# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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data_cation-conventional-refinements
_database_code_depnum_ccdc_archive 'CCDC 1063986'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H11 S, C24 B F20'
_chemical_formula_sum            'C34 H11 B F20 S'
_chemical_formula_weight         842.30

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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.4674(1)
_cell_length_b                   13.8265(1)
_cell_length_c                   17.2405(1)
_cell_angle_alpha                90
_cell_angle_beta                 94.8693(4)
_cell_angle_gamma                90
_cell_volume                     3198.72(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    418147
_cell_measurement_theta_min      1.19
_cell_measurement_theta_max      60.09

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.246
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.92268
_exptl_absorpt_correction_T_max  0.95123
_exptl_absorpt_process_details   
;
 PLATON-ABSGAUSS
 A. L. Spek, J. Appl. Cryst. 36, 7-13 (2003).
 A. L. Spek, Acta Crystallogr. Sect. D, D65, 148-155 (2009).
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            372995
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.518
_diffrn_reflns_theta_max         52.157
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             36565
_reflns_number_gt                26810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SV
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+0.1620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         36565
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.40648(2) 0.85736(2) 0.31762(2) 0.02780(2) Uani 1 1 d . . . . .
F1 F 0.11380(2) 0.16777(2) 0.12174(2) 0.02543(5) Uani 1 1 d . . . . .
F2 F 0.10276(3) 0.29047(3) 0.00209(2) 0.03403(7) Uani 1 1 d . . . . .
F3 F 0.23547(3) 0.44051(3) -0.00101(2) 0.03150(7) Uani 1 1 d . . . . .
F4 F 0.37910(3) 0.46174(2) 0.11839(2) 0.02789(5) Uani 1 1 d . . . . .
F5 F 0.38442(2) 0.34890(2) 0.24262(2) 0.02219(4) Uani 1 1 d . . . . .
F6 F 0.22381(2) 0.33829(2) 0.34594(2) 0.02282(4) Uani 1 1 d . . . . .
F7 F 0.31082(3) 0.39033(2) 0.48448(2) 0.02893(6) Uani 1 1 d . . . . .
F8 F 0.45967(3) 0.27905(3) 0.55629(2) 0.02768(5) Uani 1 1 d . . . . .
F9 F 0.51658(2) 0.11445(3) 0.48617(2) 0.02761(5) Uani 1 1 d . . . . .
F10 F 0.43024(2) 0.05979(2) 0.34960(2) 0.02281(4) Uani 1 1 d . . . . .
F11 F 0.21628(2) -0.00634(2) 0.34400(2) 0.02087(4) Uani 1 1 d . . . . .
F12 F 0.05028(3) -0.05398(3) 0.41019(2) 0.03111(6) Uani 1 1 d . . . . .
F13 F -0.10914(3) 0.06770(3) 0.40095(2) 0.03405(7) Uani 1 1 d . . . . .
F14 F -0.09950(2) 0.23807(3) 0.32123(2) 0.03204(7) Uani 1 1 d . . . . .
F15 F 0.05952(2) 0.28338(2) 0.24909(2) 0.02465(5) Uani 1 1 d . . . . .
F16 F 0.15806(2) -0.02143(2) 0.18912(2) 0.02242(4) Uani 1 1 d . . . . .
F17 F 0.24496(3) -0.14872(2) 0.10394(2) 0.03133(6) Uani 1 1 d . . . . .
F18 F 0.43565(3) -0.12414(3) 0.06741(3) 0.03887(8) Uani 1 1 d . . . . .
F19 F 0.54233(2) 0.03280(3) 0.12544(2) 0.03149(6) Uani 1 1 d . . . . .
F20 F 0.45706(2) 0.16233(2) 0.21368(2) 0.02130(4) Uani 1 1 d . . . . .
C1 C 0.26480(3) 0.70912(3) 0.34894(2) 0.02244(6) Uani 1 1 d . . . . .
C2 C 0.21298(4) 0.71635(3) 0.41761(3) 0.02402(6) Uani 1 1 d . . . . .
C3 C 0.14592(4) 0.64325(4) 0.43045(3) 0.02854(8) Uani 1 1 d . . . . .
H3 H 0.1067(9) 0.6475(8) 0.4764(7) 0.038(3) Uiso 1 1 d . . . . .
C4 C 0.13082(4) 0.56440(4) 0.37920(4) 0.02966(9) Uani 1 1 d . . . . .
C5 C 0.18249(4) 0.55998(4) 0.31196(3) 0.02935(9) Uani 1 1 d . . . . .
H5 H 0.1706(8) 0.5064(9) 0.2778(6) 0.039(3) Uiso 1 1 d . . . . .
C6 C 0.24937(4) 0.63099(3) 0.29489(3) 0.02580(7) Uani 1 1 d . . . . .
C7 C 0.33251(3) 0.78006(3) 0.33395(2) 0.02252(6) Uani 1 1 d . . . . .
C8 C 0.23239(5) 0.79914(3) 0.47304(3) 0.02935(8) Uani 1 1 d . . . . .
H8A H 0.2286(10) 0.8570(9) 0.4481(8) 0.052(3) Uiso 1 1 d . . . . .
H8B H 0.2995(9) 0.7945(9) 0.4957(7) 0.047(3) Uiso 1 1 d . . . . .
H8C H 0.1856(9) 0.7988(9) 0.5122(8) 0.048(3) Uiso 1 1 d . . . . .
C9 C 0.06039(5) 0.48490(5) 0.39703(6) 0.04018(14) Uani 1 1 d . . . . .
H9A H 0.0932(11) 0.4407(10) 0.4361(8) 0.057(4) Uiso 1 1 d . . . . .
H9B H 0.0352(12) 0.4473(12) 0.3486(10) 0.075(5) Uiso 1 1 d . . . . .
H9C H 0.0009(11) 0.5079(11) 0.4172(8) 0.064(4) Uiso 1 1 d . . . . .
C10 C 0.30372(5) 0.62715(5) 0.22269(3) 0.03329(10) Uani 1 1 d . . . . .
H10A H 0.3745(12) 0.6101(11) 0.2329(9) 0.066(4) Uiso 1 1 d . . . . .
H10B H 0.3007(11) 0.6879(11) 0.1936(9) 0.066(4) Uiso 1 1 d . . . . .
H10C H 0.2759(10) 0.5799(9) 0.1875(8) 0.049(3) Uiso 1 1 d . . . . .
C11 C 0.24713(3) 0.25229(2) 0.19041(2) 0.01671(4) Uani 1 1 d . . . . .
C12 C 0.17839(3) 0.24251(3) 0.12541(2) 0.01967(5) Uani 1 1 d . . . . .
C13 C 0.17135(3) 0.30463(3) 0.06191(2) 0.02313(6) Uani 1 1 d . . . . .
C14 C 0.23824(4) 0.38060(3) 0.05997(2) 0.02315(6) Uani 1 1 d . . . . .
C15 C 0.31012(3) 0.39212(3) 0.12157(2) 0.02091(5) Uani 1 1 d . . . . .
C16 C 0.31211(3) 0.32985(3) 0.18521(2) 0.01802(5) Uani 1 1 d . . . . .
C17 C 0.32241(2) 0.19724(2) 0.33860(2) 0.01553(4) Uani 1 1 d . . . . .
C18 C 0.29651(3) 0.28049(2) 0.37835(2) 0.01736(5) Uani 1 1 d . . . . .
C19 C 0.34007(3) 0.30925(3) 0.45032(2) 0.01958(5) Uani 1 1 d . . . . .
C20 C 0.41505(3) 0.25288(3) 0.48712(2) 0.01994(5) Uani 1 1 d . . . . .
C21 C 0.44400(3) 0.16945(3) 0.45110(2) 0.01919(5) Uani 1 1 d . . . . .
C22 C 0.39744(3) 0.14344(2) 0.37887(2) 0.01704(4) Uani 1 1 d . . . . .
C23 C 0.14694(2) 0.13936(2) 0.29082(2) 0.01662(4) Uani 1 1 d . . . . .
C24 C 0.13819(3) 0.05527(3) 0.33446(2) 0.01795(5) Uani 1 1 d . . . . .
C25 C 0.05387(3) 0.02894(3) 0.37032(2) 0.02188(6) Uani 1 1 d . . . . .
C26 C -0.02724(3) 0.09072(4) 0.36565(3) 0.02395(6) Uani 1 1 d . . . . .
C27 C -0.02231(3) 0.17637(3) 0.32481(3) 0.02281(6) Uani 1 1 d . . . . .
C28 C 0.06296(3) 0.19865(3) 0.28798(2) 0.01932(5) Uani 1 1 d . . . . .
C29 C 0.30393(2) 0.07729(2) 0.20901(2) 0.01548(4) Uani 1 1 d . . . . .
C30 C 0.25375(3) -0.00354(3) 0.17711(2) 0.01735(5) Uani 1 1 d . . . . .
C31 C 0.29724(3) -0.07138(3) 0.13087(2) 0.02140(6) Uani 1 1 d . . . . .
C32 C 0.39450(4) -0.05991(3) 0.11302(3) 0.02430(6) Uani 1 1 d . . . . .
C33 C 0.44809(3) 0.01965(3) 0.14249(2) 0.02181(6) Uani 1 1 d . . . . .
C34 C 0.40169(3) 0.08530(3) 0.18839(2) 0.01744(4) Uani 1 1 d . . . . .
B1 B 0.25509(3) 0.16640(3) 0.25748(2) 0.01537(5) 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
S1 C7 1.5039(5) . ?
F1 C12 1.3489(5) . ?
F2 C13 1.3392(5) . ?
F3 C14 1.3366(5) . ?
F4 C15 1.3421(5) . ?
F5 C16 1.3543(5) . ?
F6 C18 1.3479(4) . ?
F7 C19 1.3410(5) . ?
F8 C20 1.3389(4) . ?
F9 C21 1.3413(5) . ?
F10 C22 1.3510(4) . ?
F11 C24 1.3526(4) . ?
F12 C25 1.3397(5) . ?
F13 C26 1.3424(5) . ?
F14 C27 1.3422(5) . ?
F15 C28 1.3486(5) . ?
F16 C30 1.3453(4) . ?
F17 C31 1.3415(5) . ?
F18 C32 1.3373(5) . ?
F19 C33 1.3393(5) . ?
F20 C34 1.3510(4) . ?
C1 C7 1.3785(7) . ?
C1 C2 1.4278(7) . ?
C1 C6 1.4303(6) . ?
C2 C3 1.3857(7) . ?
C2 C8 1.5000(7) . ?
C3 C4 1.4071(8) . ?
C3 H3 0.990(12) . ?
C4 C5 1.4031(9) . ?
C4 C9 1.5007(8) . ?
C5 C6 1.3809(8) . ?
C5 H5 0.951(12) . ?
C6 C10 1.4975(8) . ?
C8 H8A 0.908(13) . ?
C8 H8B 0.956(13) . ?
C8 H8C 0.963(13) . ?
C9 H9A 0.987(14) . ?
C9 H9B 1.018(17) . ?
C9 H9C 0.955(15) . ?
C10 H10A 0.983(16) . ?
C10 H10B 0.977(16) . ?
C10 H10C 0.947(13) . ?
C11 C16 1.3918(5) . ?
C11 C12 1.3983(5) . ?
C11 B1 1.6547(5) . ?
C12 C13 1.3883(5) . ?
C13 C14 1.3860(7) . ?
C14 C15 1.3841(6) . ?
C15 C16 1.3931(5) . ?
C17 C22 1.3919(4) . ?
C17 C18 1.3990(5) . ?
C17 B1 1.6566(5) . ?
C18 C19 1.3850(5) . ?
C19 C20 1.3860(6) . ?
C20 C21 1.3819(6) . ?
C21 C22 1.3930(5) . ?
C23 C28 1.3944(5) . ?
C23 C24 1.3953(5) . ?
C23 B1 1.6532(5) . ?
C24 C25 1.3869(5) . ?
C25 C26 1.3837(6) . ?
C26 C27 1.3822(7) . ?
C27 C28 1.3930(6) . ?
C29 C30 1.3947(5) . ?
C29 C34 1.3969(5) . ?
C29 B1 1.6561(5) . ?
C30 C31 1.3919(5) . ?
C31 C32 1.3799(6) . ?
C32 C33 1.3880(6) . ?
C33 C34 1.3873(5) . ?

