C14B F14B 10.9(2) . . . . ?
Sb1B C13B C14B C15B -169.52(14) . . . . ?
Cl1B C2B C3B Cl2B 0.5(2) . . . . ?
Cl1B C2B C3B C4B -179.19(14) . . . . ?
Cl2B C3B C4B Cl3B -0.2(2) . . . . ?
Cl2B C3B C4B C5B -179.94(14) . . . . ?
Cl3B C4B C5B Cl4B 1.1(2) . . . . ?
Cl3B C4B C5B C6B -178.81(14) . . . . ?
Cl4B C5B C6B O2B -0.6(3) . . . . ?
Cl4B C5B C6B C1B 179.01(14) . . . . ?
F8B C8B C9B C10B -178.65(19) . . . . ?
F10B C10B C11B C12B -179.9(2) . . . . ?
F24B C24B C23B C22B -176.00(19) . . . . ?
F22B C22B C21B C20B 179.43(19) . . . . ?
F18B C18B C17B C16B 178.59(17) . . . . ?
F16B C16B C15B C14B 178.67(17) . . . . ?
O1B C1B C2B Cl1B 0.0(2) . . . . ?
O1B C1B C2B C3B -179.03(16) . . . . ?
O1B C1B C6B O2B -0.7(2) . . . . ?
O1B C1B C6B C5B 179.75(16) . . . . ?
C1B C2B C3B Cl2B 179.50(14) . . . . ?
C1B C2B C3B C4B -0.2(3) . . . . ?
C2B C1B C6B O2B -179.74(16) . . . . ?
C2B C1B C6B C5B 0.7(3) . . . . ?
C2B C3B C4B Cl3B 179.49(13) . . . . ?
C2B C3B C4B C5B -0.2(3) . . . . ?
C3B C4B C5B Cl4B -179.23(14) . . . . ?
C3B C4B C5B C6B 0.9(3) . . . . ?
C4B C5B C6B O2B 179.32(17) . . . . ?
C4B C5B C6B C1B -1.1(3) . . . . ?
C6B C1B C2B Cl1B 178.98(14) . . . . ?
C6B C1B C2B C3B 0.0(3) . . . . ?
C7B C8B C9B C10B 1.5(3) . . . . ?
C8B C7B C12B F12B -176.96(18) . . . . ?
C8B C7B C12B C11B 1.4(3) . . . . ?
C8B C9B C10B F10B 179.5(2) . . . . ?
C8B C9B C10B C11B -0.6(4) . . . . ?
C9B C10B C11B C12B 0.3(4) . . . . ?
C10B C11B C12B F12B 177.7(2) . . . . ?
C10B C11B C12B C7B -0.7(4) . . . . ?
C12B C7B C8B F8B 178.27(16) . . . . ?
C12B C7B C8B C9B -1.9(3) . . . . ?
C19B C24B C23B C22B 2.2(3) . . . . ?
C24B C19B C20B F20B -178.99(18) . . . . ?
C24B C19B C20B C21B 1.6(3) . . . . ?
C24B C23B C22B F22B 179.61(19) . . . . ?
C24B C23B C22B C21B -0.5(3) . . . . ?
C23B C22B C21B C20B -0.4(3) . . . . ?
C22B C21B C20B F20B -179.58(19) . . . . ?
C22B C21B C20B C19B -0.2(3) . . . . ?
C20B C19B C24B F24B 175.53(18) . . . . ?
C20B C19B C24B C23B -2.7(3) . . . . ?
C13B C18B C17B C16B -0.5(3) . . . . ?
C18B C13B C14B F14B -177.23(15) . . . . ?
C18B C13B C14B C15B 2.4(3) . . . . ?
C18B C17B C16B F16B -177.78(18) . . . . ?
C18B C17B C16B C15B 1.7(3) . . . . ?
C17B C16B C15B C14B -0.9(3) . . . . ?
C16B C15B C14B F14B 178.29(17) . . . . ?
