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

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

data_sad
_database_code_depnum_ccdc_archive 'CCDC 1999620'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;

_audit_creation_date             2017-09-11T14:17:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '2(C16 H36 N), F10 O Ta2'
_chemical_formula_sum            'C32 H72 F10 N2 O Ta2'
_chemical_formula_weight         1052.81

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.230(2)
_cell_length_b                   14.2060(10)
_cell_length_c                   18.083(2)
_cell_angle_alpha                90
_cell_angle_beta                 124.970(4)
_cell_angle_gamma                90
_cell_volume                     4469.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5050
_cell_measurement_theta_min      3.279
_cell_measurement_theta_max      30.035

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.198
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             2088

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

_exptl_absorpt_coefficient_mu    4.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_T_max  0.375

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_number            36887
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.279
_diffrn_reflns_theta_max         30.035
_diffrn_reflns_theta_full        30
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_reflns_Friedel_coverage         0
_reflns_number_total             6425
_reflns_number_gt                3880
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0116P)²+21.4391P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6425
_refine_ls_number_parameters     221
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.076
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.662
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.106

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

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 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.1891(5) 0.3217(5) 0.0830(5) 0.095(2) Uani 1 1 d . . . . .
H1A H 0.187671 0.333492 0.02927 0.114 Uiso 1 1 calc R U . . .
H1B H 0.232978 0.281477 0.122167 0.114 Uiso 1 1 calc R U . . .
C2 C 0.1177(6) 0.2684(7) 0.0555(6) 0.126(3) Uani 1 1 d . . . . .
H2A H 0.072502 0.306266 0.014823 0.151 Uiso 1 1 calc R U . . .
H2B H 0.118194 0.253658 0.10827 0.151 Uiso 1 1 calc R U . . .
C3 C 0.1155(9) 0.1768(9) 0.0081(10) 0.195(6) Uani 1 1 d . . . . .
H3A H 0.116858 0.193018 -0.043043 0.234 Uiso 1 1 calc R U . . .
H3B H 0.161156 0.14024 0.049736 0.234 Uiso 1 1 calc R U . . .
C4 C 0.0490(13) 0.1196(12) -0.0229(12) 0.320(14) Uani 1 1 d . . . . .
H4A H 0.046134 0.104866 0.026849 0.48 Uiso 1 1 calc R U . . .
H4B H 0.05284 0.062373 -0.048387 0.48 Uiso 1 1 calc R U . . .
H4C H 0.003628 0.153226 -0.068086 0.48 Uiso 1 1 calc R U . . .
C5 C 0.2019(5) 0.4031(6) 0.2137(5) 0.097(2) Uani 1 1 d . . . . .
H5A H 0.150872 0.382927 0.194284 0.116 Uiso 1 1 calc R U . . .
H5B H 0.211087 0.46409 0.242327 0.116 Uiso 1 1 calc R U . . .
C6 C 0.2598(6) 0.3339(7) 0.2837(6) 0.133(4) Uani 1 1 d . . . . .
H6A H 0.311234 0.352513 0.303554 0.16 Uiso 1 1 calc R U . . .
H6B H 0.249866 0.271674 0.257176 0.16 Uiso 1 1 calc R U . . .
C7 C 0.2547(10) 0.3311(12) 0.3657(9) 0.199(7) Uani 1 1 d . . . . .
H7A H 0.201009 0.337648 0.343052 0.239 Uiso 1 1 calc R U . . .
H7B H 0.271021 0.269037 0.392642 0.239 Uiso 1 1 calc R U . . .
C8 C 0.2921(12) 0.3905(17) 0.4270(12) 0.289(12) Uani 1 1 d . . . . .
H8A H 0.346131 0.379981 0.456068 0.433 Uiso 1 1 calc R U . . .
H8B H 0.280043 0.384468 0.470427 0.433 Uiso 1 1 calc R U . . .
H8C H 0.279001 0.452631 0.401554 0.433 Uiso 1 1 calc R U . . .
C9 C 0.1398(4) 0.4861(5) 0.0740(6) 0.095(2) Uani 1 1 d . . . . .
H9A H 0.091231 0.457454 0.054961 0.114 Uiso 1 1 calc R U . . .
H9B H 0.147901 0.538802 0.112692 0.114 Uiso 1 1 calc R U . . .
C10 C 0.1314(5) 0.5238(6) -0.0057(6) 0.112(3) Uani 1 1 d . . . . .
H10A H 0.121725 0.472686 -0.046479 0.135 Uiso 1 1 calc R U . . .
H10B H 0.178835 0.554462 0.011636 0.135 Uiso 1 1 calc R U . . .
C11 C 0.0647(5) 0.5952(7) -0.0545(7) 0.122(3) Uani 1 1 d . . . . .
H11A H 0.016818 0.560521 -0.083297 0.147 Uiso 1 1 calc R U . . .
H11B H 0.067822 0.635567 -0.009269 0.147 Uiso 1 1 calc R U . . .
C12 C 0.0610(9) 0.6516(10) -0.1184(13) 0.234(8) Uani 1 1 d . . . . .
H12A H 0.11132 0.675357 -0.095755 0.351 Uiso 1 1 calc R U . . .
H12B H 0.026825 0.703329 -0.132003 0.351 Uiso 1 1 calc R U . . .
H12C H 0.042205 0.615698 -0.172225 0.351 Uiso 1 1 calc R U . . .
C13 C 0.2797(4) 0.4499(6) 0.1566(5) 0.095(2) Uani 1 1 d . . . . .
H13A H 0.317556 0.40143 0.192296 0.114 Uiso 1 1 calc R U . . .
H13B H 0.277273 0.457322 0.101669 0.114 Uiso 1 1 calc R U . . .
C14 C 0.3079(5) 0.5399(8) 0.2079(8) 0.143(4) Uani 1 1 d . . . . .
H14A H 0.316859 0.532197 0.266501 0.171 Uiso 1 1 calc R U . . .
H14B H 0.269773 0.588893 0.175411 0.171 Uiso 1 1 calc R U . . .
C15 C 0.3837(9) 0.5678(18) 0.2197(14) 0.283(11) Uani 1 1 d D . . . .
H15A H 0.414619 0.51134 0.235197 0.339 Uiso 0.5 1 calc R U P A 1
H15B H 0.370889 0.589107 0.161646 0.339 Uiso 0.5 1 calc R U P A 1
H15C H 0.38479 0.543291 0.170379 0.339 Uiso 0.5 1 calc R U P B 2
H15D H 0.38892 0.635732 0.221225 0.339 Uiso 0.5 1 calc R U P B 2
C16A C 0.433(2) 0.641(3) 0.288(3) 0.268(15) Uani 0.5 1 d D . P C 1
H16A H 0.417098 0.649682 0.327626 0.402 Uiso 0.5 1 calc R U P C 1
H16B H 0.426803 0.69934 0.257302 0.402 Uiso 0.5 1 calc R U P C 1
H16C H 0.485404 0.621664 0.321504 0.402 Uiso 0.5 1 calc R U P C 1
C16B C 0.4473(17) 0.525(3) 0.308(2) 0.268(15) Uani 0.5 1 d D . P C 2
H16D H 0.427987 0.508774 0.342753 0.402 Uiso 0.5 1 calc R U P C 2
H16E H 0.488205 0.570274 0.340552 0.402 Uiso 0.5 1 calc R U P C 2
H16F H 0.466377 0.470041 0.296297 0.402 Uiso 0.5 1 calc R U P C 2
N1 N 0.2025(3) 0.4149(4) 0.1310(4) 0.0763(14) Uani 1 1 d . . . . .
F1 F 0.0348(3) 0.6242(4) 0.1268(3) 0.1219(16) Uani 1 1 d . . . . .
F2 F 0.1827(2) 0.6385(3) 0.2559(3) 0.0983(13) Uani 1 1 d . . . . .
F3 F 0.1554(3) 0.6620(4) 0.3786(3) 0.139(2) Uani 1 1 d . . . . .
F4 F 0.0993(2) 0.5137(3) 0.2683(3) 0.1157(16) Uani 1 1 d . . . . .
F5 F 0.0894(3) 0.7754(3) 0.2365(4) 0.1198(16) Uani 1 1 d . . . . .
O1 O 0 0.6471(5) 0.25 0.095(2) Uani 1 2 d S T P . .
TA1 Ta 0.09028(2) 0.64416(2) 0.25282(2) 0.06111(9) Uani 1 1 d . . . . .