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 C1 C2 118.90(4) . . ?
C7 C1 C6 118.49(4) . . ?
C2 C1 C6 122.60(4) . . ?
C3 C2 C1 116.91(4) . . ?
C3 C2 C8 122.38(5) . . ?
C1 C2 C8 120.71(4) . . ?
C2 C3 C4 121.74(5) . . ?
C2 C3 H3 118.9(7) . . ?
C4 C3 H3 119.3(7) . . ?
C5 C4 C3 119.81(5) . . ?
C5 C4 C9 120.25(5) . . ?
C3 C4 C9 119.93(6) . . ?
C6 C5 C4 121.56(5) . . ?
C6 C5 H5 120.0(7) . . ?
C4 C5 H5 118.4(7) . . ?
C5 C6 C1 117.35(5) . . ?
C5 C6 C10 121.71(5) . . ?
C1 C6 C10 120.94(5) . . ?
C1 C7 S1 179.93(5) . . ?
C2 C8 H8A 111.8(8) . . ?
C2 C8 H8B 108.5(7) . . ?
H8A C8 H8B 105.5(11) . . ?
C2 C8 H8C 110.7(7) . . ?
H8A C8 H8C 108.9(11) . . ?
H8B C8 H8C 111.4(10) . . ?
C4 C9 H9A 109.8(8) . . ?
C4 C9 H9B 112.2(9) . . ?
H9A C9 H9B 110.1(12) . . ?
C4 C9 H9C 113.3(9) . . ?
H9A C9 H9C 107.4(12) . . ?
H9B C9 H9C 103.7(12) . . ?
C6 C10 H10A 113.2(9) . . ?
C6 C10 H10B 113.2(9) . . ?
H10A C10 H10B 107.2(12) . . ?
C6 C10 H10C 111.2(8) . . ?
H10A C10 H10C 106.0(11) . . ?
H10B C10 H10C 105.5(12) . . ?
C16 C11 C12 113.57(3) . . ?
C16 C11 B1 126.46(3) . . ?
C12 C11 B1 119.34(3) . . ?
F1 C12 C13 115.88(3) . . ?
F1 C12 C11 119.48(3) . . ?
C13 C12 C11 124.64(4) . . ?
F2 C13 C14 119.96(4) . . ?
F2 C13 C12 120.88(4) . . ?
C14 C13 C12 119.13(4) . . ?
F3 C14 C15 120.21(4) . . ?
F3 C14 C13 120.92(4) . . ?
C15 C14 C13 118.84(3) . . ?
F4 C15 C14 119.52(4) . . ?
F4 C15 C16 120.55(4) . . ?
C14 C15 C16 119.90(4) . . ?
F5 C16 C11 121.32(3) . . ?
F5 C16 C15 114.83(3) . . ?
C11 C16 C15 123.84(3) . . ?
C22 C17 C18 113.33(3) . . ?
C22 C17 B1 127.28(3) . . ?
C18 C17 B1 118.95(3) . . ?
F6 C18 C19 116.03(3) . . ?
F6 C18 C17 119.17(3) . . ?
C19 C18 C17 124.81(3) . . ?
F7 C19 C18 121.04(4) . . ?
F7 C19 C20 119.92(3) . . ?
C18 C19 C20 119.04(3) . . ?
F8 C20 C21 120.23(4) . . ?
F8 C20 C19 120.68(4) . . ?
C21 C20 C19 119.08(3) . . ?
F9 C21 C20 119.55(3) . . ?
F9 C21 C22 120.81(4) . . ?
C20 C21 C22 119.64(3) . . ?
F10 C22 C17 121.17(3) . . ?
F10 C22 C21 114.73(3) . . ?
C17 C22 C21 124.10(3) . . ?
C28 C23 C24 113.79(3) . . ?
C28 C23 B1 126.21(3) . . ?
C24 C23 B1 119.55(3) . . ?
F11 C24 C25 115.98(3) . . ?
F11 C24 C23 119.34(3) . . ?
C25 C24 C23 124.69(3) . . ?
F12 C25 C26 119.70(4) . . ?
F12 C25 C24 121.33(4) . . ?
C26 C25 C24 118.96(4) . . ?
F13 C26 C27 120.72(4) . . ?
F13 C26 C25 120.15(5) . . ?
C27 C26 C25 119.13(4) . . ?
F14 C27 C26 119.83(4) . . ?
F14 C27 C28 120.25(4) . . ?
C26 C27 C28 119.92(4) . . ?
F15 C28 C27 115.08(3) . . ?
F15 C28 C23 121.44(3) . . ?
C27 C28 C23 123.48(4) . . ?
C30 C29 C34 113.51(3) . . ?
C30 C29 B1 126.53(3) . . ?
C34 C29 B1 119.52(3) . . ?
F16 C30 C31 114.80(3) . . ?
F16 C30 C29 121.67(3) . . ?
C31 C30 C29 123.53(3) . . ?
F17 C31 C32 119.65(4) . . ?
F17 C31 C30 120.09(4) . . ?
C32 C31 C30 120.26(4) . . ?
F18 C32 C31 120.23(4) . . ?
F18 C32 C33 120.87(4) . . ?
C31 C32 C33 118.90(3) . . ?
F19 C33 C34 121.16(4) . . ?
F19 C33 C32 120.01(4) . . ?
C34 C33 C32 118.82(4) . . ?
F20 C34 C33 115.91(3) . . ?
F20 C34 C29 119.13(3) . . ?
C33 C34 C29 124.96(3) . . ?
C23 B1 C11 113.49(3) . . ?
C23 B1 C29 113.99(3) . . ?
C11 B1 C29 100.73(3) . . ?
C23 B1 C17 101.53(3) . . ?
C11 B1 C17 113.80(3) . . ?
C29 B1 C17 113.90(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
C7 C1 C2 C3 -179.77(4) . . . . ?
C6 C1 C2 C3 0.17(6) . . . . ?
C7 C1 C2 C8 -0.57(6) . . . . ?
C6 C1 C2 C8 179.37(4) . . . . ?
C1 C2 C3 C4 1.26(7) . . . . ?
C8 C2 C3 C4 -177.93(4) . . . . ?
C2 C3 C4 C5 -1.76(7) . . . . ?
C2 C3 C4 C9 177.61(5) . . . . ?
C3 C4 C5 C6 0.79(7) . . . . ?
C9 C4 C5 C6 -178.59(5) . . . . ?
C4 C5 C6 C1 0.58(7) . . . . ?
C4 C5 C6 C10 -179.24(5) . . . . ?
C7 C1 C6 C5 178.86(4) . . . . ?
C2 C1 C6 C5 -1.08(6) . . . . ?
C7 C1 C6 C10 -1.32(6) . . . . ?
C2 C1 C6 C10 178.75(4) . . . . ?
C16 C11 C12 F1 177.32(3) . . . . ?
B1 C11 C12 F1 5.83(5) . . . . ?
C16 C11 C12 C13 -2.01(6) . . . . ?
B1 C11 C12 C13 -173.49(4) . . . . ?
F1 C12 C13 F2 1.12(6) . . . . ?
C11 C12 C13 F2 -179.53(4) . . . . ?
F1 C12 C13 C14 -177.14(4) . . . . ?