C16B C15B C14B C13B -1.3(3) . . . . ?
C14B C13B C18B F18B 179.46(15) . . . . ?
C14B C13B C18B C17B -1.4(3) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.564
_oxdiff_exptl_absorpt_empirical_full_min 0.702
####################################################################### 
# 
# 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_ag-n-03-32
_database_code_depnum_ccdc_archive 'CCDC 1999325'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H6 Cl4 F9 O2 Sb, C H2 Cl2'
_chemical_formula_sum            'C25 H8 Cl6 F9 O2 Sb'
_chemical_formula_weight         845.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H8 Cl6 F9 O2 Sb1'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   9.96666(13)
_cell_length_b                   16.7568(2)
_cell_length_c                   17.1842(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.1741(13)
_cell_angle_gamma                90
_cell_volume                     2805.39(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47774
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      35.0910
_cell_measurement_theta_min      2.4090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.1037
1 0 1 0.1037
0 -1 0 0.1643
0 1 0 0.1643
0 0 1 0.1444
0 0 -1 0.1444
0 2 1 0.1372
0 -2 -1 0.1372
-1 -2 1 0.1281
1 1 -2 0.1479
1 -1 -5 0.1299
-1 0 2 0.1636
-1 0 0 0.1003
5 -1 -3 0.1216

_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.207
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
-0.9985 -0.0002 -0.9987 -0.0831 -0.0259 -0.0281
0.9985 0.0002 0.9987 0.0831 0.0259 0.0281
-0.0013 -0.9991 0.0013 0.0129 0.0020 -0.0402
0.0013 0.9991 -0.0013 -0.0129 -0.0020 0.0402
-0.0003 0.0009 0.9984 0.0334 -0.0239 0.0095
0.0003 -0.0009 -0.9984 -0.0334 0.0239 -0.0095
0.0022 1.9992 0.9958 0.0076 -0.0279 0.0900
-0.0022 -1.9992 -0.9958 -0.0076 0.0279 -0.0900
-1.0017 -1.9966 1.0008 0.0096 -0.0696 -0.0895
1.0008 0.9966 -1.9979 -0.0301 0.0955 0.0397
0.9993 -1.0045 -4.9906 -0.1046 0.1712 -0.0693
-0.9995 0.0026 1.9966 0.0172 -0.0975 0.0005
-0.9988 0.0007 -0.0002 -0.0496 -0.0498 -0.0186
4.9940 -1.0055 -2.9928 0.1608 0.3226 0.0240

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.012
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00   3.00   0.50    7.00    --    4.45 -24.00 -73.00   50
  2  ω    -18.00   7.00   0.50    7.00    --    4.45  24.00  90.00   50
  3  ω    -62.00   8.00   0.50    7.00    --   -4.76 -24.00 -73.00  140
  4  ω      1.00  35.00   0.50    7.00    --   -4.76  24.00  90.00   68
  5  ω     -2.00  48.00   0.50    7.00    --    4.45  77.00 -90.00  100
  6  ω    -23.00  10.00   0.50    7.00    --    4.45 -99.00  60.00   66
  7  ω    -23.00  26.00   0.50    7.00    --    4.45 -99.00 -90.00   98
  8  ω     -3.00  49.00   0.50    7.00    --    4.45  77.00-120.00  104
  9  ω    -14.00  11.00   0.50    7.00    --    4.45 -99.00-150.00   50
 10  ω    -20.00  25.00   0.50    7.00    --    4.45 -99.00-180.00   90
 11  ω     -3.00  41.00   0.50    7.00    --   -4.76  37.00 -60.00   88
 12  ω    -40.00 -27.50   0.50    7.00    --   -4.76 -77.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0496776000
_diffrn_orient_matrix_UB_12      -0.0129285000
_diffrn_orient_matrix_UB_13      0.0335137000
_diffrn_orient_matrix_UB_21      0.0498457000
_diffrn_orient_matrix_UB_22      -0.0021230000
_diffrn_orient_matrix_UB_23      -0.0238937000
_diffrn_orient_matrix_UB_31      0.0186049000
_diffrn_orient_matrix_UB_32      0.0402478000
_diffrn_orient_matrix_UB_33      0.0095073000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10237
_reflns_number_total             11458
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_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 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         11458
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+1.8847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl26-C25A \\sim Cl27-C25B \\sim Cl25-C25A \\sim Cl25-C25B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl27) = Uanis(Cl26)
Uanis(C25B) = Uanis(C25A)
4. Others
 Sof(Cl27)=Sof(C25B)=Sof(H25A)=Sof(H25B)=1-FVAR(1)
 Sof(Cl26)=Sof(C25A)=Sof(H25C)=Sof(H25D)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C25B(H25A,H25B), C25A(H25C,H25D)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C14(H14), C24(H24), C18(H18), C20(H20)
;
_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
Sb1 Sb 0.62866(2) 0.62317(2) 0.25155(2) 0.01487(2) Uani 1 1 d . . . . .
