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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 2009907'
loop_
_audit_author_name
_audit_author_address
'Susanne Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_p-1                 
;
PROBLEM: Short Inter HL..A Contact  Br1      ..O5       .       2.98 Ang.
RESPONSE: electrostatic interaction between solvent (donor) and cationic substrate
;
# Added during the CSD deposition process: Monday 15 June 2020 02:14 PM
# end Validation Reply Form

_audit_creation_date             2020-04-30
_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        '[C10Br10][As2F11]2'
_chemical_formula_moiety         'Br10 C10, 2(As2 F11), 4(Cl F O2 S)'
_chemical_formula_sum            'C10 As4 Br10 Cl4 F26 O8 S4'
_chemical_formula_weight         2110.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
S S 0.1246 0.1234 '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                   8.8126(5)
_cell_length_b                   11.9355(8)
_cell_length_c                   12.5355(8)
_cell_angle_alpha                68.761(2)
_cell_angle_beta                 74.151(2)
_cell_angle_gamma                75.960(2)
_cell_volume                     1166.97(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    100.09
_cell_measurement_theta_max      26.444
_cell_measurement_theta_min      2.687
_shelx_estimated_absorpt_T_max   0.387
_shelx_estimated_absorpt_T_min   0.264
_exptl_absorpt_coefficient_mu    11.948
_exptl_absorpt_correction_T_max  0.5612
_exptl_absorpt_correction_T_min  0.3527
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.6285.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.004
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             972
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 -1.00 0.00 0.0530
-2.00 1.00 0.00 0.0610
1.00 1.00 3.00 0.0610
-1.00 -2.00 -5.00 0.0450
0.00 -4.00 1.00 0.0530
3.00 2.00 -2.00 0.0360
-3.00 -2.00 2.00 0.0720
0.00 -1.00 0.00 0.0480
0.00 1.00 0.00 0.0430
0.00 2.00 -3.00 0.0400
0.00 -1.00 3.00 0.0620

_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            80540
_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         26.443
_diffrn_reflns_theta_min         2.434
_diffrn_ambient_temperature      100.09
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4445
_reflns_number_total             4806
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.00184(16)
_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   0.987
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      0.987
_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)+(0.0157P)²+8.5060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: S2(0.6) Cl3(0.6) F2(0.6) S1(0.4) Cl1(0.4) F3(0.4)
;
_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
Br1 Br 0.72189(5) 0.56026(4) 0.79153(3) 0.01732(10) Uani 1 1 d . . . . .
As02 As 0.06621(5) 0.21751(4) 0.86036(4) 0.01612(10) Uani 1 1 d . . . . .
Br5 Br 0.78306(5) 0.48111(4) 1.06683(4) 0.01939(10) Uani 1 1 d . . . . .
Br2 Br 0.52159(5) 0.34688(4) 0.77776(4) 0.02036(10) Uani 1 1 d . . . . .
Br3 Br 0.60419(5) 0.10130(4) 1.02232(4) 0.02404(11) Uani 1 1 d . . . . .
As1 As 0.36251(6) 0.18491(4) 0.59518(4) 0.01972(11) Uani 1 1 d . . . . .
Br4 Br 0.62398(6) 0.21318(4) 1.23580(4) 0.02747(12) Uani 1 1 d . . . . .
Cl08 Cl 0.20889(18) 0.06923(13) 0.38870(13) 0.0432(3) Uani 1 1 d . . . . .
S09 S 0.13985(19) 0.10303(16) 0.24427(13) 0.0463(4) Uani 1 1 d . . . . .
F0C F 0.2433(3) 0.1715(2) 0.9043(2) 0.0222(5) Uani 1 1 d . . . . .
F00D F 0.0636(3) 0.0733(2) 0.8701(2) 0.0270(6) Uani 1 1 d . . . . .
F00E F -0.0964(3) 0.2669(3) 0.7973(3) 0.0290(6) Uani 1 1 d . . . . .
F00F F 0.0870(4) 0.3643(2) 0.8289(3) 0.0367(7) Uani 1 1 d . . . . .
F00G F 0.4473(3) 0.0971(3) 0.7108(2) 0.0332(7) Uani 1 1 d . . . . .
F00H F -0.0446(3) 0.2077(3) 0.9962(3) 0.0340(7) Uani 1 1 d . . . . .
F00I F 0.4372(4) 0.3051(3) 0.5907(2) 0.0332(7) Uani 1 1 d . . . . .
F00J F 0.1866(3) 0.2356(3) 0.7039(2) 0.0350(7) Uani 1 1 d . . . . .
F00K F 0.2578(4) 0.2788(3) 0.4927(2) 0.0317(6) Uani 1 1 d . . . . .
F00L F 0.2641(5) 0.0715(3) 0.6142(3) 0.0521(10) Uani 1 1 d . . . . .
F00M F 0.5169(4) 0.1440(3) 0.4960(2) 0.0489(9) Uani 1 1 d . . . . .
O00N O 0.2135(6) 0.1951(4) 0.1559(4) 0.0557(12) Uani 1 1 d . . . . .
F00O F 0.2015(6) -0.0162(4) 0.2196(4) 0.0692(12) Uani 1 1 d . . . . .
O00P O -0.0273(5) 0.1142(5) 0.2717(5) 0.0620(13) Uani 1 1 d . . . . .
C3 C 0.5837(5) 0.2629(4) 1.0059(4) 0.0184(8) Uani 1 1 d . . . . .
C1 C 0.5683(5) 0.4791(4) 0.9183(4) 0.0189(8) Uani 1 1 d . . . . .