C11 C12 C13 C14 2.20(7) . . . . ?
F2 C13 C14 F3 0.04(7) . . . . ?
C12 C13 C14 F3 178.32(4) . . . . ?
F2 C13 C14 C15 -178.27(4) . . . . ?
C12 C13 C14 C15 0.01(6) . . . . ?
F3 C14 C15 F4 -2.31(6) . . . . ?
C13 C14 C15 F4 176.01(4) . . . . ?
F3 C14 C15 C16 179.52(4) . . . . ?
C13 C14 C15 C16 -2.16(6) . . . . ?
C12 C11 C16 F5 -178.99(3) . . . . ?
B1 C11 C16 F5 -8.22(6) . . . . ?
C12 C11 C16 C15 -0.30(5) . . . . ?
B1 C11 C16 C15 170.46(3) . . . . ?
F4 C15 C16 F5 2.98(5) . . . . ?
C14 C15 C16 F5 -178.86(3) . . . . ?
F4 C15 C16 C11 -175.78(4) . . . . ?
C14 C15 C16 C11 2.38(6) . . . . ?
C22 C17 C18 F6 -179.20(3) . . . . ?
B1 C17 C18 F6 -6.29(5) . . . . ?
C22 C17 C18 C19 0.51(5) . . . . ?
B1 C17 C18 C19 173.41(3) . . . . ?
F6 C18 C19 F7 -0.32(6) . . . . ?
C17 C18 C19 F7 179.97(4) . . . . ?
F6 C18 C19 C20 179.72(4) . . . . ?
C17 C18 C19 C20 0.01(6) . . . . ?
F7 C19 C20 F8 -0.76(6) . . . . ?
C18 C19 C20 F8 179.20(4) . . . . ?
F7 C19 C20 C21 179.82(4) . . . . ?
C18 C19 C20 C21 -0.22(6) . . . . ?
F8 C20 C21 F9 0.50(6) . . . . ?
C19 C20 C21 F9 179.92(4) . . . . ?
F8 C20 C21 C22 -179.54(4) . . . . ?
C19 C20 C21 C22 -0.12(6) . . . . ?
C18 C17 C22 F10 178.71(3) . . . . ?
B1 C17 C22 F10 6.51(6) . . . . ?
C18 C17 C22 C21 -0.87(5) . . . . ?
B1 C17 C22 C21 -173.06(3) . . . . ?
F9 C21 C22 F10 1.08(5) . . . . ?
C20 C21 C22 F10 -178.89(4) . . . . ?
F9 C21 C22 C17 -179.32(4) . . . . ?
C20 C21 C22 C17 0.71(6) . . . . ?
C28 C23 C24 F11 -177.53(3) . . . . ?
B1 C23 C24 F11 -4.78(5) . . . . ?
C28 C23 C24 C25 2.11(5) . . . . ?
B1 C23 C24 C25 174.86(3) . . . . ?
F11 C24 C25 F12 -1.60(6) . . . . ?
C23 C24 C25 F12 178.76(4) . . . . ?
F11 C24 C25 C26 177.31(4) . . . . ?
C23 C24 C25 C26 -2.34(6) . . . . ?
F12 C25 C26 F13 0.04(7) . . . . ?
C24 C25 C26 F13 -178.88(4) . . . . ?
F12 C25 C26 C27 179.54(4) . . . . ?
C24 C25 C26 C27 0.62(6) . . . . ?
F13 C26 C27 F14 1.00(7) . . . . ?
C25 C26 C27 F14 -178.50(4) . . . . ?
F13 C26 C27 C28 -179.44(4) . . . . ?
C25 C26 C27 C28 1.07(6) . . . . ?
F14 C27 C28 F15 -1.14(6) . . . . ?
C26 C27 C28 F15 179.30(4) . . . . ?
F14 C27 C28 C23 178.31(4) . . . . ?
C26 C27 C28 C23 -1.25(6) . . . . ?
C24 C23 C28 F15 179.13(3) . . . . ?
B1 C23 C28 F15 6.95(6) . . . . ?
C24 C23 C28 C27 -0.29(5) . . . . ?
B1 C23 C28 C27 -172.47(4) . . . . ?
C34 C29 C30 F16 -178.25(3) . . . . ?
B1 C29 C30 F16 -6.01(5) . . . . ?
C34 C29 C30 C31 1.64(5) . . . . ?
B1 C29 C30 C31 173.88(3) . . . . ?
F16 C30 C31 F17 -1.87(6) . . . . ?
C29 C30 C31 F17 178.23(4) . . . . ?
F16 C30 C31 C32 178.66(4) . . . . ?
C29 C30 C31 C32 -1.24(6) . . . . ?
F17 C31 C32 F18 1.78(7) . . . . ?
C30 C31 C32 F18 -178.75(4) . . . . ?
F17 C31 C32 C33 -178.88(4) . . . . ?
C30 C31 C32 C33 0.59(7) . . . . ?
F18 C32 C33 F19 -0.09(7) . . . . ?
C31 C32 C33 F19 -179.43(4) . . . . ?
F18 C32 C33 C34 178.83(4) . . . . ?
C31 C32 C33 C34 -0.51(7) . . . . ?
F19 C33 C34 F20 0.46(6) . . . . ?
C32 C33 C34 F20 -178.44(4) . . . . ?
F19 C33 C34 C29 180.00(4) . . . . ?
C32 C33 C34 C29 1.09(6) . . . . ?
C30 C29 C34 F20 177.93(3) . . . . ?
B1 C29 C34 F20 5.09(5) . . . . ?
C30 C29 C34 C33 -1.59(5) . . . . ?
B1 C29 C34 C33 -174.43(3) . . . . ?
C28 C23 B1 C11 -22.00(5) . . . . ?
C24 C23 B1 C11 166.23(3) . . . . ?
C28 C23 B1 C29 -136.56(3) . . . . ?
C24 C23 B1 C29 51.67(4) . . . . ?
C28 C23 B1 C17 100.53(4) . . . . ?
C24 C23 B1 C17 -71.24(4) . . . . ?
C16 C11 B1 C23 136.72(4) . . . . ?
C12 C11 B1 C23 -52.99(4) . . . . ?
C16 C11 B1 C29 -101.03(4) . . . . ?
C12 C11 B1 C29 69.26(4) . . . . ?
C16 C11 B1 C17 21.27(5) . . . . ?
C12 C11 B1 C17 -168.45(3) . . . . ?
C30 C29 B1 C23 18.10(5) . . . . ?
C34 C29 B1 C23 -170.09(3) . . . . ?
C30 C29 B1 C11 -103.79(4) . . . . ?
C34 C29 B1 C11 68.02(4) . . . . ?
C30 C29 B1 C17 133.98(3) . . . . ?
C34 C29 B1 C17 -54.20(4) . . . . ?
C22 C17 B1 C23 105.50(4) . . . . ?
C18 C17 B1 C23 -66.30(4) . . . . ?
C22 C17 B1 C11 -132.18(4) . . . . ?
C18 C17 B1 C11 56.01(4) . . . . ?
C22 C17 B1 C29 -17.47(5) . . . . ?
C18 C17 B1 C29 170.72(3) . . . . ?