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

_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
C1 C2 1.501(11) . ?
C1 N1 1.517(9) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 C3 1.545(14) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 C4 1.43(2) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 N1 1.513(8) . ?
C5 C6 1.516(11) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C6 C7 1.547(14) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 C8 1.251(19) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C10 1.449(10) . ?
C9 N1 1.511(8) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 C11 1.543(11) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C12 1.370(15) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C14 1.489(11) . ?
C13 N1 1.510(8) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 C15 1.549(16) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 C16A 1.485(18) . ?
C15 C16B 1.502(18) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C15 H15C 0.97 . ?
C15 H15D 0.97 . ?
C16Aa H16A 0.96 . ?
C16Aa H16B 0.96 . ?
C16Aa H16C 0.96 . ?
C16Bb H16D 0.96 . ?
C16Bb H16E 0.96 . ?
C16Bb H16F 0.96 . ?
F1 TA1 1.893(4) . ?
F2 TA1 1.932(3) . ?
F3 TA1 1.882(4) . ?
F4 TA1 1.868(4) . ?
F5 TA1 1.887(4) . ?
O1 TA1 1.8884(3) 2 ?
O1 TA1 1.8884(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 116.9(7) . . ?
C2 C1 H1A 108.1 . . ?
N1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
N1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 C3 108.2(10) . . ?
C1 C2 H2A 110.1 . . ?
C3 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C3 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 C2 113.9(16) . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 115.8(6) . . ?
N1 C5 H5A 108.3 . . ?
C6 C5 H5A 108.3 . . ?
N1 C5 H5B 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 C7 110.4(9) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 118.3(18) . . ?
C8 C7 H7A 107.7 . . ?
C6 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
C6 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 118.9(6) . . ?
C10 C9 H9A 107.6 . . ?
N1 C9 H9A 107.6 . . ?
C10 C9 H9B 107.6 . . ?
N1 C9 H9B 107.6 . . ?
H9A C9 H9B 107 . . ?
C9 C10 C11 111.2(7) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108 . . ?
C12 C11 C10 117.3(10) . . ?
C12 C11 H11A 108 . . ?
C10 C11 H11A 108 . . ?
C12 C11 H11B 108 . . ?
C10 C11 H11B 108 . . ?
H11A C11 H11B 107.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 116.9(6) . . ?
C14 C13 H13A 108.1 . . ?
N1 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
N1 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 C15 108.7(12) . . ?
C13 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C16Aa C15 C14 118(2) . . ?
C16Bb C15 C14 106(2) . . ?
C16Aa C15 H15A 107.8 . . ?
C14 C15 H15A 107.8 . . ?
C16Aa C15 H15B 107.8 . . ?
C14 C15 H15B 107.8 . . ?
H15Aa C15 H15B 107.1 . . ?
C16Bb C15 H15C 110.5 . . ?
C14 C15 H15C 110.5 . . ?
C16Bb C15 H15D 110.5 . . ?
C14 C15 H15D 110.5 . . ?
H15Cb C15 H15D 108.7 . . ?
C15 C16Aa H16A 109.5 . . ?
C15 C16Aa H16B 109.5 . . ?
H16Aa C16Aa H16B 109.5 . . ?
C15 C16Aa H16C 109.5 . . ?
H16Aa C16Aa H16C 109.5 . . ?
H16Ba C16Aa H16C 109.5 . . ?
C15 C16Bb H16D 109.5 . . ?
C15 C16Bb H16E 109.5 . . ?
H16Db C16Bb H16E 109.5 . . ?
C15 C16Bb H16F 109.5 . . ?
H16Db C16Bb H16F 109.5 . . ?
H16Eb C16Bb H16F 109.5 . . ?
C13 N1 C9 111.5(5) . . ?
C13 N1 C5 110.9(6) . . ?
C9 N1 C5 104.2(5) . . ?
C13 N1 C1 106.1(5) . . ?
C9 N1 C1 113.0(6) . . ?
C5 N1 C1 111.3(6) . . ?
TA1 O1 TA1 177.5(4) 2 . ?
F4 TA1 F3 90.7(3) . . ?
F4 TA1 F5 174.43(17) . . ?
F3 TA1 F5 89.5(3) . . ?
F4 TA1 O1 92.4(2) . . ?
F3 TA1 O1 93.49(15) . . ?
F5 TA1 O1 93.2(2) . . ?
F4 TA1 F1 88.4(2) . . ?
F3 TA1 F1 173.6(2) . . ?
F5 TA1 F1 90.9(2) . . ?
O1 TA1 F1 92.85(15) . . ?
F4 TA1 F2 86.48(18) . . ?
F3 TA1 F2 86.6(2) . . ?
F5 TA1 F2 87.96(18) . . ?
O1 TA1 F2 178.9(3) . . ?
F1 TA1 F2 87.08(19) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_cp2016f
_database_code_depnum_ccdc_archive 'CCDC 2003148'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;