C4 C 0.6005(5) 0.3065(4) 1.0904(4) 0.0225(9) Uani 1 1 d . . . . .
C2 C 0.5580(5) 0.3603(4) 0.9070(4) 0.0202(9) Uani 1 1 d . . . . .
C5 C 0.5973(5) 0.4427(4) 1.0454(4) 0.0199(9) Uani 1 1 d . . . . .
O5 O 0.0273(6) 0.6534(5) 0.6634(5) 0.0738(17) Uani 1 1 d . . . . .
O1 O 0.3044(5) 0.5853(6) 0.6087(5) 0.084(2) Uani 1 1 d . . . . .
S2 S 0.1587(10) 0.6157(4) 0.5854(6) 0.0301(10) Uani 0.6 1 d . . P A 2
Cl3 Cl 0.1502(5) 0.7459(5) 0.4372(4) 0.0477(12) Uani 0.6 1 d . . P A 2
F2 F 0.0932(12) 0.5192(7) 0.5637(11) 0.091(3) Uani 0.6 1 d . . P A 2
S1 S 0.1491(14) 0.6531(8) 0.5634(10) 0.044(2) Uani 0.4 1 d . . P A 1
Cl1 Cl 0.1791(18) 0.5373(6) 0.4913(6) 0.171(6) Uani 0.4 1 d . . P A 1
F3 F 0.170(2) 0.7689(17) 0.4621(17) 0.074(6) Uani 0.4 1 d . . 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
Br1 C1 1.908(4) . ?
As02 F0C 1.695(2) . ?
As02 F00D 1.686(3) . ?
As02 F00E 1.702(3) . ?
As02 F00F 1.696(3) . ?
As02 F00H 1.694(3) . ?
As02 F00J 1.920(3) . ?
Br5 C5 1.912(4) . ?
Br2 C2 1.802(4) . ?
Br3 C3 1.832(4) . ?
As1 F00G 1.694(3) . ?
As1 F00I 1.695(3) . ?
As1 F00J 1.901(3) . ?
As1 F00K 1.692(3) . ?
As1 F00L 1.692(3) . ?
As1 F00M 1.682(3) . ?
Br4 C4 1.797(4) . ?
Cl08 S09 1.9402(19) . ?
S09 O00N 1.388(5) . ?
S09 F00O 1.507(4) . ?
S09 O00P 1.403(4) . ?
C3 C4 1.392(6) . ?
C3 C2 1.386(6) . ?
C1 C2 1.502(6) . ?
C1 C5 1.579(6) 2_667 ?
C1 C5 1.568(6) . ?
C4 C5 1.511(6) . ?
O5 S2 1.396(9) . ?
O5 S1 1.411(13) . ?
O1 S2 1.329(9) . ?
O1 S1 1.550(11) . ?
S2 Cl3 1.949(7) . ?
S2 F2 1.539(11) . ?
S1 Cl1 1.842(14) . ?
S1 F3 1.51(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
F0C As02 F00E 172.15(13) . . ?
F0C As02 F00F 89.32(13) . . ?
F0C As02 F00J 87.28(12) . . ?
F00D As02 F0C 89.84(13) . . ?
F00D As02 F00E 90.14(13) . . ?
F00D As02 F00F 170.83(15) . . ?
F00D As02 F00H 95.44(14) . . ?
F00D As02 F00J 86.44(14) . . ?
F00E As02 F00J 84.89(13) . . ?
F00F As02 F00E 89.46(14) . . ?
F00F As02 F00J 84.40(15) . . ?
F00H As02 F0C 94.38(13) . . ?
F00H As02 F00E 93.44(14) . . ?
F00H As02 F00F 93.73(16) . . ?
F00H As02 F00J 177.49(14) . . ?
F00G As1 F00I 89.53(15) . . ?
F00G As1 F00J 87.29(12) . . ?
F00I As1 F00J 84.80(14) . . ?
F00K As1 F00G 172.42(14) . . ?
F00K As1 F00I 89.57(14) . . ?
F00K As1 F00J 85.14(13) . . ?
F00K As1 F00L 89.68(16) . . ?
F00L As1 F00G 90.08(16) . . ?
F00L As1 F00I 171.38(17) . . ?
F00L As1 F00J 86.58(17) . . ?
F00M As1 F00G 94.19(14) . . ?
F00M As1 F00I 94.42(17) . . ?
F00M As1 F00J 178.32(15) . . ?
F00M As1 F00K 93.38(15) . . ?
F00M As1 F00L 94.20(19) . . ?
O00N S09 Cl08 110.4(2) . . ?
O00N S09 F00O 110.1(3) . . ?
O00N S09 O00P 119.9(3) . . ?
F00O S09 Cl08 101.7(2) . . ?
O00P S09 Cl08 107.1(2) . . ?
O00P S09 F00O 106.1(3) . . ?
As1 F00J As02 151.59(17) . . ?
C4 C3 Br3 124.5(3) . . ?
C2 C3 Br3 126.3(3) . . ?
C2 C3 C4 109.1(4) . . ?
C2 C1 Br1 110.5(3) . . ?
C2 C1 C5 103.6(3) . . ?
C2 C1 C5 115.3(4) . 2_667 ?
C5 C1 Br1 117.9(3) 2_667 . ?
C5 C1 Br1 117.9(3) . . ?
C5 C1 C5 89.5(3) . 2_667 ?
C3 C4 Br4 124.5(3) . . ?
C3 C4 C5 111.9(4) . . ?
C5 C4 Br4 123.5(3) . . ?
C3 C2 Br2 124.4(3) . . ?
C3 C2 C1 112.1(4) . . ?
C1 C2 Br2 123.4(3) . . ?