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.053


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-Dichlorobenzene/Hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-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_Cation-Charge-Density
_database_code_depnum_ccdc_archive 'CCDC 1063987'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_audit_creation_date             '15-Apr-04 T16:01:55-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H11 S, C24 B F20'
_chemical_formula_sum            'C34 H11 B F20 S'
_chemical_formula_weight         842.30

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z

_cell_length_a                   13.4674(1)
_cell_length_b                   13.8265(1)
_cell_length_c                   17.2405(1)
_cell_angle_alpha                90
_cell_angle_beta                 94.8693(4)
_cell_angle_gamma                90
_cell_volume                     3198.72(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    418147
_cell_measurement_theta_min      1.19
_cell_measurement_theta_max      60.09

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.92268
_exptl_absorpt_correction_T_max  0.95123
_exptl_absorpt_process_details   
;
 PLATON-ABSGAUSS
 A. L. Spek, J. Appl. Cryst. 36, 7-13 (2003).
 A. L. Spek, Acta Crystallogr. Sect. D, D65, 148-155 (2009).
;
_exptl_absorpt_special_details   ?

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            372995
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.518
_diffrn_reflns_theta_max         52.157
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.975



#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    SIR2004
__computing_structure_refinement 'Volkov et al, (2006)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_reflns_number_total             36565
_reflns_number_gt                24891
_reflns_threshold_expression     'I > 3σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL-2014 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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
        calc w2 = 1/[s²(Fo²)]
;
_refine_ls_extinction_method     none
_refine_ls_number_reflns         24891
_refine_ls_number_parameters     1452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_ref         0.0283
_refine_ls_goodness_of_fit_ref   1.569
_refine_ls_shift/su_max          0.000005
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.026

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_symmetry_multiplicity
S(1) 0.406470(5) 0.857369(4) 0.317633(4) 0.027 1 4
F(1) 0.11383(3) 0.16770(2) 0.12171(2) 0.025 1 4
F(2) 0.10292(4) 0.29050(4) 0.00198(2) 0.034 1 4
F(3) 0.23579(4) 0.44056(3) -0.00104(2) 0.031 1 4
F(4) 0.37953(3) 0.46171(2) 0.11836(2) 0.028 1 4
F(5) 0.38447(3) 0.34886(2) 0.242640(18) 0.022 1 4
F(6) 0.22380(3) 0.33828(2) 0.345956(19) 0.023 1 4
F(7) 0.31068(3) 0.39030(3) 0.48463(2) 0.029 1 4
F(8) 0.45965(3) 0.27899(3) 0.556387(19) 0.027 1 4
F(9) 0.51651(3) 0.11431(3) 0.48629(2) 0.027 1 4
F(10) 0.43034(3) 0.05980(2) 0.349567(19) 0.023 1 4
F(11) 0.21630(2) -0.00629(2) 0.344107(18) 0.021 1 4
F(12) 0.05027(3) -0.05424(3) 0.41041(3) 0.031 1 4
F(13) -0.10917(3) 0.06738(4) 0.40127(3) 0.034 1 4
F(14) -0.09975(3) 0.23779(3) 0.32135(3) 0.032 1 4
F(15) 0.05953(3) 0.28333(2) 0.24917(2) 0.024 1 4
F(16) 0.15805(2) -0.02147(2) 0.189213(19) 0.022 1 4
F(17) 0.24501(4) -0.14898(3) 0.10411(3) 0.031 1 4
F(18) 0.43540(4) -0.12407(4) 0.06710(4) 0.039 1 4
F(19) 0.54247(3) 0.03293(3) 0.12545(3) 0.031 1 4
F(20) 0.45710(2) 0.16242(2) 0.213634(19) 0.021 1 4
C(1) 0.26481(2) 0.709137(17) 0.348943(15) 0.022 1 4
C(2) 0.21297(2) 0.716348(18) 0.417676(16) 0.024 1 4
C(3) 0.14587(2) 0.64315(2) 0.43047(2) 0.028 1 4
C(4) 0.13066(2) 0.56426(2) 0.37923(2) 0.029 1 4
C(5) 0.18246(2) 0.55985(2) 0.31199(2) 0.029 1 4
C(6) 0.24947(2) 0.631131(19) 0.294863(18) 0.026 1 4
C(7) 0.33248(2) 0.779982(18) 0.333913(14) 0.022 1 4
C(8) 0.23218(3) 0.799116(17) 0.473014(15) 0.029 1 4
C(9) 0.06043(2) 0.48497(2) 0.39715(3) 0.04 1 4
C(10) 0.30369(2) 0.62697(2) 0.222673(18) 0.033 1 4
C(11) 0.247114(16) 0.252272(14) 0.190397(12) 0.016 1 4
C(12) 0.178362(17) 0.242401(16) 0.125359(13) 0.019 1 4
C(13) 0.17129(2) 0.304575(18) 0.061880(14) 0.023 1 4
C(14) 0.23832(2) 0.380699(18) 0.059914(14) 0.023 1 4
C(15) 0.31020(2) 0.392137(15) 0.121573(14) 0.021 1 4
C(16) 0.312240(17) 0.329913(15) 0.185283(12) 0.018 1 4
C(17) 0.322421(15) 0.197279(13) 0.338612(11) 0.015 1 4
C(18) 0.296366(16) 0.280527(14) 0.378285(12) 0.017 1 4
C(19) 0.340075(18) 0.309358(16) 0.450359(13) 0.019 1 4
C(20) 0.415072(18) 0.252896(17) 0.487209(12) 0.02 1 4
C(21) 0.444012(17) 0.169425(16) 0.451084(13) 0.019 1 4
C(22) 0.397501(16) 0.143351(14) 0.378832(12) 0.017 1 4
C(23) 0.146955(15) 0.139335(14) 0.290788(12) 0.016 1 4
C(24) 0.138262(16) 0.055177(15) 0.334507(12) 0.018 1 4
C(25) 0.053913(19) 0.028812(19) 0.370357(14) 0.022 1 4
C(26) -0.027370(19) 0.09064(2) 0.365747(15) 0.024 1 4
C(27) -0.022382(18) 0.176482(19) 0.324778(16) 0.022 1 4
C(28) 0.062987(17) 0.198744(16) 0.287976(14) 0.019 1 4
C(29) 0.303947(15) 0.077271(13) 0.209008(11) 0.015 1 4
C(30) 0.253637(16) -0.003505(14) 0.177097(12) 0.017 1 4
C(31) 0.29711(2) -0.071424(16) 0.130894(14) 0.021 1 4
C(32) 0.39462(2) -0.059904(18) 0.112944(15) 0.024 1 4
C(33) 0.448201(19) 0.019734(18) 0.142440(14) 0.021 1 4
C(34) 0.401836(16) 0.085378(15) 0.188427(12) 0.017 1 4
B(1) 0.255095(14) 0.166464(13) 0.257480(11) 0.015 1 4
H(3) 0.103986 0.646701 0.481318 0.0449(19) 1 4
H(5) 0.169695 0.499276 0.272585 0.0539(19) 1 4
H(8A) 0.227297 0.865136 0.441783 0.042(3) 1 4
H(8B) 0.304436 0.792206 0.501874 0.031(3) 1 4
H(8C) 0.178676 0.7985 0.514619 0.035(3) 1 4
H(9A) 0.09609 0.437714 0.439088 0.053(3) 1 4
H(9B) 0.039244 0.445782 0.345608 0.067(3) 1 4
H(9C) -0.003792 0.515143 0.419131 0.052(3) 1 4
H(10A) 0.379214 0.608497 0.237603 0.069(4) 1 4
H(10B) 0.300004 0.695425 0.19503 0.057(3) 1 4
H(10C) 0.270189 0.574283 0.184287 0.058(3) 1 4