_audit_creation_date             2017-09-15T10:43:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C16 H36 N, F6 Ta'
_chemical_formula_sum            'C16 H36 F6 N Ta'
_chemical_formula_weight         537.41

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8905(7)
_cell_length_b                   14.2131(7)
_cell_length_c                   15.3276(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.104(6)
_cell_angle_gamma                90
_cell_volume                     2154.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    3701
_cell_measurement_theta_min      4.156
_cell_measurement_theta_max      72.252

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

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.039
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             1064

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

_exptl_absorpt_coefficient_mu    9.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.70558
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_unetI/netI     0.03
_diffrn_reflns_number            5263
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.242
_diffrn_reflns_theta_max         72.63
_diffrn_reflns_theta_full        71
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.971
_reflns_Friedel_coverage         0
_reflns_number_total             5263
_reflns_number_gt                4420
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1117P)²+4.0562P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5263
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1771
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.44
_refine_diff_density_min         -3.434
_refine_diff_density_rms         0.187

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.8124(9) 0.9301(7) 0.1807(6) 0.028(2) Uani 1 1 d . . . . .
H1A H 0.889509 0.922193 0.220086 0.033 Uiso 1 1 calc R U . . .
H1B H 0.844193 0.919912 0.122003 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7098(10) 0.8521(9) 0.2009(7) 0.036(2) Uani 1 1 d . . . . .
H2A H 0.67932 0.858639 0.26032 0.043 Uiso 1 1 calc R U . . .
H2B H 0.631777 0.857671 0.161882 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7746(11) 0.7583(9) 0.1894(8) 0.041(2) Uani 1 1 d . . . . .
H3A H 0.851078 0.752473 0.229559 0.049 Uiso 1 1 calc R U . . .
H3B H 0.807943 0.753089 0.13045 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6734(13) 0.6786(9) 0.2061(8) 0.043(3) Uani 1 1 d . . . . .
H4A H 0.642557 0.682656 0.264966 0.064 Uiso 1 1 calc R U . . .
H4B H 0.716831 0.619038 0.197446 0.064 Uiso 1 1 calc R U . . .
H4C H 0.597732 0.684438 0.166318 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7083(10) 1.0505(8) 0.2763(6) 0.033(2) Uani 1 1 d . . . . .
H5A H 0.689137 1.11737 0.279506 0.04 Uiso 1 1 calc R U . . .
H5B H 0.622461 1.017808 0.279791 0.04 Uiso 1 1 calc R U . . .
C6 C 0.7919(11) 1.0244(9) 0.3552(7) 0.039(3) Uani 1 1 d . . . . .
H6A H 0.877584 1.057532 0.354058 0.047 Uiso 1 1 calc R U . . .
H6B H 0.810369 0.957431 0.354423 0.047 Uiso 1 1 calc R U . . .
C7 C 0.7182(17) 1.0495(12) 0.4381(7) 0.060(4) Uani 1 1 d . . . . .
H7A H 0.707124 1.117289 0.440631 0.072 Uiso 1 1 calc R U . . .
H7B H 0.628769 1.021585 0.435649 0.072 Uiso 1 1 calc R U . . .
C8 C 0.791(2) 1.0169(13) 0.5204(9) 0.078(6) Uani 1 1 d . . . . .
H8A H 0.773635 0.951063 0.52908 0.117 Uiso 1 1 calc R U . . .
H8B H 0.758343 1.051809 0.569339 0.117 Uiso 1 1 calc R U . . .
H8C H 0.886153 1.026944 0.514983 0.117 Uiso 1 1 calc R U . . .
C9 C 0.6562(8) 1.0474(7) 0.1182(6) 0.0262(19) Uani 1 1 d . . . . .
H9A H 0.687022 1.022713 0.063071 0.031 Uiso 1 1 calc R U . . .
H9B H 0.577132 1.011402 0.134239 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6134(10) 1.1481(9) 0.1042(7) 0.036(2) Uani 1 1 d . . . . .
H10A H 0.685742 1.182119 0.076252 0.043 Uiso 1 1 calc R U . . .
H10B H 0.598179 1.177369 0.160362 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4850(11) 1.1559(10) 0.0481(7) 0.040(3) Uani 1 1 d . . . . .
H11A H 0.501064 1.128373 -0.008731 0.048 Uiso 1 1 calc R U . . .
H11B H 0.413365 1.120254 0.0751 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4399(12) 1.2561(12) 0.0364(9) 0.049(3) Uani 1 1 d . . . . .
H12A H 0.440033 1.287039 0.092053 0.074 Uiso 1 1 calc R U . . .
H12B H 0.350269 1.257243 0.011291 0.074 Uiso 1 1 calc R U . . .
H12C H 0.500743 1.288056 -0.001668 0.074 Uiso 1 1 calc R U . . .
C13 C 0.8853(9) 1.0941(8) 0.1738(6) 0.0275(19) Uani 1 1 d . . . . .
H13A H 0.951609 1.081771 0.219845 0.033 Uiso 1 1 calc R U . . .
H13B H 0.855084 1.158617 0.180622 0.033 Uiso 1 1 calc R U . . .
C14 C 0.9556(10) 1.0858(9) 0.0860(7) 0.035(2) Uani 1 1 d . . . . .
H14A H 0.990571 1.022492 0.07958 0.042 Uiso 1 1 calc R U . . .
H14B H 0.889982 1.096663 0.039182 0.042 Uiso 1 1 calc R U . . .
C15 C 1.0702(11) 1.1554(9) 0.0782(8) 0.038(2) Uani 1 1 d . . . . .
H15A H 1.125527 1.136773 0.029532 0.046 Uiso 1 1 calc R U . . .
H15B H 1.126344 1.151713 0.130663 0.046 Uiso 1 1 calc R U . . .
C16 C 1.0274(13) 1.2573(11) 0.0648(11) 0.053(3) Uani 1 1 d . . . . .
H16A H 0.957931 1.260428 0.020301 0.08 Uiso 1 1 calc R U . . .
H16B H 1.103853 1.293845 0.047371 0.08 Uiso 1 1 calc R U . . .
H16C H 0.993264 1.2819 0.118437 0.08 Uiso 1 1 calc R U . . .
F1 F 0.2260(11) 0.8114(7) 0.2942(7) 0.079(3) Uani 1 1 d . . . . .
F2 F 0.2801(11) 0.9579(7) 0.0942(6) 0.072(3) Uani 1 1 d . . . . .
F3 F 0.4039(6) 0.9436(7) 0.2454(6) 0.058(2) Uani 1 1 d . . . . .
F4 F 0.3633(9) 0.7874(7) 0.1502(7) 0.066(2) Uani 1 1 d . . . . .
F5 F 0.1006(9) 0.8286(9) 0.1392(8) 0.086(4) Uani 1 1 d . . . . .
F6 F 0.1409(7) 0.9765(6) 0.2422(5) 0.0446(16) Uani 1 1 d . . . . .
N1 N 0.7666(9) 1.0304(6) 0.1870(5) 0.0273(15) Uani 1 1 d . . . . .
TA1 Ta 0.25348(5) 0.88355(3) 0.19521(3) 0.03098(19) Uani 1 1 d . . . . .