C1 C5 Br5 119.1(3) . . ?
C1 C5 Br5 116.9(3) 2_667 . ?
C1 C5 C1 90.5(3) . 2_667 ?
C4 C5 Br5 110.3(3) . . ?
C4 C5 C1 115.2(4) . 2_667 ?
C4 C5 C1 103.0(3) . . ?
O5 S2 Cl3 104.0(4) . . ?
O5 S2 F2 100.1(7) . . ?
O1 S2 O5 120.9(7) . . ?
O1 S2 Cl3 111.8(5) . . ?
O1 S2 F2 117.3(6) . . ?
F2 S2 Cl3 99.9(6) . . ?
O5 S1 O1 106.3(8) . . ?
O5 S1 Cl1 120.9(8) . . ?
O5 S1 F3 120.5(10) . . ?
O1 S1 Cl1 87.2(7) . . ?
F3 S1 O1 114.2(11) . . ?
F3 S1 Cl1 103.3(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
Br1 C1 C2 Br2 -53.9(4) . . . . ?
Br1 C1 C2 C3 124.6(3) . . . . ?
Br1 C1 C5 Br5 0.1(5) . . . . ?
Br1 C1 C5 C1 121.6(4) . . . 2_667 ?
Br1 C1 C5 C4 -122.3(3) . . . . ?
Br3 C3 C4 Br4 -7.0(6) . . . . ?
Br3 C3 C4 C5 172.8(3) . . . . ?
Br3 C3 C2 Br2 5.9(6) . . . . ?
Br3 C3 C2 C1 -172.6(3) . . . . ?
Br4 C4 C5 Br5 53.9(4) . . . . ?
Br4 C4 C5 C1 -178.0(3) . . . . ?
Br4 C4 C5 C1 -81.1(5) . . . 2_667 ?
C3 C4 C5 Br5 -125.8(3) . . . . ?
C3 C4 C5 C1 99.1(5) . . . 2_667 ?
C3 C4 C5 C1 2.3(5) . . . . ?
C4 C3 C2 Br2 -177.4(3) . . . . ?
C4 C3 C2 C1 4.2(5) . . . . ?
C2 C3 C4 Br4 176.2(3) . . . . ?
C2 C3 C4 C5 -4.0(5) . . . . ?
C2 C1 C5 Br5 122.6(3) . . . . ?
C2 C1 C5 C1 -115.9(4) . . . 2_667 ?
C2 C1 C5 C4 0.2(4) . . . . ?
C5 C1 C2 Br2 82.9(5) 2_667 . . . ?
C5 C1 C2 Br2 178.9(3) . . . . ?
C5 C1 C2 C3 -2.6(5) . . . . ?
C5 C1 C2 C3 -98.6(5) 2_667 . . . ?
C5 C1 C5 Br5 -121.5(4) 2_667 . . . ?
C5 C1 C5 C1 0.000(0) 2_667 . . 2_667 ?
C5 C1 C5 C4 116.1(4) 2_667 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: SO2ClF'
_chemical_properties_physical    Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_p-1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2009910'
loop_
_audit_author_name
_audit_author_address
'Susanne Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_audit_creation_date             2020-05-01
_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        Hexachlorocyclopentadien
_chemical_formula_moiety         'C5 Cl6'
_chemical_formula_sum            'C5 Cl6'
_chemical_formula_weight         272.75
_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'
Cl Cl 0.1484 0.1585 '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                   8.2289(4)
_cell_length_b                   10.3003(5)
_cell_length_c                   12.5070(6)
_cell_angle_alpha                97.189(2)
_cell_angle_beta                 107.491(2)
_cell_angle_gamma                111.379(2)
_cell_volume                     908.04(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.313
_cell_measurement_theta_min      2.748
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.461
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.8798
_exptl_absorpt_correction_T_min  0.4901
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1143 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.5571.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.201
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31668
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4112
_reflns_number_total             4500
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.056
_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)+(0.0218P)²+0.7314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0541
_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
Cl4 Cl 0.74730(5) 0.69503(4) 0.96565(3) 0.02116(8) Uani 1 1 d . . . . .
Cl2 Cl 0.06050(5) 0.24669(4) 0.69391(3) 0.02219(8) Uani 1 1 d . . . . .
Cl9 Cl 0.22105(5) -0.12781(4) 0.12745(3) 0.02012(8) Uani 1 1 d . . . . .
Cl5 Cl 0.42449(6) 0.83637(4) 0.91050(4) 0.02304(8) Uani 1 1 d . . . . .
Cl7 Cl 0.64170(5) 0.28477(4) 0.54636(3) 0.02306(8) Uani 1 1 d . . . . .
Cl6B Cl 0.34523(6) 0.37856(4) 0.34692(3) 0.02224(8) Uani 1 1 d . . . . .
Cl6A Cl 0.16224(6) 0.17554(5) 0.46086(4) 0.02519(9) Uani 1 1 d . . . . .
Cl8 Cl 0.63268(5) 0.01374(4) 0.35510(4) 0.02245(8) Uani 1 1 d . . . . .
Cl3 Cl 0.52940(6) 0.34041(4) 0.83115(4) 0.02299(9) Uani 1 1 d . . . . .
Cl1B Cl 0.03038(5) 0.52480(4) 0.85600(4) 0.02337(9) Uani 1 1 d . . . . .
Cl1A Cl 0.11407(5) 0.58493(5) 0.65219(3) 0.02401(9) Uani 1 1 d . . . . .
Cl10 Cl -0.03328(5) 0.06244(4) 0.16461(3) 0.02279(8) Uani 1 1 d . . . . .