#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#

loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
S(1) 5.54(3) 0 -0.021(6) 0.008(6) 0.039(12) 0.083(10) 0.000(7) -0.001(7)
0.042(6) 0.027(6) -0.005(8) -0.017(6) -0.001(6) -0.048(6) -0.043(6) 0.039(5)
-0.014(5) 0.022(8) 0.011(7) -0.013(7) 0.006(7) -0.023(7) 0.007(6) -0.004(6)
0.016(6) 0.002(6) 1.019(2) 1.019(2) 1.018533 1.018533 1.018533 1.018533 4
3.8512666666667 4 3.8512666666667 4 3.8512666666667 4 3.8512666666667 4
3.8512666666667
F(1) 7.136(8) 0 -0.021(8) 0.022(6) -0.008(7) -0.076(9) -0.012(9) 0.002(7)
-0.025(8) 0.007(8) 0.025(5) 0.008(4) -0.007(4) 0.022(4) -0.005(4) -0.007(4)
-0.003(4) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(2) 7.151(8) 0 -0.040(10) -0.039(9) -0.008(8) -0.049(10) -0.014(10) -0.007(9)
-0.056(12) -0.007(11) 0.043(5) -0.008(5) 0.033(5) 0.027(5) -0.030(5) 0.009(5)
0.001(5) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(3) 7.106(8) 0 -0.060(8) -0.062(9) 0.014(7) -0.090(9) -0.019(8) 0.005(9)
-0.072(11) 0.008(11) -0.021(5) 0.022(4) 0.020(5) -0.044(5) -0.026(5) 0.059(5)
-0.024(5) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(4) 7.118(8) 0 -0.086(7) -0.024(8) 0.065(8) -0.093(10) -0.004(9) -0.010(9)
-0.022(9) -0.002(9) 0.013(5) -0.001(4) -0.037(5) 0.017(4) 0.059(4) 0.061(4)
-0.033(4) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(5) 7.144(7) 0 -0.008(7) -0.010(6) 0.021(6) -0.053(8) 0.013(7) -0.019(7)
-0.011(7) -0.002(7) 0.028(4) -0.001(4) 0.004(4) 0.023(4) 0.006(4) 0.002(4)
0.005(4) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(6) 7.139(7) 0 0.009(7) 0.005(6) -0.016(6) -0.073(8) -0.003(8) 0.005(7)
-0.029(8) -0.004(8) 0.017(4) -0.009(4) -0.006(4) 0.022(4) 0.003(4) 0.003(4)
0.001(4) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(7) 7.138(7) 0 0.051(8) -0.021(7) 0.027(7) -0.085(9) -0.021(9) 0.001(8)
-0.026(10) -0.015(10) 0.026(5) -0.012(5) 0.018(4) 0.030(5) 0.012(4) 0.011(5)
0.020(5) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(8) 7.150(7) 0 0.005(8) -0.025(8) 0.028(6) -0.048(8) 0.013(8) -0.014(8)
-0.040(10) 0.000(10) -0.007(5) -0.001(4) 0.000(4) -0.023(4) 0.007(4) -0.041(5)
0.000(5) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(9) 7.130(8) 0 -0.053(8) -0.019(7) 0.034(7) -0.059(8) -0.001(8) 0.002(8)
-0.012(9) 0.015(9) 0.019(5) 0.019(4) 0.021(4) 0.027(4) -0.005(4) 0.000(5)
-0.010(5) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(10) 7.180(7) 0 -0.041(7) 0.006(6) 0.012(6) -0.081(8) 0.013(8) -0.006(6)
-0.026(7) 0.019(7) 0.027(4) 0.005(4) 0.004(4) 0.024(4) 0.002(4) 0.001(4)
-0.001(4) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(11) 7.161(7) 0 0.050(6) -0.011(6) -0.003(6) -0.067(8) -0.014(7) -0.003(7)
-0.006(7) -0.022(7) 0.050(4) -0.012(4) -0.007(4) -0.005(4) 0.001(4) 0.009(4)
-0.010(4) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(12) 7.151(8) 0 0.037(9) -0.006(8) 0.102(8) -0.052(10) 0.001(10) 0.030(9)
0.010(10) -0.013(10) 0.015(5) -0.044(5) 0.036(5) 0.032(5) 0.005(5) -0.004(5)
-0.009(5) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(13) 7.095(8) 0 0.050(9) 0.113(10) 0.100(8) -0.143(11) 0.004(10) 0.012(10)
-0.027(12) -0.014(12) -0.056(5) -0.030(5) -0.002(5) -0.022(5) -0.038(5)
0.009(5) 0.001(5) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485
1.003485 1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(14) 7.128(8) 0 -0.023(8) 0.113(9) 0.007(7) -0.087(10) 0.009(9) -0.028(10)
-0.011(11) -0.002(11) 0.055(5) 0.011(5) -0.055(5) 0.007(5) -0.005(5) -0.021(5)
0.009(5) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(15) 7.183(7) 0 0.034(7) 0.013(7) -0.038(7) -0.070(9) 0.011(8) 0.003(8)
0.018(8) -0.007(8) 0.026(4) -0.004(4) 0.014(4) 0.017(4) 0.001(4) 0.003(4)
-0.007(4) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(16) 7.154(7) 0 -0.038(7) 0.017(6) 0.027(7) -0.096(8) 0.012(8) 0.002(7)
-0.007(7) -0.008(7) 0.034(4) 0.000(4) 0.008(4) 0.012(4) -0.016(4) 0.008(4)
0.002(4) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(17) 7.138(8) 0 -0.118(9) 0.013(8) 0.028(7) -0.095(9) 0.025(9) 0.001(9)
0.018(11) 0.003(11) -0.025(5) 0.003(5) 0.009(5) 0.002(5) -0.056(5) 0.066(5)
-0.023(5) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(18) 7.149(8) 0 0.087(11) 0.048(10) 0.026(8) -0.067(10) 0.002(11) -0.006(10)
-0.026(14) -0.011(14) -0.009(6) -0.036(5) -0.036(5) 0.063(5) 0.026(6) 0.180(6)
-0.006(6) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(19) 7.139(8) 0 0.005(9) -0.024(8) 0.029(8) -0.103(10) 0.000(10) -0.017(9)
-0.008(10) 0.047(10) 0.004(5) -0.028(5) 0.017(5) 0.035(5) 0.044(5) 0.050(5)
-0.012(5) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
F(20) 7.184(7) 0 0.046(6) -0.013(6) 0.012(6) -0.058(8) -0.010(7) -0.013(7)
-0.010(7) 0.004(7) 0.043(4) -0.007(4) -0.016(4) 0.000(4) -0.006(4) 0.016(4)
0.010(4) 0 0 0 0 0 0 0 0 0 1.0014(4) 1.003(10) 1.003485 1.003485 1.003485
1.003485 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3
5.1078857142857 4 5.1078857142857
C(1) 3.969(19) 0 -0.009(6) 0.024(10) 0.010(8) 0.086(8) -0.004(6) 0.006(8)
-0.097(7) 0.011(7) -0.020(8) 0.006(6) 0.206(8) -0.034(7) 0.002(7) 0.025(6)
0.072(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(2) 3.762(17) 0 0.014(6) 0.058(8) 0.011(9) 0.142(9) -0.004(7) -0.001(8)
-0.147(7) 0.020(7) 0.159(8) 0.014(7) -0.014(9) 0.201(7) -0.007(7) 0.003(6)
0.003(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(3) 3.872(19) 0 0.012(6) 0.097(10) -0.040(9) 0.065(9) 0.016(7) -0.002(10)
-0.132(8) 0.022(7) 0.140(8) 0.025(7) -0.011(8) 0.138(8) 0.001(7) -0.021(6)
0.006(7) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(4) 3.785(19) 0 -0.006(7) 0.146(9) 0.033(11) 0.167(10) 0.037(8) -0.023(10)
-0.207(7) 0.006(7) 0.210(9) 0.060(8) 0.053(10) 0.197(8) 0.044(8) 0.019(6)
0.008(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(5) 3.856(19) 0 0.010(6) 0.101(10) 0.056(10) 0.132(10) 0.015(7) -0.028(10)
-0.123(8) -0.024(7) 0.183(9) 0.046(7) -0.049(9) 0.140(8) -0.026(7) -0.008(7)
0.030(7) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(6) 3.622(18) 0 -0.004(6) 0.057(10) 0.035(8) 0.076(8) -0.020(6) -0.069(9)
-0.205(8) -0.013(7) 0.164(8) -0.010(6) 0.027(9) 0.126(7) 0.009(7) -0.037(7)
0.039(7) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(7) 4.12(4) 0 -0.011(6) 0.006(7) -0.070(12) 0.423(17) -0.007(7) -0.010(7)
0.005(6) 0.016(6) 0.055(10) 0.009(8) 0.004(8) 0.026(6) -0.024(7) 0.006(6)
0.001(5) 0 0 0 0 0 0 0 0 0 1.003(4) 0.98(2) 0.977265 0.977265 0.977265 0.977265
2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(8) 4.81(6) 0 0.035(19) -0.01(2) -0.113(12) -0.065(11) -0.037(11) 0.018(11)
0.007(13) -0.016(12) 0.443(14) 0.017(9) -0.010(10) 0.028(10) -0.054(10)
0.023(9) -0.168(10) 0 0 0 0 0 0 0 0 0 0.924(3) 0.803(7) 0.802803 0.802803
0.802803 0.802803 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(9) 4.61(6) 0 -0.04(2) -0.10(3) -0.015(14) 0.011(12) -0.027(12) 0.034(13)
0.001(15) 0.021(15) 0.409(14) -0.058(10) 0.138(11) 0.028(11) -0.143(11)