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

_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
C1 N1 1.499(13) . ?
C1 C2 1.538(16) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 C3 1.491(17) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 C4 1.536(15) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 C6 1.498(14) . ?
C5 N1 1.523(11) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C6 C7 1.519(14) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 C8 1.512(19) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C10 1.507(16) . ?
C9 N1 1.523(11) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 C11 1.524(14) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C12 1.50(2) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 N1 1.499(13) . ?
C13 C14 1.532(13) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 C15 1.512(15) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 C16 1.52(2) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
F1 TA1 1.856(8) . ?
F2 TA1 1.897(8) . ?
F3 TA1 1.868(7) . ?
F4 TA1 1.885(8) . ?
F5 TA1 1.893(9) . ?
F6 TA1 1.879(7) . ?

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
N1 C1 C2 118.1(8) . . ?
N1 C1 H1A 107.8 . . ?
C2 C1 H1A 107.8 . . ?
N1 C1 H1B 107.8 . . ?
C2 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
C3 C2 C1 109.5(8) . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 C4 110.9(10) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 117.8(8) . . ?
C6 C5 H5A 107.9 . . ?
N1 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
N1 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C5 C6 C7 110.5(9) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 113.5(12) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 116.4(8) . . ?
C10 C9 H9A 108.2 . . ?
N1 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
N1 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 C11 112.2(10) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 112.2(11) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 116.2(8) . . ?
N1 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
N1 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C13 111.9(9) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 115.2(10) . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 N1 C1 109.1(7) . . ?
C13 N1 C9 111.4(7) . . ?
C1 N1 C9 108.7(7) . . ?
C13 N1 C5 108.6(7) . . ?
C1 N1 C5 110.9(8) . . ?
C9 N1 C5 108.2(7) . . ?
F1 TA1 F3 92.5(5) . . ?
F1 TA1 F6 88.7(4) . . ?
F3 TA1 F6 89.7(3) . . ?
F1 TA1 F4 89.6(4) . . ?
F3 TA1 F4 91.3(4) . . ?
F6 TA1 F4 178.1(4) . . ?
F1 TA1 F5 90.8(6) . . ?
F3 TA1 F5 176.5(5) . . ?
F6 TA1 F5 89.4(4) . . ?
F4 TA1 F5 89.7(5) . . ?
F1 TA1 F2 179.5(4) . . ?
F3 TA1 F2 87.7(5) . . ?
F6 TA1 F2 90.8(4) . . ?
F4 TA1 F2 90.8(4) . . ?
F5 TA1 F2 89.0(6) . . ?