C9 C 0.2830(2) 0.01439(16) 0.23984(13) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.4633(2) 0.07444(16) 0.34171(13) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.3876(2) 0.66209(16) 0.86435(13) 0.0162(3) Uani 1 1 d . . . . .
C3 C 0.4172(2) 0.45033(16) 0.82589(13) 0.0159(3) Uani 1 1 d . . . . .
C2 C 0.2338(2) 0.41297(16) 0.77083(13) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.1960(2) 0.54556(17) 0.78754(13) 0.0167(3) Uani 1 1 d . . . . .
C4 C 0.5133(2) 0.60621(16) 0.88517(13) 0.0157(3) Uani 1 1 d . . . . .
C7 C 0.4684(2) 0.18143(17) 0.41669(13) 0.0167(3) Uani 1 1 d . . . . .
C6 C 0.2911(2) 0.20226(17) 0.36791(13) 0.0165(3) Uani 1 1 d . . . . .
C10 C 0.1826(2) 0.08714(16) 0.25351(13) 0.0164(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
Cl4 C4 1.6963(15) . ?
Cl2 C2 1.6955(15) . ?
Cl9 C9 1.7001(15) . ?
Cl5 C5 1.6988(15) . ?
Cl7 C7 1.6934(16) . ?
Cl6B C6 1.7789(16) . ?
Cl6A C6 1.7778(15) . ?
Cl8 C8 1.6977(15) . ?
Cl3 C3 1.6981(15) . ?
Cl1B C1 1.7809(15) . ?
Cl1A C1 1.7804(16) . ?
Cl10 C10 1.6940(15) . ?
C9 C8 1.485(2) . ?
C9 C10 1.333(2) . ?
C8 C7 1.334(2) . ?
C5 C1 1.507(2) . ?
C5 C4 1.334(2) . ?
C3 C2 1.336(2) . ?
C3 C4 1.475(2) . ?
C2 C1 1.511(2) . ?
C7 C6 1.508(2) . ?
C6 C10 1.512(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 C9 Cl9 123.18(11) . . ?
C10 C9 Cl9 127.45(12) . . ?
C10 C9 C8 109.35(13) . . ?
C9 C8 Cl8 123.65(12) . . ?
C7 C8 Cl8 127.17(12) . . ?
C7 C8 C9 109.18(13) . . ?
C1 C5 Cl5 122.07(11) . . ?
C4 C5 Cl5 128.24(12) . . ?
C4 C5 C1 109.67(13) . . ?
C2 C3 Cl3 127.14(12) . . ?
C2 C3 C4 109.38(13) . . ?
C4 C3 Cl3 123.48(11) . . ?
C3 C2 Cl2 128.36(12) . . ?
C3 C2 C1 109.25(13) . . ?
C1 C2 Cl2 122.39(11) . . ?
Cl1A C1 Cl1B 109.85(8) . . ?
C5 C1 Cl1B 111.39(11) . . ?
C5 C1 Cl1A 110.48(11) . . ?
C5 C1 C2 102.59(12) . . ?
C2 C1 Cl1B 111.58(10) . . ?
C2 C1 Cl1A 110.78(11) . . ?
C5 C4 Cl4 127.11(12) . . ?
C5 C4 C3 109.08(13) . . ?
C3 C4 Cl4 123.80(11) . . ?
C8 C7 Cl7 128.11(12) . . ?
C8 C7 C6 109.27(13) . . ?
C6 C7 Cl7 122.62(12) . . ?
Cl6A C6 Cl6B 109.25(8) . . ?
C7 C6 Cl6B 110.60(11) . . ?
C7 C6 Cl6A 111.42(11) . . ?
C7 C6 C10 103.11(12) . . ?
C10 C6 Cl6B 111.47(10) . . ?
C10 C6 Cl6A 110.90(10) . . ?
C9 C10 Cl10 128.98(12) . . ?
C9 C10 C6 109.08(13) . . ?
C6 C10 Cl10 121.94(11) . . ?

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
Cl2 C2 C1 Cl1B 58.19(15) . . . . ?
Cl2 C2 C1 Cl1A -64.54(14) . . . . ?
Cl2 C2 C1 C5 177.55(11) . . . . ?
Cl9 C9 C8 Cl8 2.97(19) . . . . ?
Cl9 C9 C8 C7 -177.83(12) . . . . ?
Cl9 C9 C10 Cl10 -0.5(2) . . . . ?
Cl9 C9 C10 C6 178.46(11) . . . . ?
Cl5 C5 C1 Cl1B -60.38(15) . . . . ?
Cl5 C5 C1 Cl1A 62.00(15) . . . . ?
Cl5 C5 C1 C2 -179.87(11) . . . . ?
Cl5 C5 C4 Cl4 0.6(2) . . . . ?
Cl5 C5 C4 C3 -179.17(12) . . . . ?
Cl7 C7 C6 Cl6B 60.80(15) . . . . ?
Cl7 C7 C6 Cl6A -60.92(15) . . . . ?
Cl7 C7 C6 C10 -179.93(11) . . . . ?
Cl6B C6 C10 Cl10 -62.67(14) . . . . ?
Cl6B C6 C10 C9 118.26(12) . . . . ?
Cl6A C6 C10 Cl10 59.30(15) . . . . ?
Cl6A C6 C10 C9 -119.77(12) . . . . ?
Cl8 C8 C7 Cl7 -1.0(2) . . . . ?
Cl8 C8 C7 C6 177.95(11) . . . . ?
Cl3 C3 C2 Cl2 1.7(2) . . . . ?
Cl3 C3 C2 C1 -179.02(11) . . . . ?
Cl3 C3 C4 Cl4 0.1(2) . . . . ?