Cl2 Cl 0.68474(3) 0.39350(2) 0.07834(2) 0.02451(6) Uani 1 1 d . . . . .
Cl5 Cl 1.12503(3) 0.54618(2) 0.34922(2) 0.02665(7) Uani 1 1 d . . . . .
Cl3 Cl 0.98733(4) 0.32792(2) 0.11207(3) 0.02994(7) Uani 1 1 d . . . . .
Cl4 Cl 1.20889(3) 0.40401(2) 0.24889(2) 0.02922(7) Uani 1 1 d . . . . .
Cl25 Cl 0.85471(5) 0.11498(3) 0.47292(2) 0.03418(8) Uani 1 1 d D . . . .
Cl27 Cl 0.85717(18) 0.26065(5) 0.56671(7) 0.0705(3) Uani 0.793(3) 1 d D . P A 2
O2 O 0.83350(9) 0.59490(6) 0.29423(6) 0.01899(17) Uani 1 1 d . . . . .
F22 F 0.80555(12) 0.95253(5) 0.14229(6) 0.0342(2) Uani 1 1 d . . . . .
F9 F 0.10915(10) 0.72774(7) 0.21788(8) 0.0408(3) Uani 1 1 d . . . . .
F10 F -0.00139(10) 0.62181(7) 0.10375(7) 0.0400(3) Uani 1 1 d . . . . .
F23 F 0.97839(10) 0.87036(6) 0.25474(7) 0.0322(2) Uani 1 1 d . . . . .
F11 F 0.15876(10) 0.51360(7) 0.05227(7) 0.0413(3) Uani 1 1 d . . . . .
F21 F 0.55623(13) 0.89363(6) 0.07640(7) 0.0406(3) Uani 1 1 d . . . . .
O1 O 0.64806(9) 0.52877(6) 0.18305(6) 0.01777(16) Uani 1 1 d . . . . .
F15 F 0.36013(11) 0.57321(9) 0.48949(6) 0.0460(3) Uani 1 1 d . . . . .
F17 F 0.78495(12) 0.69897(11) 0.56296(7) 0.0608(4) Uani 1 1 d . . . . .
F16 F 0.55373(12) 0.64357(10) 0.60039(7) 0.0553(4) Uani 1 1 d . . . . .
C7 C 0.41449(13) 0.62025(8) 0.19608(8) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.77707(12) 0.49931(7) 0.19415(7) 0.0159(2) Uani 1 1 d . . . . .
C13 C 0.60862(13) 0.62347(8) 0.37160(8) 0.0179(2) Uani 1 1 d . . . . .
C9 C 0.19154(14) 0.67568(9) 0.19176(10) 0.0258(3) Uani 1 1 d . . . . .
C12 C 0.35791(13) 0.56513(9) 0.13751(9) 0.0225(2) Uani 1 1 d . . . . .