####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 1999622'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;

_audit_creation_date             2018-04-06T16:13:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '3(C10 H12 Se4), F10 O Ta2'
_chemical_formula_sum            'C30 H36 F10 O Se12 Ta2'
_chemical_formula_weight         1912.01

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8356(9)
_cell_length_b                   10.9930(10)
_cell_length_c                   13.558(2)
_cell_angle_alpha                90.280(10)
_cell_angle_beta                 80.090(10)
_cell_angle_gamma                77.836(8)
_cell_volume                     1123.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3767
_cell_measurement_theta_min      3.706
_cell_measurement_theta_max      27.722

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

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.169
_exptl_crystal_density_diffrn    2.826
_exptl_crystal_F_000             868

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

_exptl_absorpt_coefficient_mu    14.653
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_absorpt_correction_T_min  0.053
_exptl_absorpt_correction_T_max  0.084

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_number            21600
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.706
_diffrn_reflns_theta_max         27.722
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.98
_reflns_Friedel_coverage         0
_reflns_number_total             5179
_reflns_number_gt                3988
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+1.0640P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5179
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.687
_refine_diff_density_min         -1.3
_refine_diff_density_rms         0.176

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.4082(6) 0.8518(4) 0.3991(3) 0.0282(9) Uani 1 1 d . . . . .
C2 C 0.4676(6) 0.8344(4) 0.4873(3) 0.0305(10) Uani 1 1 d . . . . .
C3 C 0.3713(6) 0.8736(4) 0.2013(3) 0.0326(10) Uani 1 1 d . . . . .
C4 C 0.2039(6) 0.8969(4) 0.2505(3) 0.0296(10) Uani 1 1 d . . . . .
C5 C 0.6689(6) 0.7951(4) 0.6375(3) 0.0325(10) Uani 1 1 d . . . . .
C6 C 0.5027(6) 0.8163(4) 0.6869(3) 0.0333(10) Uani 1 1 d . . . . .
C7 C 0.4248(7) 0.8799(5) 0.0893(3) 0.0457(13) Uani 1 1 d . . . . .
H7A H 0.431007 0.800322 0.057689 0.069 Uiso 1 1 calc R U . . .
H7B H 0.538847 0.901322 0.074469 0.069 Uiso 1 1 calc R U . . .
H7C H 0.338665 0.941968 0.064397 0.069 Uiso 1 1 calc R U . . .
C8 C 0.0398(6) 0.9309(5) 0.2047(4) 0.0433(12) Uani 1 1 d . . . . .
H8A H -0.055001 0.901209 0.244977 0.065 Uiso 1 1 calc R U . . .
H8B H 0.062764 0.893542 0.138286 0.065 Uiso 1 1 calc R U . . .
H8C H 0.006767 1.019846 0.201524 0.065 Uiso 1 1 calc R U . . .
C9 C 0.8340(6) 0.7663(5) 0.6833(4) 0.0458(13) Uani 1 1 d . . . . .
H9A H 0.914123 0.816968 0.654537 0.069 Uiso 1 1 calc R U . . .
H9B H 0.89017 0.679937 0.67011 0.069 Uiso 1 1 calc R U . . .
H9C H 0.80303 0.783518 0.75432 0.069 Uiso 1 1 calc R U . . .
C10 C 0.4401(7) 0.8218(5) 0.7987(3) 0.0461(13) Uani 1 1 d . . . . .
H10A H 0.539183 0.791207 0.831354 0.069 Uiso 1 1 calc R U . . .
H10B H 0.35378 0.771332 0.814528 0.069 Uiso 1 1 calc R U . . .
H10C H 0.38757 0.906447 0.821338 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4703(5) 0.5097(4) 0.4554(3) 0.0274(9) Uani 1 1 d . . . . .
C12 C 0.4333(6) 0.5294(4) 0.2578(3) 0.0304(10) Uani 1 1 d . . . . .
C13 C 0.2649(6) 0.5532(4) 0.3077(3) 0.0295(10) Uani 1 1 d . . . . .
C14 C 0.4896(6) 0.5310(5) 0.1461(3) 0.0398(11) Uani 1 1 d . . . . .
H14A H 0.389709 0.569495 0.116565 0.06 Uiso 1 1 calc R U . . .
H14B H 0.533672 0.447126 0.119107 0.06 Uiso 1 1 calc R U . . .
H14C H 0.581311 0.577287 0.13123 0.06 Uiso 1 1 calc R U . . .
C15 C 0.1008(6) 0.5850(5) 0.2627(4) 0.0419(12) Uani 1 1 d . . . . .
H15A H 0.041533 0.669743 0.281278 0.063 Uiso 1 1 calc R U . . .
H15B H 0.023231 0.53055 0.286895 0.063 Uiso 1 1 calc R U . . .
H15C H 0.132 0.575216 0.191045 0.063 Uiso 1 1 calc R U . . .
O1 O 0 0.5 0 0.0549(14) Uani 1 2 d S . P . .
F1 F 0.1668(4) 0.2833(3) -0.1022(2) 0.0627(9) Uani 1 1 d . . . . .
F2 F -0.1721(4) 0.3093(3) -0.0141(2) 0.0597(8) Uani 1 1 d . . . . .
F3 F 0.2512(4) 0.3391(3) 0.0751(2) 0.0618(9) Uani 1 1 d . . . . .
F4 F -0.0899(4) 0.3643(3) 0.1607(2) 0.0661(9) Uani 1 1 d . . . . .
F5 F 0.0898(6) 0.1579(3) 0.0565(3) 0.0979(13) Uani 1 1 d . . . . .
SE1 Se 0.55968(6) 0.83232(4) 0.27466(3) 0.03124(11) Uani 1 1 d . . . . .
SE2 Se 0.16465(6) 0.89155(4) 0.39160(3) 0.03307(11) Uani 1 1 d . . . . .
SE3 Se 0.71069(6) 0.79493(4) 0.49578(3) 0.03411(11) Uani 1 1 d . . . . .
SE4 Se 0.31579(6) 0.84672(5) 0.61132(3) 0.03747(12) Uani 1 1 d . . . . .
SE5 Se 0.62009(5) 0.49545(4) 0.33194(3) 0.03029(11) Uani 1 1 d . . . . .
SE6 Se 0.22774(5) 0.55144(4) 0.44871(3) 0.03040(11) Uani 1 1 d . . . . .
TA1 Ta 0.03876(2) 0.32927(2) 0.02874(2) 0.03009(7) Uani 1 1 d . . . . .