Cl3 C3 C4 C5 179.89(11) . . . . ?
C9 C8 C7 Cl7 179.79(12) . . . . ?
C9 C8 C7 C6 -1.23(17) . . . . ?
C8 C9 C10 Cl10 -179.27(12) . . . . ?
C8 C9 C10 C6 -0.28(17) . . . . ?
C8 C7 C6 Cl6B -118.25(13) . . . . ?
C8 C7 C6 Cl6A 120.03(13) . . . . ?
C8 C7 C6 C10 1.03(16) . . . . ?
C3 C2 C1 Cl1B -121.17(12) . . . . ?
C3 C2 C1 Cl1A 116.10(12) . . . . ?
C3 C2 C1 C5 -1.81(16) . . . . ?
C2 C3 C4 Cl4 179.48(11) . . . . ?
C2 C3 C4 C5 -0.70(18) . . . . ?
C1 C5 C4 Cl4 179.29(11) . . . . ?
C1 C5 C4 C3 -0.52(17) . . . . ?
C4 C5 C1 Cl1B 120.87(12) . . . . ?
C4 C5 C1 Cl1A -116.74(13) . . . . ?
C4 C5 C1 C2 1.38(16) . . . . ?
C4 C3 C2 Cl2 -177.72(11) . . . . ?
C4 C3 C2 C1 1.59(17) . . . . ?
C7 C6 C10 Cl10 178.66(11) . . . . ?
C7 C6 C10 C9 -0.41(16) . . . . ?
C10 C9 C8 Cl8 -178.23(12) . . . . ?
C10 C9 C8 C7 0.98(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
####################################################################### 
# 
# 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_pnma
_database_code_depnum_ccdc_archive 'CCDC 2009909'
loop_
_audit_author_name
_audit_author_address
'Susanne Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_audit_creation_date             2020-05-01
_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        Hexabromocyclopentadien
_chemical_formula_moiety         'Br6 C5, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C7 H3 Br6 N'
_chemical_formula_weight         580.56
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.5108(5)
_cell_length_b                   7.1691(4)
_cell_length_c                   21.9711(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1340.56(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    103.68
_cell_measurement_theta_max      25.648
_cell_measurement_theta_min      2.989
_shelx_estimated_absorpt_T_max   0.162
_shelx_estimated_absorpt_T_min   0.038
_exptl_absorpt_coefficient_mu    17.933
_exptl_absorpt_correction_T_max  0.2483
_exptl_absorpt_correction_T_min  0.0140
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1687 before and 0.1116 after correction.
The Ratio of minimum to maximum transmission is 0.0564.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21875
_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         25.693
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      103.68
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1317
_reflns_number_total             1385
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.360
_refine_ls_extinction_coef       0.0128(10)
_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   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.080
_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)+(0.0785P)²+20.5554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00A(0.5) H00B(0.5) H00C(0.5)
3.a Idealised Me refined as rotating group:
 C00D(H00A,H00B,H00C)
;
_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
Br1 Br 0.64535(8) 0.52913(11) 0.36649(3) 0.0211(3) Uani 1 1 d . . . . .
Br4 Br 1.08047(14) 0.750000 0.53184(5) 0.0268(4) Uani 1 2 d S T P . .
Br2 Br 0.94472(14) 0.750000 0.27327(5) 0.0303(4) Uani 1 2 d S T P . .
Br3 Br 1.25194(13) 0.750000 0.38672(6) 0.0331(4) Uani 1 2 d S T P . .
Br5 Br 0.65758(14) 0.750000 0.51595(5) 0.0316(4) Uani 1 2 d S T P . .
N006 N 0.4097(13) 0.250000 0.3248(5) 0.031(2) Uani 1 2 d S T P . .
C5 C 0.8058(12) 0.750000 0.4551(5) 0.018(2) Uani 1 2 d S T P . .
C1 C 0.7667(11) 0.750000 0.3883(4) 0.015(2) Uani 1 2 d S T P . .
C3 C 1.0341(12) 0.750000 0.3995(5) 0.019(2) Uani 1 2 d S T P . .
C2 C 0.9250(13) 0.750000 0.3574(5) 0.018(2) Uani 1 2 d S T P . .
C4 C 0.9655(13) 0.750000 0.4609(5) 0.023(2) Uani 1 2 d S T P . .
C00C C 0.2811(14) 0.250000 0.3172(5) 0.024(2) Uani 1 2 d S T P . .
C00D C 0.1083(14) 0.250000 0.3073(7) 0.043(4) Uani 1 2 d S T P . .
H00A H 0.069199 0.378573 0.307967 0.065 Uiso 0.5 1 calc R U P A -1
H00B H 0.057131 0.178019 0.339607 0.065 Uiso 0.5 1 calc R U P A -1
H00C H 0.084549 0.193408 0.267723 0.065 Uiso 0.5 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
Br1 C1 1.950(6) . ?
Br4 C4 1.840(10) . ?
Br2 C2 1.856(10) . ?
Br3 C3 1.875(10) . ?
Br5 C5 1.839(10) . ?
N006 C00C 1.108(17) . ?
C5 C1 1.505(13) . ?
C5 C4 1.365(15) . ?
C1 C2 1.508(14) . ?
C3 C2 1.311(15) . ?
C3 C4 1.470(15) . ?
C00C C00D 1.487(16) . ?
C00D H00A 0.9800 . ?
C00D H00B 0.9800 . ?
C00D H00C 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
C1 C5 Br5 123.9(7) . . ?
C4 C5 Br5 128.0(8) . . ?
C4 C5 C1 108.1(9) . . ?
Br1 C1 Br1 108.6(5) 7_575 . ?