H12 H 0.414419 0.527316 0.118536 0.027 Uiso 1 1 calc R U . . .
C19 C 0.68826(13) 0.73533(8) 0.21456(8) 0.0185(2) Uani 1 1 d . . . . .
C8 C 0.33098(14) 0.67609(9) 0.22336(9) 0.0223(2) Uani 1 1 d . . . . .
H8 H 0.369565 0.713810 0.263075 0.027 Uiso 1 1 calc R U . . .
C14 C 0.48869(14) 0.59445(9) 0.39064(8) 0.0219(2) Uani 1 1 d . . . . .
H14 H 0.419031 0.570759 0.351093 0.026 Uiso 1 1 calc R U . . .
C2 C 0.81089(13) 0.43587(8) 0.15034(8) 0.0176(2) Uani 1 1 d . . . . .
C3 C 0.94557(13) 0.40706(8) 0.16674(8) 0.0195(2) Uani 1 1 d . . . . .
C6 C 0.87571(12) 0.53481(7) 0.25460(7) 0.0161(2) Uani 1 1 d . . . . .
C11 C 0.21773(14) 0.56669(10) 0.10764(9) 0.0259(3) Uani 1 1 d . . . . .
C5 C 1.00872(12) 0.50462(8) 0.27174(8) 0.0181(2) Uani 1 1 d . . . . .
C24 C 0.81873(13) 0.76480(8) 0.24809(8) 0.0203(2) Uani 1 1 d . . . . .
H24 H 0.880571 0.735107 0.287096 0.024 Uiso 1 1 calc R U . . .
C15 C 0.47337(15) 0.60093(11) 0.46849(9) 0.0284(3) Uani 1 1 d . . . . .
C18 C 0.71225(14) 0.65713(10) 0.42943(9) 0.0262(3) Uani 1 1 d . . . . .
H18 H 0.795270 0.675118 0.416503 0.031 Uiso 1 1 calc R U . . .
C10 C 0.13379(14) 0.62149(10) 0.13363(10) 0.0268(3) Uani 1 1 d . . . . .
C23 C 0.85516(14) 0.83837(8) 0.22286(9) 0.0227(2) Uani 1 1 d . . . . .
C4 C 1.04408(13) 0.44083(8) 0.22733(8) 0.0198(2) Uani 1 1 d . . . . .
C21 C 0.63926(17) 0.85097(9) 0.13246(9) 0.0263(3) Uani 1 1 d . . . . .
C17 C 0.69120(16) 0.66365(12) 0.50591(10) 0.0334(3) Uani 1 1 d . . . . .
C16 C 0.57257(16) 0.63621(12) 0.52619(9) 0.0330(3) Uani 1 1 d . . . . .
C20 C 0.59765(15) 0.77806(8) 0.15677(9) 0.0233(2) Uani 1 1 d . . . . .
H20 H 0.509011 0.757565 0.134472 0.028 Uiso 1 1 calc R U . . .
C22 C 0.76749(17) 0.88138(8) 0.16533(9) 0.0253(3) Uani 1 1 d . . . . .
C25B C 0.8270(3) 0.15787(19) 0.56170(17) 0.0400(6) Uani 0.793(3) 1 d D . P A 2
H25A H 0.731034 0.147642 0.566081 0.048 Uiso 0.793(3) 1 calc R U P A 2
H25B H 0.888138 0.131750 0.607509 0.048 Uiso 0.793(3) 1 calc R U P A 2
Cl26 Cl 0.7868(7) 0.2626(2) 0.5437(3) 0.0705(3) Uani 0.207(3) 1 d D . P A 1
C25A C 0.7871(14) 0.1619(7) 0.5443(8) 0.0400(6) Uani 0.207(3) 1 d D . P A 1
H25C H 0.691118 0.143635 0.538913 0.048 Uiso 0.207(3) 1 calc R U P A 1
H25D H 0.838696 0.143991 0.597043 0.048 Uiso 0.207(3) 1 calc R U P A 1


_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
Sb1 O2 2.0734(9) . ?