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

_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
C1 C2 1.356(6) . ?
C1 SE1 1.871(4) . ?
C1 SE2 1.887(4) . ?
C2 SE4 1.871(4) . ?
C2 SE3 1.886(4) . ?
C3 C4 1.337(6) . ?
C3 C7 1.510(6) . ?
C3 SE1 1.898(5) . ?
C4 C8 1.501(6) . ?
C4 SE2 1.888(4) . ?
C5 C6 1.330(6) . ?
C5 C9 1.505(6) . ?
C5 SE3 1.892(4) . ?
C6 C10 1.507(6) . ?
C6 SE4 1.903(5) . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C11 1.371(8) 2_666 ?
C11 SE5 1.856(4) . ?
C11 SE6 1.877(4) . ?
C12 C13 1.347(6) . ?
C12 C14 1.504(6) . ?
C12 SE5 1.890(4) . ?
C13 C15 1.493(6) . ?
C13 SE6 1.885(4) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
O1 TA1 1.8905(2) 2_565 ?
O1 TA1 1.8905(3) . ?
F1 TA1 1.891(3) . ?
F2 TA1 1.896(3) . ?
F3 TA1 1.901(3) . ?
F4 TA1 1.890(3) . ?
F5 TA1 1.895(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 SE1 123.1(3) . . ?
C2 C1 SE2 122.6(3) . . ?
SE1 C1 SE2 114.3(2) . . ?
C1 C2 SE4 123.0(3) . . ?
C1 C2 SE3 122.9(3) . . ?
SE4 C2 SE3 114.0(2) . . ?
C4 C3 C7 124.8(4) . . ?
C4 C3 SE1 119.2(3) . . ?
C7 C3 SE1 116.1(3) . . ?
C3 C4 C8 126.2(4) . . ?
C3 C4 SE2 118.3(3) . . ?
C8 C4 SE2 115.4(3) . . ?
C6 C5 C9 126.1(4) . . ?
C6 C5 SE3 119.2(4) . . ?
C9 C5 SE3 114.6(3) . . ?
C5 C6 C10 127.9(4) . . ?
C5 C6 SE4 118.2(3) . . ?
C10 C6 SE4 114.0(3) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C11 SE5 123.5(4) 2_666 . ?
C11 C11 SE6 122.1(4) 2_666 . ?
SE5 C11 SE6 114.5(2) . . ?
C13 C12 C14 125.8(4) . . ?
C13 C12 SE5 118.7(3) . . ?
C14 C12 SE5 115.4(3) . . ?
C12 C13 C15 126.5(4) . . ?
C12 C13 SE6 118.0(3) . . ?
C15 C13 SE6 115.5(3) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
TA1 O1 TA1 180 2_565 . ?
C1 SE1 C3 93.85(19) . . ?
C1 SE2 C4 94.27(18) . . ?
C2 SE3 C5 94.09(19) . . ?
C2 SE4 C6 94.47(19) . . ?
C11 SE5 C12 94.38(18) . . ?
C11 SE6 C13 94.45(18) . . ?
F4 TA1 O1 92.12(11) . . ?
F4 TA1 F1 176.30(14) . . ?
O1 TA1 F1 91.48(11) . . ?
F4 TA1 F5 89.19(17) . . ?
O1 TA1 F5 177.17(13) . . ?
F1 TA1 F5 87.25(17) . . ?
F4 TA1 F2 89.20(13) . . ?
O1 TA1 F2 92.84(10) . . ?
F1 TA1 F2 89.77(13) . . ?
F5 TA1 F2 89.68(17) . . ?
F4 TA1 F3 89.97(13) . . ?
O1 TA1 F3 90.73(10) . . ?
F1 TA1 F3 90.84(13) . . ?
F5 TA1 F3 86.77(16) . . ?
F2 TA1 F3 176.36(13) . . ?

####################################################################### 
# 
# 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_sad_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1999621'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;

_audit_creation_date             2018-03-30T10:38:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '3(C10 H12 S4), F10 O Ta2'
_chemical_formula_sum            'C30 H36 F10 O S12 Ta2'
_chemical_formula_weight         1349.29

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8130(1)
_cell_length_b                   10.960(1)
_cell_length_c                   13.091(1)
_cell_angle_alpha                86.153(7)
_cell_angle_beta                 78.048(4)
_cell_angle_gamma                77.49(1)
_cell_volume                     1070.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7790
_cell_measurement_theta_min      3.634
_cell_measurement_theta_max      27.49

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

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_F_000             652

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

_exptl_absorpt_coefficient_mu    5.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_T_max  0.473

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_number            17008
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.634
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_reflns_Friedel_coverage         0
_reflns_number_total             4857
_reflns_number_gt                4146
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²+3.8366P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4857
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.323