C5 C1 Br1 110.9(4) . 7_575 ?
C5 C1 Br1 110.9(4) . . ?
C5 C1 C2 104.0(8) . . ?
C2 C1 Br1 111.2(4) . . ?
C2 C1 Br1 111.2(4) . 7_575 ?
C2 C3 Br3 126.5(9) . . ?
C2 C3 C4 111.5(9) . . ?
C4 C3 Br3 122.0(7) . . ?
C1 C2 Br2 122.0(8) . . ?
C3 C2 Br2 129.7(9) . . ?
C3 C2 C1 108.4(9) . . ?
C5 C4 Br4 127.5(9) . . ?
C5 C4 C3 108.0(9) . . ?
C3 C4 Br4 124.5(8) . . ?
N006 C00C C00D 179.7(14) . . ?
C00C C00D H00A 109.5 . . ?
C00C C00D H00B 109.5 . . ?
C00C C00D H00C 109.5 . . ?
H00A C00D H00B 109.5 . . ?
H00A C00D H00C 109.5 . . ?
H00B C00D H00C 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
Br1 C1 C2 Br2 60.6(4) . . . . ?
Br1 C1 C2 Br2 -60.6(4) 7_575 . . . ?
Br1 C1 C2 C3 -119.4(4) . . . . ?
Br1 C1 C2 C3 119.4(4) 7_575 . . . ?
Br3 C3 C2 Br2 0.000(4) . . . . ?
Br3 C3 C2 C1 180.000(2) . . . . ?
Br3 C3 C4 Br4 0.000(3) . . . . ?
Br3 C3 C4 C5 180.000(2) . . . . ?
Br5 C5 C1 Br1 -60.3(4) . . . . ?
Br5 C5 C1 Br1 60.3(4) . . . 7_575 ?
Br5 C5 C1 C2 180.000(3) . . . . ?
Br5 C5 C4 Br4 0.000(3) . . . . ?
Br5 C5 C4 C3 180.000(3) . . . . ?
C5 C1 C2 Br2 180.000(2) . . . . ?
C5 C1 C2 C3 0.000(2) . . . . ?
C1 C5 C4 Br4 180.000(1) . . . . ?
C1 C5 C4 C3 0.000(3) . . . . ?
C2 C3 C4 Br4 180.000(2) . . . . ?
C2 C3 C4 C5 0.000(3) . . . . ?
C4 C5 C1 Br1 -119.7(4) . . . 7_575 ?
C4 C5 C1 Br1 119.7(4) . . . . ?
C4 C5 C1 C2 0.000(2) . . . . ?
C4 C3 C2 Br2 180.000(2) . . . . ?
C4 C3 C2 C1 0.000(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/acetonirtile'
####################################################################### 
# 
# 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_p21_n
_database_code_depnum_ccdc_archive 'CCDC 2009908'
loop_
_audit_author_name
_audit_author_address
'Susanne Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_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        '[C10Cl10][Sb3F16]2'
_chemical_formula_moiety         '2(F16 Sb3), C10 Cl10, 2(Cl F O2 S)'
_chemical_formula_sum            'C10 Cl12 F34 O4 S2 Sb6'
_chemical_formula_weight         2050.12
_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'
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'
S S 0.1246 0.1234 '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                   9.8021(4)
_cell_length_b                   19.9917(8)
_cell_length_c                   12.0793(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.4060(10)
_cell_angle_gamma                90
_cell_volume                     2347.32(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    102.37
_cell_measurement_theta_max      28.318
_cell_measurement_theta_min      2.654
_shelx_estimated_absorpt_T_max   0.446
_shelx_estimated_absorpt_T_min   0.314
_exptl_absorpt_coefficient_mu    4.338
_exptl_absorpt_correction_T_max  0.4951
_exptl_absorpt_correction_T_min  0.3835
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0909 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.7746.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.222
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            93745
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      102.37
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5673
_reflns_number_total             5828
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.250
_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)+(0.0126P)²+3.8218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O00X(0.6) O1(0.6) O1A(0.4) O2(0.4)
;
_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
Sb01 Sb 0.54895(2) 0.72211(2) 0.44643(2) 0.01296(4) Uani 1 1 d . . . . .
Sb02 Sb 0.43909(2) 0.82413(2) 0.69548(2) 0.01419(4) Uani 1 1 d . . . . .
Sb03 Sb 0.53471(2) 0.88370(2) 0.25853(2) 0.01390(4) Uani 1 1 d . . . . .
Cl5 Cl 0.38163(6) 0.48594(3) 0.79503(4) 0.01538(11) Uani 1 1 d . . . . .
Cl1 Cl 0.23857(6) 0.49558(3) 1.02286(5) 0.01529(11) Uani 1 1 d . . . . .
Cl3 Cl 0.52213(6) 0.71616(3) 0.98883(5) 0.01807(11) Uani 1 1 d . . . . .
Cl2 Cl 0.35892(6) 0.62906(3) 1.16419(5) 0.01655(11) Uani 1 1 d . . . . .
Cl4 Cl 0.59177(8) 0.61425(3) 0.78798(5) 0.02422(14) Uani 1 1 d . . . . .
Cl09 Cl 0.20869(8) 0.45507(3) 0.52545(6) 0.02906(15) Uani 1 1 d . . . . .
S0A S 0.28626(9) 0.53433(4) 0.46291(8) 0.03693(19) Uani 1 1 d . . . . .
F1 F 0.51266(16) 0.78847(7) 0.32486(12) 0.0205(3) Uani 1 1 d . . . . .
F2 F 0.45719(18) 0.78729(8) 0.53461(12) 0.0242(3) Uani 1 1 d . . . . .