Sb1 O1 2.0052(9) . ?
Sb1 C7 2.1468(12) . ?
Sb1 C13 2.1141(13) . ?
Sb1 C19 2.1091(13) . ?
Cl2 C2 1.7203(13) . ?
Cl5 C5 1.7177(13) . ?
Cl3 C3 1.7260(13) . ?
Cl4 C4 1.7203(13) . ?
Cl25 C25B 1.760(3) . ?
Cl25 C25A 1.711(11) . ?
Cl27 C25B 1.747(3) . ?
O2 C6 1.3323(15) . ?
F22 C22 1.3363(16) . ?
F9 C9 1.3387(17) . ?
F10 C10 1.3369(16) . ?
F23 C23 1.3462(17) . ?
F11 C11 1.3440(18) . ?
F21 C21 1.3371(18) . ?
O1 C1 1.3528(14) . ?
F15 C15 1.3385(18) . ?
F17 C17 1.3410(18) . ?
F16 C16 1.3331(18) . ?
C7 C12 1.3945(19) . ?
C7 C8 1.3974(18) . ?
C1 C2 1.3848(17) . ?
C1 C6 1.4032(17) . ?
C13 C14 1.3919(18) . ?
C13 C18 1.3927(19) . ?
C9 C8 1.3813(19) . ?
C9 C10 1.383(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.3834(19) . ?
C19 C24 1.3968(18) . ?
C19 C20 1.3915(19) . ?
C8 H8 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C2 C3 1.3981(18) . ?
C3 C4 1.3919(19) . ?
C6 C5 1.3912(17) . ?
C11 C10 1.379(2) . ?
C5 C4 1.4009(19) . ?
C24 H24 0.9500 . ?
C24 C23 1.3805(19) . ?
C15 C16 1.377(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.378(2) . ?
C23 C22 1.377(2) . ?
C21 C20 1.383(2) . ?
C21 C22 1.381(2) . ?
C17 C16 1.380(2) . ?
C20 H20 0.9500 . ?
C25B H25A 0.9900 . ?
C25B H25B 0.9900 . ?
Cl26 C25A 1.686(12) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sb1 C7 164.68(4) . . ?
O2 Sb1 C13 86.79(4) . . ?
O2 Sb1 C19 89.50(4) . . ?
O1 Sb1 O2 79.50(4) . . ?
O1 Sb1 C7 86.06(4) . . ?
O1 Sb1 C13 127.97(4) . . ?
O1 Sb1 C19 117.25(5) . . ?
C13 Sb1 C7 98.26(5) . . ?
C19 Sb1 C7 101.74(5) . . ?
C19 Sb1 C13 112.49(5) . . ?
C6 O2 Sb1 112.67(7) . . ?
C1 O1 Sb1 114.30(8) . . ?
C12 C7 Sb1 123.26(9) . . ?
C12 C7 C8 120.45(12) . . ?
C8 C7 Sb1 116.27(10) . . ?
O1 C1 C2 122.45(11) . . ?
O1 C1 C6 116.51(11) . . ?
C2 C1 C6 121.01(11) . . ?
C14 C13 Sb1 119.42(9) . . ?
C14 C13 C18 121.20(13) . . ?
C18 C13 Sb1 119.26(10) . . ?
F9 C9 C8 120.16(14) . . ?
F9 C9 C10 118.62(13) . . ?
C8 C9 C10 121.22(13) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 C7 118.58(13) . . ?
C11 C12 H12 120.7 . . ?
C24 C19 Sb1 119.19(10) . . ?
C20 C19 Sb1 119.47(10) . . ?
C20 C19 C24 121.34(12) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.07(13) . . ?
C9 C8 H8 120.5 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.41(13) . . ?
C15 C14 H14 120.8 . . ?
C1 C2 Cl2 118.89(9) . . ?
C1 C2 C3 119.27(12) . . ?