0.058(12) -0.108(10) 0 0 0 0 0 0 0 0 0 0.924(3) 0.803(7) 0.802803 0.802803
0.802803 0.802803 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(10) 4.40(6) 0 0.02(2) 0.07(2) -0.047(14) 0.061(12) 0.042(12) -0.093(11)
0.012(11) 0.027(13) 0.539(15) -0.018(10) -0.017(10) -0.002(10) -0.048(10)
0.053(10) 0.070(10) 0 0 0 0 0 0 0 0 0 0.924(3) 0.803(7) 0.802803 0.802803
0.802803 0.802803 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(11) 3.963(14) 0 -0.012(6) -0.035(7) -0.021(7) 0.082(7) 0.003(6) 0.028(6)
-0.155(6) 0.006(6) 0.142(6) -0.001(6) -0.014(6) 0.096(6) 0.002(6) 0.005(6)
0.003(5) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(12) 3.917(14) 0 0.016(6) 0.121(6) 0.049(7) 0.106(7) 0.013(6) -0.109(7)
-0.096(6) 0.008(6) 0.209(7) 0.006(6) 0.034(7) 0.190(6) -0.005(6) 0.000(6)
0.072(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(13) 3.878(14) 0 0.010(6) 0.116(7) 0.022(8) 0.113(8) 0.005(7) -0.068(8)
-0.082(7) -0.004(6) 0.189(8) 0.009(7) 0.001(8) 0.163(7) 0.006(6) 0.009(6)
0.050(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(14) 3.972(15) 0 -0.005(6) 0.099(7) 0.050(8) 0.126(8) -0.015(7) -0.091(8)
-0.099(7) -0.021(6) 0.238(8) 0.030(7) -0.012(8) 0.231(7) -0.009(7) 0.013(6)
0.050(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(15) 3.894(14) 0 0.006(6) 0.104(7) 0.069(7) 0.108(7) 0.006(6) -0.084(7)
-0.064(7) -0.020(6) 0.200(7) -0.017(6) -0.036(7) 0.182(7) -0.013(6) -0.013(6)
0.053(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(16) 3.975(14) 0 0.007(6) 0.112(7) 0.105(7) 0.140(7) -0.006(6) -0.066(7)
-0.064(6) 0.001(6) 0.206(7) 0.006(6) 0.020(7) 0.194(6) -0.004(6) 0.003(6)
0.058(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(17) 3.966(15) 0 0.010(5) -0.036(6) -0.036(6) 0.068(6) -0.003(5) 0.037(6)
-0.140(6) 0.002(5) 0.146(6) -0.006(6) -0.017(6) 0.108(6) 0.001(5) -0.012(5)
0.003(5) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(18) 3.912(13) 0 -0.014(5) 0.135(6) 0.043(6) 0.094(7) 0.000(6) -0.098(6)
-0.091(6) 0.013(5) 0.211(7) 0.016(6) 0.023(6) 0.207(6) -0.004(6) -0.012(5)
0.058(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(19) 3.917(14) 0 0.004(6) 0.120(6) 0.019(7) 0.078(7) 0.004(6) -0.093(7)
-0.078(6) -0.017(6) 0.190(7) -0.011(6) -0.006(7) 0.190(7) -0.006(6) 0.001(6)
0.054(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(20) 3.980(14) 0 -0.019(6) 0.112(7) 0.069(7) 0.100(7) -0.003(6) -0.089(7)
-0.101(6) -0.008(6) 0.241(7) -0.007(6) -0.007(7) 0.226(7) 0.002(6) -0.001(6)
0.040(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(21) 3.916(14) 0 -0.026(6) 0.082(7) 0.072(7) 0.126(7) -0.006(6) -0.080(7)
-0.060(6) 0.008(6) 0.206(7) 0.004(6) -0.033(7) 0.190(6) -0.008(6) 0.006(6)
0.045(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(22) 3.914(14) 0 -0.008(6) 0.089(6) 0.105(6) 0.154(6) 0.003(6) -0.062(6)
-0.064(6) 0.003(6) 0.200(7) 0.012(6) 0.015(6) 0.188(6) 0.005(6) -0.003(5)
0.053(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(23) 3.935(15) 0 -0.003(5) -0.040(7) -0.039(7) 0.070(7) -0.003(6) 0.004(6)
-0.133(6) -0.011(5) 0.133(7) -0.007(6) -0.014(7) 0.100(6) 0.017(6) -0.006(5)
0.005(5) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(24) 3.951(14) 0 -0.002(6) 0.159(6) 0.028(7) 0.080(7) 0.002(6) -0.127(7)
-0.088(6) 0.015(5) 0.215(7) 0.005(6) 0.025(7) 0.189(6) -0.008(6) 0.012(5)
0.037(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(25) 3.865(14) 0 -0.025(6) 0.119(7) 0.058(8) 0.099(8) 0.017(6) -0.075(8)
-0.072(7) 0.007(6) 0.197(8) -0.003(6) -0.012(8) 0.172(7) -0.008(6) -0.021(6)
0.037(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(26) 4.006(15) 0 -0.016(6) 0.084(7) 0.106(8) 0.130(8) 0.000(7) -0.083(8)
-0.076(7) 0.005(6) 0.252(8) 0.019(7) -0.023(8) 0.218(7) 0.019(7) 0.002(6)
0.061(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(27) 3.851(14) 0 0.005(6) 0.052(8) 0.115(8) 0.098(8) 0.002(6) -0.082(8)
-0.055(7) -0.022(6) 0.202(8) 0.006(6) -0.039(8) 0.169(7) 0.013(7) 0.011(6)
0.044(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(28) 3.874(14) 0 -0.031(6) 0.077(7) 0.082(7) 0.132(7) -0.005(6) -0.044(7)
-0.078(6) 0.009(6) 0.209(7) 0.010(6) 0.004(7) 0.195(7) -0.011(6) 0.004(6)
0.058(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(29) 3.984(15) 0 0.022(5) -0.006(7) -0.009(6) 0.083(6) -0.007(5) 0.037(6)
-0.133(6) -0.004(5) 0.152(6) -0.005(6) -0.042(6) 0.113(6) -0.004(6) -0.005(5)
-0.007(5) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(30) 3.892(13) 0 0.005(5) 0.139(6) 0.045(7) 0.079(7) 0.010(6) -0.098(6)
-0.081(6) -0.011(6) 0.204(7) -0.001(6) 0.016(7) 0.165(6) 0.021(6) -0.001(6)
0.067(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(31) 3.925(15) 0 0.019(6) 0.106(6) 0.042(8) 0.098(8) 0.002(7) -0.080(7)
-0.081(6) -0.009(6) 0.235(8) 0.054(7) -0.003(7) 0.205(7) 0.017(6) -0.010(6)
0.066(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(32) 3.952(15) 0 -0.002(6) 0.090(7) 0.060(8) 0.107(8) 0.021(7) -0.089(8)
-0.067(7) -0.026(6) 0.224(8) 0.035(7) -0.022(8) 0.190(7) -0.025(7) -0.010(6)
0.058(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(33) 3.888(14) 0 -0.014(6) 0.099(7) 0.080(7) 0.113(7) 0.012(6) -0.078(7)
-0.058(7) -0.006(6) 0.217(7) 0.002(6) -0.018(7) 0.209(7) 0.004(6) -0.019(6)
0.060(6) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(34) 3.965(14) 0 0.012(5) 0.116(6) 0.111(7) 0.131(7) 0.001(6) -0.063(7)
-0.044(6) 0.000(5) 0.206(7) -0.008(6) 0.013(7) 0.186(6) 0.003(6) -0.002(6)
0.057(5) 0 0 0 0 0 0 0 0 0 1.0227(8) 1.012(3) 1.012096 1.012096 1.012096
1.012096 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
B(1) 2.85(4) 0 -0.008(7) 0.003(7) 0.001(7) -0.009(7) -0.028(7) -0.022(7)
0.005(7) -0.008(7) 0.247(14) 0.015(8) 0.041(8) 0.012(8) 0.022(8) 0.036(8)
-0.209(12) 0 0 0 0 0 0 0 0 0 1.023(5) 1.00(2) 1.003798 1.003798 1.003798
1.003798 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4 2.5246
H(3) 1.041(19) 0 0 0 0.191(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1 0 2 1 2 2 2 3 2 4 2
H(5) 1.170(19) 0 0 0 0.248(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1 0 2 1 2 2 2 3 2 4 2
H(8A) 0.78(3) 0 0 0 0.101(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1 0 2 1 2 2 2 3 2 4 2
H(8B) 0.71(3) 0 0 0 0.053(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1 0 2 1 2 2 2 3 2 4 2
H(8C) 0.75(3) 0 0 0 0.109(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1 0 2 1 2 2 2 3 2 4 2
H(9A) 0.82(4) 0 0 0 0.116(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1 0 2 1 2 2 2 3 2 4 2
H(9B) 1.00(4) 0 0 0 0.137(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1 0 2 1 2 2 2 3 2 4 2
H(9C) 0.80(4) 0 0 0 0.092(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1 0 2 1 2 2 2 3 2 4 2
H(10A) 0.86(4) 0 0 0 0.203(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1 0 2 1 2 2 2 3 2 4 2
H(10B) 0.83(4) 0 0 0 0.136(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1 0 2 1 2 2 2 3 2 4 2
H(10C) 0.90(3) 0 0 0 0.220(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1 0 2 1 2 2 2 3 2 4 2

loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
S(1) C(7) Z S(1) C(8) Y
F(1) C(12) Z F(1) C(13) Y
F(2) C(13) Z F(2) C(14) Y
F(3) C(14) Z F(3) C(15) Y
F(4) C(15) Z F(4) C(16) Y
F(5) C(16) Z F(5) C(11) Y
F(6) C(18) Z F(6) C(19) Y
F(7) C(19) Z F(7) C(20) Y
F(8) C(20) Z F(8) C(21) Y
F(9) C(21) Z F(9) C(20) Y
F(10) C(22) Z F(10) C(17) Y
F(11) C(24) Z F(11) C(25) Y
F(12) C(25) Z F(12) C(26) Y
F(13) C(26) Z F(13) C(27) Y
F(14) C(27) Z F(14) C(28) Y
F(15) C(28) Z F(15) C(23) Y
F(16) C(30) Z F(16) C(31) Y
F(17) C(31) Z F(17) C(32) Y
F(18) C(32) Z F(18) C(33) Y
F(19) C(33) Z F(19) C(34) Y
F(20) C(34) Z F(20) C(29) Y
C(1) C(10) Z C(1) C(2) Y
C(2) C(3) Z C(2) C(1) Y
C(3) C(4) Z C(3) C(2) Y
C(4) C(5) Z C(4) C(3) Y
C(5) C(6) Z C(5) C(4) Y
C(6) C(1) Z C(6) C(5) Y
C(7) C(1) Z C(7) C(8) Y
C(8) C(2) Z C(8) C(3) Y
C(9) C(4) Z C(9) C(5) Y
C(10) C(6) Z C(10) C(1) Y
C(11) C(12) Z C(11) C(16) Y
C(12) C(13) Z C(12) C(11) Y
C(13) C(14) Z C(13) C(12) Y
C(14) C(15) Z C(14) C(13) Y
C(15) C(16) Z C(15) C(14) Y
C(16) C(11) Z C(16) C(15) Y
C(17) C(18) Z C(17) C(22) Y
C(18) C(19) Z C(18) C(17) Y
C(19) C(20) Z C(19) C(18) Y
C(20) C(21) Z C(20) C(19) Y
C(21) C(22) Z C(21) C(20) Y
C(22) C(17) Z C(22) C(21) Y
C(23) C(24) Z C(23) C(28) Y
C(24) C(25) Z C(24) C(23) Y
C(25) C(26) Z C(25) C(24) Y
C(26) C(27) Z C(26) C(25) Y
C(27) C(28) Z C(27) C(26) Y
C(28) C(23) Z C(28) C(27) Y
C(29) C(30) Z C(29) C(34) Y
C(30) C(31) Z C(30) C(29) Y
C(31) C(32) Z C(31) C(30) Y
C(32) C(33) Z C(32) C(31) Y
C(33) C(34) Z C(33) C(32) Y
C(34) C(29) Z C(34) C(33) Y
B(1) C(11) Z B(1) C(17) Y
H(3) C(3) Z H(3) C(4) Y
H(5) C(5) Z H(5) C(6) Y
H(8A) C(8) Z H(8A) H(8C) Y
H(8B) C(8) Z H(8B) H(8A) Y
H(8C) C(8) Z H(8C) H(8B) Y
H(9A) C(9) Z H(9A) H(9C) Y
H(9B) C(9) Z H(9B) H(9A) Y
H(9C) C(9) Z H(9C) H(9B) Y
H(10A) C(10) Z H(10A) H(10C) Y
H(10B) C(10) Z H(10B) H(10A) Y
H(10C) C(10) Z H(10C) H(10B) Y