F00D F 0.57715(17) 0.66570(8) 0.56734(13) 0.0234(3) Uani 1 1 d . . . . .
F00E F 0.71456(16) 0.87918(8) 0.32947(14) 0.0224(3) Uani 1 1 d . . . . .
F00F F 0.62657(19) 0.66799(9) 0.34768(14) 0.0291(4) Uani 1 1 d . . . . .
F00G F 0.37377(16) 0.69192(8) 0.39753(13) 0.0214(3) Uani 1 1 d . . . . .
F00H F 0.36204(18) 0.74138(8) 0.71635(14) 0.0269(3) Uani 1 1 d . . . . .
F00I F 0.42235(18) 0.85554(9) 0.83689(13) 0.0279(4) Uani 1 1 d . . . . .
F00J F 0.52061(19) 0.90030(8) 0.64723(15) 0.0289(4) Uani 1 1 d . . . . .
F00K F 0.5865(2) 0.83824(9) 0.13768(13) 0.0297(4) Uani 1 1 d . . . . .
F00L F 0.35193(17) 0.87080(10) 0.20103(15) 0.0347(4) Uani 1 1 d . . . . .
F00M F 0.47970(19) 0.91203(9) 0.39189(14) 0.0303(4) Uani 1 1 d . . . . .
F00N F 0.61243(17) 0.78717(9) 0.73283(13) 0.0264(3) Uani 1 1 d . . . . .
F00O F 0.70709(17) 0.76994(9) 0.48936(14) 0.0300(4) Uani 1 1 d . . . . .
F00P F 0.27002(17) 0.85482(8) 0.62757(14) 0.0277(4) Uani 1 1 d . . . . .
F00Q F 0.55089(19) 0.96818(8) 0.20047(15) 0.0306(4) Uani 1 1 d . . . . .
F00R F 0.1584(2) 0.57493(11) 0.4357(2) 0.0549(6) Uani 1 1 d . . . . .
C3 C 0.4866(2) 0.63410(11) 0.98020(18) 0.0118(4) Uani 1 1 d . . . . .
C2 C 0.4194(2) 0.59777(11) 1.05462(18) 0.0111(4) Uani 1 1 d . . . . .
C4 C 0.5176(2) 0.59153(11) 0.89550(19) 0.0136(4) Uani 1 1 d . . . . .
C5 C 0.4744(2) 0.52046(11) 0.91377(18) 0.0107(4) Uani 1 1 d . . . . .
C1 C 0.4058(2) 0.52479(11) 1.02361(18) 0.0103(4) Uani 1 1 d . . . . .
O00X O 0.3421(6) 0.5763(3) 0.5664(4) 0.0507(14) Uani 0.6 1 d . . P A 1
O1 O 0.2992(7) 0.5144(3) 0.3450(5) 0.0580(16) Uani 0.6 1 d . . P A 2
O1A O 0.3825(12) 0.5300(5) 0.3980(8) 0.065(3) Uani 0.4 1 d . . P A 1
O2 O 0.3960(8) 0.5538(4) 0.5216(8) 0.0488(19) Uani 0.4 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb01 F1 1.9769(14) . ?
Sb01 F2 1.9719(15) . ?
Sb01 F00D 1.8378(15) . ?
Sb01 F00F 1.8457(16) . ?
Sb01 F00G 1.8441(15) . ?
Sb01 F00O 1.8381(16) . ?
Sb02 F2 2.1068(15) . ?
Sb02 F00H 1.8493(16) . ?
Sb02 F00I 1.8470(15) . ?
Sb02 F00J 1.8485(16) . ?
Sb02 F00N 1.8544(16) . ?
Sb02 F00P 1.8562(16) . ?
Sb03 F1 2.0874(14) . ?
Sb03 F00E 1.8603(15) . ?
Sb03 F00K 1.8455(16) . ?
Sb03 F00L 1.8542(16) . ?
Sb03 F00M 1.8522(16) . ?
Sb03 F00Q 1.8435(16) . ?
Cl5 C5 1.739(2) . ?
Cl1 C1 1.739(2) . ?
Cl3 C3 1.678(2) . ?
Cl2 C2 1.642(2) . ?
Cl4 C4 1.633(2) . ?
Cl09 S0A 1.9514(11) . ?
S0A F00R 1.494(2) . ?
S0A O00X 1.546(5) . ?
S0A O1 1.500(6) . ?
S0A O1A 1.305(8) . ?
S0A O2 1.270(8) . ?
C3 C2 1.386(3) . ?
C3 C4 1.394(3) . ?
C2 C1 1.508(3) . ?
C4 C5 1.507(3) . ?
C5 C1 1.565(3) . ?
C5 C1 1.594(3) 3_667 ?

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
F2 Sb01 F1 84.66(7) . . ?
F00D Sb01 F1 175.11(7) . . ?
F00D Sb01 F2 90.49(7) . . ?
F00D Sb01 F00F 96.98(7) . . ?
F00D Sb01 F00G 95.29(7) . . ?
F00D Sb01 F00O 93.44(7) . . ?
F00F Sb01 F1 87.88(7) . . ?
F00F Sb01 F2 172.40(7) . . ?
F00G Sb01 F1 84.88(6) . . ?
F00G Sb01 F2 85.33(7) . . ?
F00G Sb01 F00F 92.61(8) . . ?
F00O Sb01 F1 85.70(7) . . ?
F00O Sb01 F2 86.03(8) . . ?
F00O Sb01 F00F 94.84(9) . . ?
F00O Sb01 F00G 167.76(8) . . ?
F00H Sb02 F2 84.11(7) . . ?