C3 C2 Cl2 121.83(10) . . ?
C2 C3 Cl3 119.15(10) . . ?
C4 C3 Cl3 120.43(10) . . ?
C4 C3 C2 120.41(12) . . ?
O2 C6 C1 116.83(10) . . ?
O2 C6 C5 123.79(11) . . ?
C5 C6 C1 119.35(11) . . ?
F11 C11 C12 120.45(14) . . ?
F11 C11 C10 117.75(13) . . ?
C10 C11 C12 121.79(14) . . ?
C6 C5 Cl5 118.28(10) . . ?
C6 C5 C4 120.01(12) . . ?
C4 C5 Cl5 121.70(10) . . ?
C19 C24 H24 121.0 . . ?
C23 C24 C19 118.02(13) . . ?
C23 C24 H24 121.0 . . ?
F15 C15 C14 120.34(14) . . ?
F15 C15 C16 118.23(14) . . ?
C16 C15 C14 121.43(14) . . ?
C13 C18 H18 120.9 . . ?
C17 C18 C13 118.26(14) . . ?
C17 C18 H18 120.9 . . ?
F10 C10 C9 120.48(14) . . ?
F10 C10 C11 120.63(15) . . ?
C11 C10 C9 118.89(13) . . ?
F23 C23 C24 120.37(14) . . ?
F23 C23 C22 118.04(13) . . ?
C22 C23 C24 121.59(13) . . ?
C3 C4 Cl4 120.41(10) . . ?
C3 C4 C5 119.93(11) . . ?
C5 C4 Cl4 119.66(10) . . ?
F21 C21 C20 120.70(15) . . ?
F21 C21 C22 118.43(14) . . ?
C22 C21 C20 120.86(14) . . ?
F17 C17 C18 120.63(15) . . ?
F17 C17 C16 117.67(15) . . ?
C18 C17 C16 121.68(14) . . ?
F16 C16 C15 120.25(15) . . ?
F16 C16 C17 120.78(15) . . ?
C15 C16 C17 118.97(14) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.65(14) . . ?
C21 C20 H20 120.7 . . ?
F22 C22 C23 120.20(15) . . ?
F22 C22 C21 120.26(15) . . ?
C23 C22 C21 119.53(13) . . ?
Cl25 C25B H25A 109.0 . . ?
Cl25 C25B H25B 109.0 . . ?
Cl27 C25B Cl25 112.85(18) . . ?
Cl27 C25B H25A 109.0 . . ?
Cl27 C25B H25B 109.0 . . ?
H25A C25B H25B 107.8 . . ?
Cl25 C25A H25C 108.0 . . ?
Cl25 C25A H25D 108.0 . . ?
Cl26 C25A Cl25 117.1(8) . . ?
Cl26 C25A H25C 108.0 . . ?
Cl26 C25A H25D 108.0 . . ?
H25C C25A H25D 107.3 . . ?

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
Sb1 O2 C6 C1 -2.20(14) . . . . ?
Sb1 O2 C6 C5 179.99(10) . . . . ?
Sb1 O1 C1 C2 -177.88(10) . . . . ?
Sb1 O1 C1 C6 4.03(14) . . . . ?
Sb1 C7 C12 C11 177.77(11) . . . . ?
Sb1 C7 C8 C9 -178.05(11) . . . . ?
Sb1 C13 C14 C15 -175.03(12) . . . . ?
Sb1 C13 C18 C17 173.83(13) . . . . ?
Sb1 C19 C24 C23 -179.98(10) . . . . ?
Sb1 C19 C20 C21 -179.10(11) . . . . ?
Cl2 C2 C3 Cl3 1.19(16) . . . . ?
Cl2 C2 C3 C4 -177.67(10) . . . . ?
Cl5 C5 C4 Cl4 -1.44(16) . . . . ?
Cl5 C5 C4 C3 177.82(10) . . . . ?
Cl3 C3 C4 Cl4 -0.22(17) . . . . ?