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.017 0.01 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.705 6.523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.3799(9) 0.8363(6) 0.4046(5) 0.0355(14) Uani 1 1 d . . . . .
C2 C 0.4449(9) 0.8240(6) 0.4946(5) 0.0351(13) Uani 1 1 d . . . . .
C3 C 0.3461(10) 0.8646(6) 0.2111(5) 0.0366(14) Uani 1 1 d . . . . .
C4 C 0.1778(9) 0.8756(7) 0.2664(5) 0.0357(14) Uani 1 1 d . . . . .
C5 C 0.6483(10) 0.8095(7) 0.6312(6) 0.0368(14) Uani 1 1 d . . . . .
C6 C 0.4810(9) 0.8205(7) 0.6872(5) 0.0364(14) Uani 1 1 d . . . . .
C7 C 0.3982(11) 0.8823(8) 0.0936(5) 0.0446(16) Uani 1 1 d . . . . .
H7A H 0.395325 0.807716 0.059982 0.067 Uiso 1 1 calc R U . . .
H7B H 0.516662 0.898749 0.075942 0.067 Uiso 1 1 calc R U . . .
H7C H 0.315431 0.951441 0.07054 0.067 Uiso 1 1 calc R U . . .
C8 C 0.0100(10) 0.9084(8) 0.2219(6) 0.0466(17) Uani 1 1 d . . . . .
H8A H -0.080695 0.96405 0.267834 0.07 Uiso 1 1 calc R U . . .
H8B H -0.031266 0.833516 0.214972 0.07 Uiso 1 1 calc R U . . .
H8C H 0.035027 0.94837 0.154556 0.07 Uiso 1 1 calc R U . . .
C9 C 0.8168(11) 0.8009(9) 0.6715(7) 0.0504(19) Uani 1 1 d . . . . .
H9A H 0.848197 0.881436 0.665278 0.076 Uiso 1 1 calc R U . . .
H9B H 0.911738 0.741753 0.631396 0.076 Uiso 1 1 calc R U . . .
H9C H 0.798493 0.773991 0.743495 0.076 Uiso 1 1 calc R U . . .
C10 C 0.4247(11) 0.8282(8) 0.8043(6) 0.0477(17) Uani 1 1 d . . . . .
H10A H 0.528201 0.803593 0.835477 0.071 Uiso 1 1 calc R U . . .
H10B H 0.343609 0.773337 0.829109 0.071 Uiso 1 1 calc R U . . .
H10C H 0.366338 0.91246 0.822754 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4675(8) 0.5075(6) 0.4543(5) 0.0305(12) Uani 1 1 d . . . . .
C12 C 0.4321(9) 0.5230(6) 0.2616(5) 0.0326(13) Uani 1 1 d . . . . .
C13 C 0.2639(9) 0.5351(6) 0.3180(5) 0.0322(13) Uani 1 1 d . . . . .
C14 C 0.4868(11) 0.5281(8) 0.1451(5) 0.0412(16) Uani 1 1 d . . . . .
H14A H 0.385019 0.566365 0.115343 0.062 Uiso 1 1 calc R U . . .
H14B H 0.532484 0.444805 0.119672 0.062 Uiso 1 1 calc R U . . .
H14C H 0.577926 0.57633 0.12551 0.062 Uiso 1 1 calc R U . . .
C15 C 0.0932(10) 0.5569(8) 0.2771(6) 0.0426(16) Uani 1 1 d . . . . .
H15A H 0.003039 0.616599 0.319682 0.064 Uiso 1 1 calc R U . . .
H15B H 0.053751 0.479552 0.279086 0.064 Uiso 1 1 calc R U . . .
H15C H 0.11387 0.588516 0.206403 0.064 Uiso 1 1 calc R U . . .
O1 O 0 0.5 0 0.054(2) Uani 1 2 d S . P . .
F1 F 0.1805(7) 0.2910(6) -0.1081(4) 0.0652(15) Uani 1 1 d . . . . .
F2 F -0.1641(6) 0.3079(6) -0.0166(4) 0.0610(13) Uani 1 1 d . . . . .
F3 F 0.2572(6) 0.3332(6) 0.0757(4) 0.0637(14) Uani 1 1 d . . . . .
F4 F -0.0901(7) 0.3484(6) 0.1674(4) 0.0651(15) Uani 1 1 d . . . . .
F5 F 0.0952(11) 0.1503(6) 0.0569(7) 0.099(2) Uani 1 1 d . . . . .
S1 S 0.5189(2) 0.83139(17) 0.28194(13) 0.0365(4) Uani 1 1 d . . . . .
S2 S 0.1535(2) 0.85876(17) 0.40187(13) 0.0370(4) Uani 1 1 d . . . . .
S3 S 0.6721(2) 0.80625(18) 0.49472(13) 0.0394(4) Uani 1 1 d . . . . .
S4 S 0.3099(2) 0.82639(18) 0.61767(13) 0.0387(4) Uani 1 1 d . . . . .
S5 S 0.6023(2) 0.50343(17) 0.33245(12) 0.0332(3) Uani 1 1 d . . . . .
S6 S 0.24162(19) 0.52925(17) 0.45391(12) 0.0327(3) Uani 1 1 d . . . . .
TA1 Ta 0.04503(3) 0.32569(2) 0.02853(2) 0.03074(11) Uani 1 1 d . . . . .



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

_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
C1 C2 1.364(10) . ?
C1 S1 1.739(7) . ?
C1 S2 1.740(7) . ?
C2 S4 1.732(7) . ?
C2 S3 1.744(7) . ?
C3 C4 1.348(10) . ?
C3 C7 1.518(9) . ?
C3 S1 1.754(7) . ?
C4 C8 1.507(10) . ?
C4 S2 1.746(7) . ?
C5 C6 1.344(10) . ?
C5 C9 1.499(10) . ?
C5 S3 1.760(7) . ?
C6 C10 1.507(10) . ?
C6 S4 1.755(7) . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C11 1.382(13) 2_666 ?
C11 S5 1.717(6) . ?
C11 S6 1.730(6) . ?
C12 C13 1.351(9) . ?
C12 C14 1.497(9) . ?
C12 S5 1.742(7) . ?
C13 C15 1.505(9) . ?
C13 S6 1.750(7) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
O1 TA1 1.8923(3) . ?
O1 TA1 1.8923(3) 2_565 ?
F1 TA1 1.896(5) . ?
F2 TA1 1.900(4) . ?
F3 TA1 1.905(5) . ?
F4 TA1 1.906(5) . ?
F5 TA1 1.903(6) . ?