F00H Sb02 F00N 89.30(8) . . ?
F00H Sb02 F00P 89.94(8) . . ?
F00I Sb02 F2 179.36(7) . . ?
F00I Sb02 F00H 95.25(8) . . ?
F00I Sb02 F00J 96.03(8) . . ?
F00I Sb02 F00N 95.64(8) . . ?
F00I Sb02 F00P 96.64(8) . . ?
F00J Sb02 F2 84.61(7) . . ?
F00J Sb02 F00H 168.71(8) . . ?
F00J Sb02 F00N 89.15(8) . . ?
F00J Sb02 F00P 89.19(8) . . ?
F00N Sb02 F2 84.36(7) . . ?
F00N Sb02 F00P 167.71(7) . . ?
F00P Sb02 F2 83.37(7) . . ?
F00E Sb03 F1 85.29(6) . . ?
F00K Sb03 F1 84.68(7) . . ?
F00K Sb03 F00E 89.97(8) . . ?
F00K Sb03 F00L 89.22(9) . . ?
F00K Sb03 F00M 168.29(8) . . ?
F00L Sb03 F1 82.76(7) . . ?
F00L Sb03 F00E 168.05(7) . . ?
F00M Sb03 F1 83.62(7) . . ?
F00M Sb03 F00E 88.80(8) . . ?
F00M Sb03 F00L 89.58(9) . . ?
F00Q Sb03 F1 178.92(8) . . ?
F00Q Sb03 F00E 95.56(7) . . ?
F00Q Sb03 F00K 95.99(8) . . ?
F00Q Sb03 F00L 96.39(8) . . ?
F00Q Sb03 F00M 95.72(8) . . ?
F00R S0A Cl09 99.71(11) . . ?
F00R S0A O00X 94.7(3) . . ?
F00R S0A O1 96.1(3) . . ?
O00X S0A Cl09 104.03(18) . . ?
O1 S0A Cl09 103.7(2) . . ?
O1A S0A Cl09 121.8(4) . . ?
O1A S0A F00R 123.7(4) . . ?
O1A S0A O00X 108.3(6) . . ?
O2 S0A Cl09 112.1(3) . . ?
O2 S0A F00R 125.6(4) . . ?
O2 S0A O1 116.2(5) . . ?
Sb01 F1 Sb03 151.58(8) . . ?
Sb01 F2 Sb02 145.86(8) . . ?
C2 C3 Cl3 125.75(18) . . ?
C2 C3 C4 108.8(2) . . ?
C4 C3 Cl3 125.41(18) . . ?
C3 C2 Cl2 125.04(18) . . ?
C3 C2 C1 112.33(19) . . ?
C1 C2 Cl2 122.62(17) . . ?
C3 C4 Cl4 125.14(18) . . ?
C3 C4 C5 112.1(2) . . ?
C5 C4 Cl4 122.76(17) . . ?
C4 C5 Cl5 112.34(15) . . ?
C4 C5 C1 103.37(17) . . ?
C4 C5 C1 113.66(18) . 3_667 ?
C1 C5 Cl5 119.01(16) . . ?
C1 C5 Cl5 116.18(15) 3_667 . ?
C1 C5 C1 89.99(16) . 3_667 ?
C2 C1 Cl1 112.29(16) . . ?
C2 C1 C5 103.31(17) . . ?
C2 C1 C5 113.28(18) . 3_667 ?
C5 C1 Cl1 116.62(15) 3_667 . ?
C5 C1 Cl1 118.99(16) . . ?
C5 C1 C5 90.01(16) . 3_667 ?

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
Cl5 C5 C1 Cl1 -0.5(2) . . . . ?
Cl5 C5 C1 C2 -125.75(17) . . . . ?
Cl5 C5 C1 C5 120.29(19) . . . 3_667 ?
Cl3 C3 C2 Cl2 1.4(3) . . . . ?
Cl3 C3 C2 C1 -179.12(17) . . . . ?
Cl3 C3 C4 Cl4 -1.2(3) . . . . ?
Cl3 C3 C4 C5 178.83(17) . . . . ?
Cl2 C2 C1 Cl1 49.1(2) . . . . ?
Cl2 C2 C1 C5 -85.6(2) . . . 3_667 ?
Cl2 C2 C1 C5 178.52(16) . . . . ?
Cl4 C4 C5 Cl5 -48.8(2) . . . . ?
Cl4 C4 C5 C1 85.7(2) . . . 3_667 ?
Cl4 C4 C5 C1 -178.36(17) . . . . ?
C3 C2 C1 Cl1 -130.38(18) . . . . ?
C3 C2 C1 C5 94.9(2) . . . 3_667 ?
C3 C2 C1 C5 -0.9(2) . . . . ?
C3 C4 C5 Cl5 131.17(18) . . . . ?
C3 C4 C5 C1 1.6(3) . . . . ?
C3 C4 C5 C1 -94.3(2) . . . 3_667 ?
C2 C3 C4 Cl4 177.70(18) . . . . ?
C2 C3 C4 C5 -2.3(3) . . . . ?
C4 C3 C2 Cl2 -177.43(17) . . . . ?
C4 C3 C2 C1 2.0(3) . . . . ?
C4 C5 C1 Cl1 124.82(17) . . . . ?
C4 C5 C1 C2 -0.4(2) . . . . ?
C4 C5 C1 C5 -114.4(2) . . . 3_667 ?
C1 C5 C1 Cl1 -120.82(19) 3_667 . . . ?
C1 C5 C1 C2 113.96(19) 3_667 . . . ?
C1 C5 C1 C5 -0.002(0) 3_667 . . 3_667 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: SO2ClF'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