Cl3 C3 C4 C5 -179.47(10) . . . . ?
O2 C6 C5 Cl5 0.86(18) . . . . ?
O2 C6 C5 C4 179.55(12) . . . . ?
F9 C9 C8 C7 178.90(14) . . . . ?
F9 C9 C10 F10 0.6(2) . . . . ?
F9 C9 C10 C11 -178.72(14) . . . . ?
F23 C23 C22 F22 0.3(2) . . . . ?
F23 C23 C22 C21 -178.79(13) . . . . ?
F11 C11 C10 F10 -0.7(2) . . . . ?
F11 C11 C10 C9 178.67(14) . . . . ?
F21 C21 C20 C19 179.19(13) . . . . ?
F21 C21 C22 F22 1.3(2) . . . . ?
F21 C21 C22 C23 -179.65(13) . . . . ?
O1 C1 C2 Cl2 0.70(17) . . . . ?
O1 C1 C2 C3 -178.09(12) . . . . ?
O1 C1 C6 O2 -1.14(17) . . . . ?
O1 C1 C6 C5 176.77(11) . . . . ?
F15 C15 C16 F16 -1.3(3) . . . . ?
F15 C15 C16 C17 178.70(17) . . . . ?
F17 C17 C16 F16 -1.1(3) . . . . ?
F17 C17 C16 C15 178.87(18) . . . . ?
C7 C12 C11 F11 -178.69(14) . . . . ?
C7 C12 C11 C10 0.7(2) . . . . ?
C1 C2 C3 Cl3 179.94(10) . . . . ?
C1 C2 C3 C4 1.08(19) . . . . ?
C1 C6 C5 Cl5 -176.90(10) . . . . ?
C1 C6 C5 C4 1.79(19) . . . . ?
C13 C14 C15 F15 -179.45(15) . . . . ?
C13 C14 C15 C16 1.0(2) . . . . ?
C13 C18 C17 F17 -176.87(17) . . . . ?
C13 C18 C17 C16 1.5(3) . . . . ?
C12 C7 C8 C9 0.3(2) . . . . ?
C12 C11 C10 F10 179.93(14) . . . . ?
C12 C11 C10 C9 -0.7(2) . . . . ?
C19 C24 C23 F23 178.32(12) . . . . ?
C19 C24 C23 C22 -1.2(2) . . . . ?
C8 C7 C12 C11 -0.5(2) . . . . ?
C8 C9 C10 F10 179.91(14) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C14 C13 C18 C17 -2.3(2) . . . . ?
C14 C15 C16 F16 178.26(17) . . . . ?
C14 C15 C16 C17 -1.7(3) . . . . ?
C2 C1 C6 O2 -179.25(11) . . . . ?
C2 C1 C6 C5 -1.34(19) . . . . ?
C2 C3 C4 Cl4 178.62(10) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C6 C1 C2 Cl2 178.70(10) . . . . ?
C6 C1 C2 C3 -0.09(19) . . . . ?
C6 C5 C4 Cl4 179.91(10) . . . . ?
C6 C5 C4 C3 -0.8(2) . . . . ?
C24 C19 C20 C21 0.2(2) . . . . ?
C24 C23 C22 F22 179.83(12) . . . . ?
C24 C23 C22 C21 0.7(2) . . . . ?
C18 C13 C14 C15 1.0(2) . . . . ?
C18 C17 C16 F16 -179.53(18) . . . . ?
C18 C17 C16 C15 0.5(3) . . . . ?
C10 C9 C8 C7 -0.3(2) . . . . ?
C20 C19 C24 C23 0.7(2) . . . . ?
C20 C21 C22 F22 -178.85(13) . . . . ?
C20 C21 C22 C23 0.2(2) . . . . ?
C22 C21 C20 C19 -0.7(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
;
_oxdiff_exptl_absorpt_empirical_full_max 4.512
_oxdiff_exptl_absorpt_empirical_full_min 0.674