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(7) 1.5047(3) 1_555 1_555 yes
F(1) C(12) 1.3480(4) 1_555 1_555 yes
F(2) C(13) 1.3382(4) 1_555 1_555 yes
F(3) C(14) 1.3359(4) 1_555 1_555 yes
F(4) C(15) 1.3450(4) 1_555 1_555 yes
F(5) C(16) 1.3525(4) 1_555 1_555 yes
F(6) C(18) 1.3458(3) 1_555 1_555 yes
F(7) C(19) 1.3409(4) 1_555 1_555 yes
F(8) C(20) 1.3385(4) 1_555 1_555 yes
F(9) C(21) 1.3423(4) 1_555 1_555 yes
F(10) C(22) 1.3500(3) 1_555 1_555 yes
F(11) C(24) 1.3508(3) 1_555 1_555 yes
F(12) C(25) 1.3430(5) 1_555 1_555 yes
F(13) C(26) 1.3442(5) 1_555 1_555 yes
F(14) C(27) 1.3407(4) 1_555 1_555 yes
F(15) C(28) 1.3461(4) 1_555 1_555 yes
F(16) C(30) 1.3447(4) 1_555 1_555 yes
F(17) C(31) 1.3418(4) 1_555 1_555 yes
F(18) C(32) 1.3368(4) 1_555 1_555 yes
F(19) C(33) 1.3394(4) 1_555 1_555 yes
F(20) C(34) 1.3500(3) 1_555 1_555 yes
C(1) C(2) 1.4290(4) 1_555 1_555 yes
C(1) C(6) 1.4292(3) 1_555 1_555 yes
C(1) C(7) 1.3774(4) 1_555 1_555 yes
C(2) C(3) 1.3869(4) 1_555 1_555 yes
C(2) C(8) 1.4983(3) 1_555 1_555 yes
C(3) C(4) 1.4077(4) 1_555 1_555 yes
C(3) H(3) 1.083 1_555 1_555 yes
C(4) C(5) 1.4039(5) 1_555 1_555 yes
C(4) C(9) 1.4971(4) 1_555 1_555 yes
C(5) C(6) 1.3850(5) 1_555 1_555 yes
C(5) H(5) 1.083 1_555 1_555 yes
C(6) C(10) 1.4966(4) 1_555 1_555 yes
C(8) H(8A) 1.059 1_555 1_555 yes
C(8) H(8B) 1.059 1_555 1_555 yes
C(8) H(8C) 1.059 1_555 1_555 yes
C(9) H(9A) 1.059 1_555 1_555 yes
C(9) H(9B) 1.059 1_555 1_555 yes
C(9) H(9C) 1.059 1_555 1_555 yes
C(10) H(10A) 1.059 1_555 1_555 yes
C(10) H(10B) 1.059 1_555 1_555 yes
C(10) H(10C) 1.059 1_555 1_555 yes
C(11) C(12) 1.3989(3) 1_555 1_555 yes
C(11) C(16) 1.3938(3) 1_555 1_555 yes
C(12) C(13) 1.3886(3) 1_555 1_555 yes
C(13) C(14) 1.3890(4) 1_555 1_555 yes
C(14) C(15) 1.3847(4) 1_555 1_555 yes
C(15) C(16) 1.3937(3) 1_555 1_555 yes
C(17) C(18) 1.3988(3) 1_555 1_555 yes
C(17) C(22) 1.3929(3) 1_555 1_555 yes
C(18) C(19) 1.3875(3) 1_555 1_555 yes
C(19) C(20) 1.3872(3) 1_555 1_555 yes
C(20) C(21) 1.3831(3) 1_555 1_555 yes
C(21) C(22) 1.3934(3) 1_555 1_555 yes
C(23) C(24) 1.3967(3) 1_555 1_555 yes
C(23) C(28) 1.3952(3) 1_555 1_555 yes
C(24) C(25) 1.3873(3) 1_555 1_555 yes
C(25) C(26) 1.3859(4) 1_555 1_555 yes
C(26) C(27) 1.3857(4) 1_555 1_555 yes
C(27) C(28) 1.3939(3) 1_555 1_555 yes
C(29) C(30) 1.3949(3) 1_555 1_555 yes
C(29) C(34) 1.3985(3) 1_555 1_555 yes
C(30) C(31) 1.3922(3) 1_555 1_555 yes
C(31) C(32) 1.3837(4) 1_555 1_555 yes
C(32) C(33) 1.3891(3) 1_555 1_555 yes
C(33) C(34) 1.3879(3) 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(2) C(1) C(6) 122.68(3) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 118.95(2) 1_555 1_555 1_555 yes
C(6) C(1) C(7) 118.38(3) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 116.86(3) 1_555 1_555 1_555 yes
C(1) C(2) C(8) 120.74(3) 1_555 1_555 1_555 yes
C(3) C(2) C(8) 122.39(3) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 121.85(3) 1_555 1_555 1_555 yes
C(2) C(3) H(3) 119.13 1_555 1_555 1_555 yes
C(4) C(3) H(3) 119.02 1_555 1_555 1_555 yes
C(3) C(4) C(5) 119.72(3) 1_555 1_555 1_555 yes
C(3) C(4) C(9) 119.91(4) 1_555 1_555 1_555 yes
C(5) C(4) C(9) 120.36(3) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 121.58(3) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 119.21 1_555 1_555 1_555 yes
C(6) C(5) H(5) 119.22 1_555 1_555 1_555 yes
C(1) C(6) C(5) 117.30(3) 1_555 1_555 1_555 yes
C(1) C(6) C(10) 121.19(3) 1_555 1_555 1_555 yes
C(5) C(6) C(10) 121.52(3) 1_555 1_555 1_555 yes
S(1) C(7) C(1) 179.91(2) 1_555 1_555 1_555 yes
C(2) C(8) H(8A) 109.55 1_555 1_555 1_555 yes
C(2) C(8) H(8B) 109.41 1_555 1_555 1_555 yes
C(2) C(8) H(8C) 109.54 1_555 1_555 1_555 yes
H(8A) C(8) H(8B) 109.36 1_555 1_555 1_555 yes
H(8A) C(8) H(8C) 109.56 1_555 1_555 1_555 yes
H(8B) C(8) H(8C) 109.39 1_555 1_555 1_555 yes
C(4) C(9) H(9A) 109.57 1_555 1_555 1_555 yes
C(4) C(9) H(9B) 109.36 1_555 1_555 1_555 yes
C(4) C(9) H(9C) 109.57 1_555 1_555 1_555 yes
H(9A) C(9) H(9B) 109.36 1_555 1_555 1_555 yes
H(9A) C(9) H(9C) 109.60 1_555 1_555 1_555 yes
H(9B) C(9) H(9C) 109.38 1_555 1_555 1_555 yes
C(6) C(10) H(10A) 109.48 1_555 1_555 1_555 yes
C(6) C(10) H(10B) 109.41 1_555 1_555 1_555 yes
C(6) C(10) H(10C) 109.52 1_555 1_555 1_555 yes
H(10A) C(10) H(10B) 109.41 1_555 1_555 1_555 yes
H(10A) C(10) H(10C) 109.60 1_555 1_555 1_555 yes
H(10B) C(10) H(10C) 109.41 1_555 1_555 1_555 yes
C(12) C(11) C(16) 113.684(19) 1_555 1_555 1_555 yes
F(1) C(12) C(11) 119.50(2) 1_555 1_555 1_555 yes
F(1) C(12) C(13) 115.90(2) 1_555 1_555 1_555 yes
C(11) C(12) C(13) 124.60(2) 1_555 1_555 1_555 yes
F(2) C(13) C(12) 120.99(3) 1_555 1_555 1_555 yes
F(2) C(13) C(14) 119.83(3) 1_555 1_555 1_555 yes
C(12) C(13) C(14) 119.15(2) 1_555 1_555 1_555 yes
F(3) C(14) C(13) 121.03(3) 1_555 1_555 1_555 yes
F(3) C(14) C(15) 120.18(3) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 118.77(2) 1_555 1_555 1_555 yes
F(4) C(15) C(14) 119.51(3) 1_555 1_555 1_555 yes
F(4) C(15) C(16) 120.44(3) 1_555 1_555 1_555 yes
C(14) C(15) C(16) 120.02(2) 1_555 1_555 1_555 yes
F(5) C(16) C(11) 121.35(2) 1_555 1_555 1_555 yes
F(5) C(16) C(15) 114.93(2) 1_555 1_555 1_555 yes
C(11) C(16) C(15) 123.71(2) 1_555 1_555 1_555 yes
C(18) C(17) C(22) 113.497(17) 1_555 1_555 1_555 yes
F(6) C(18) C(17) 119.29(2) 1_555 1_555 1_555 yes
F(6) C(18) C(19) 116.00(2) 1_555 1_555 1_555 yes
C(17) C(18) C(19) 124.705(19) 1_555 1_555 1_555 yes
F(7) C(19) C(18) 121.04(3) 1_555 1_555 1_555 yes
F(7) C(19) C(20) 119.91(2) 1_555 1_555 1_555 yes
C(18) C(19) C(20) 119.05(2) 1_555 1_555 1_555 yes
F(8) C(20) C(19) 120.69(3) 1_555 1_555 1_555 yes
F(8) C(20) C(21) 120.26(3) 1_555 1_555 1_555 yes
C(19) C(20) C(21) 119.040(19) 1_555 1_555 1_555 yes
F(9) C(21) C(20) 119.48(2) 1_555 1_555 1_555 yes
F(9) C(21) C(22) 120.79(3) 1_555 1_555 1_555 yes
C(20) C(21) C(22) 119.734(19) 1_555 1_555 1_555 yes
F(10) C(22) C(17) 121.26(2) 1_555 1_555 1_555 yes
F(10) C(22) C(21) 114.76(2) 1_555 1_555 1_555 yes
C(17) C(22) C(21) 123.972(19) 1_555 1_555 1_555 yes
C(24) C(23) C(28) 113.86(2) 1_555 1_555 1_555 yes
F(11) C(24) C(23) 119.36(2) 1_555 1_555 1_555 yes
F(11) C(24) C(25) 115.98(2) 1_555 1_555 1_555 yes
C(23) C(24) C(25) 124.66(2) 1_555 1_555 1_555 yes
F(12) C(25) C(24) 121.39(3) 1_555 1_555 1_555 yes
F(12) C(25) C(26) 119.59(3) 1_555 1_555 1_555 yes
C(24) C(25) C(26) 119.02(2) 1_555 1_555 1_555 yes
F(13) C(26) C(25) 120.02(3) 1_555 1_555 1_555 yes
F(13) C(26) C(27) 120.95(3) 1_555 1_555 1_555 yes
C(25) C(26) C(27) 119.03(2) 1_555 1_555 1_555 yes
F(14) C(27) C(26) 119.54(3) 1_555 1_555 1_555 yes
F(14) C(27) C(28) 120.55(3) 1_555 1_555 1_555 yes
C(26) C(27) C(28) 119.91(2) 1_555 1_555 1_555 yes
F(15) C(28) C(23) 121.50(2) 1_555 1_555 1_555 yes
F(15) C(28) C(27) 115.03(2) 1_555 1_555 1_555 yes
C(23) C(28) C(27) 123.48(2) 1_555 1_555 1_555 yes
C(30) C(29) C(34) 113.633(19) 1_555 1_555 1_555 yes
F(16) C(30) C(29) 121.73(2) 1_555 1_555 1_555 yes
F(16) C(30) C(31) 114.77(2) 1_555 1_555 1_555 yes
C(29) C(30) C(31) 123.50(2) 1_555 1_555 1_555 yes
F(17) C(31) C(30) 120.19(3) 1_555 1_555 1_555 yes
F(17) C(31) C(32) 119.58(3) 1_555 1_555 1_555 yes
C(30) C(31) C(32) 120.23(2) 1_555 1_555 1_555 yes
F(18) C(32) C(31) 120.08(3) 1_555 1_555 1_555 yes
F(18) C(32) C(33) 121.05(4) 1_555 1_555 1_555 yes
C(31) C(32) C(33) 118.87(2) 1_555 1_555 1_555 yes
F(19) C(33) C(32) 120.03(3) 1_555 1_555 1_555 yes
F(19) C(33) C(34) 121.10(3) 1_555 1_555 1_555 yes
C(32) C(33) C(34) 118.85(2) 1_555 1_555 1_555 yes
F(20) C(34) C(29) 119.17(2) 1_555 1_555 1_555 yes
F(20) C(34) C(33) 115.94(2) 1_555 1_555 1_555 yes
C(29) C(34) C(33) 124.89(2) 1_555 1_555 1_555 yes

######### End of CIF ################################
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-Dichlorobenzene/Hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