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
C2 C1 S1 122.2(5) . . ?
C2 C1 S2 123.5(5) . . ?
S1 C1 S2 114.3(4) . . ?
C1 C2 S4 123.2(5) . . ?
C1 C2 S3 122.4(5) . . ?
S4 C2 S3 114.4(4) . . ?
C4 C3 C7 125.7(7) . . ?
C4 C3 S1 116.9(5) . . ?
C7 C3 S1 117.4(5) . . ?
C3 C4 C8 125.7(6) . . ?
C3 C4 S2 116.6(5) . . ?
C8 C4 S2 117.7(5) . . ?
C6 C5 C9 127.6(7) . . ?
C6 C5 S3 116.2(5) . . ?
C9 C5 S3 116.2(5) . . ?
C5 C6 C10 126.6(7) . . ?
C5 C6 S4 117.1(5) . . ?
C10 C6 S4 116.3(5) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C11 S5 123.3(6) 2_666 . ?
C11 C11 S6 122.1(6) 2_666 . ?
S5 C11 S6 114.6(4) . . ?
C13 C12 C14 126.9(6) . . ?
C13 C12 S5 116.3(5) . . ?
C14 C12 S5 116.8(5) . . ?
C12 C13 C15 127.3(6) . . ?
C12 C13 S6 116.3(5) . . ?
C15 C13 S6 116.3(5) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
TA1 O1 TA1 179.999(14) . 2_565 ?
C1 S1 C3 95.8(3) . . ?
C1 S2 C4 96.3(3) . . ?
C2 S3 C5 96.0(3) . . ?
C2 S4 C6 96.0(3) . . ?
C11 S5 C12 96.6(3) . . ?
C11 S6 C13 96.1(3) . . ?
O1 TA1 F1 92.1(2) . . ?
O1 TA1 F2 92.22(19) . . ?
F1 TA1 F2 89.9(2) . . ?
O1 TA1 F5 178.9(2) . . ?
F1 TA1 F5 87.4(3) . . ?
F2 TA1 F5 88.8(3) . . ?
O1 TA1 F3 91.18(19) . . ?
F1 TA1 F3 90.1(2) . . ?
F2 TA1 F3 176.6(2) . . ?
F5 TA1 F3 87.8(3) . . ?
O1 TA1 F4 91.8(2) . . ?
F1 TA1 F4 176.0(2) . . ?
F2 TA1 F4 89.4(2) . . ?
F5 TA1 F4 88.7(3) . . ?
F3 TA1 F4 90.4(2) . . ?


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

data_nm121e10
_database_code_depnum_ccdc_archive 'CCDC 1999625'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;

_audit_creation_date             2019-03-19T12:07:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '3(C10 H10 S6), F10 O Ta2'
_chemical_formula_sum            'C30 H30 F10 O S18 Ta2'
_chemical_formula_weight         1535.52

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5633(6)
_cell_length_b                   10.7252(9)
_cell_length_c                   34.292(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.226(5)
_cell_angle_gamma                90
_cell_volume                     4613.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    1830
_cell_measurement_theta_min      2.557
_cell_measurement_theta_max      72.597

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

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.019
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_F_000             2968

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

_exptl_absorpt_coefficient_mu    16.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.4619
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.1596
_diffrn_reflns_number            18990
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.524
_diffrn_reflns_theta_max         73.485
_diffrn_reflns_theta_full        72
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.967
_reflns_Friedel_coverage         0
_reflns_number_total             8991
_reflns_number_gt                4855
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+64.3787P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8991
_refine_ls_number_parameters     576
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.163
_refine_ls_R_factor_gt           0.0952
_refine_ls_wR_factor_ref         0.2456
_refine_ls_wR_factor_gt          0.2044
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.059
_refine_diff_density_min         -2.556
_refine_diff_density_rms         0.283

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.687(2) -0.1433(19) -0.0713(7) 0.046(6) Uani 1 1 d . . . . .
H1 H 0.645994 -0.159897 -0.094081 0.055 Uiso 1 1 calc R U . . .
C2 C 0.7911(17) -0.139(2) -0.0712(6) 0.041(5) Uani 1 1 d . . . . .
H2 H 0.82608 -0.147929 -0.094258 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7501(13) -0.100(2) 0.0000(6) 0.034(4) Uani 1 1 d . . . . .
C4 C 0.7537(15) -0.0686(19) 0.0383(6) 0.036(4) Uani 1 1 d . . . . .
C5 C 0.7134(15) -0.025(2) 0.1097(6) 0.039(5) Uani 1 1 d . . . . .
C6 C 0.8213(14) -0.024(2) 0.1100(5) 0.032(4) Uani 1 1 d . . . . .
C7A C 0.726(3) 0.005(4) 0.1931(10) 0.041(7) Uani 0.55(3) 1 d . . P A 1
H7A H 0.743812 -0.081668 0.199937 0.049 Uiso 0.55(3) 1 calc R U P A 1
C7B C 0.717(4) 0.079(5) 0.1829(13) 0.041(7) Uani 0.45(3) 1 d . . P A 2
H7B H 0.727081 0.167926 0.177029 0.049 Uiso 0.45(3) 1 calc R U P A 2
C8A C 0.821(3) 0.074(6) 0.1856(13) 0.047(11) Uani 0.55(3) 1 d . . P A 1
H8A H 0.804035 0.161292 0.180196 0.056 Uiso 0.55(3) 1 calc R U P A 1
C8B C 0.840(4) 0.006(7) 0.1929(16) 0.047(11) Uani 0.45(3) 1 d . . P A 2
H8B H 0.82732 -0.081562 0.199807 0.056 Uiso 0.45(3) 1 calc R U P A 2
C9 C 0.6656(17) 0.062(2) 0.2234(6) 0.042(5) Uani 1 1 d . . . . .
H9A H 0.602719 0.01419 0.227205 0.064 Uiso 0.55(3) 1 calc R U P A 1
H9B H 0.645579 0.145594 0.215637 0.064 Uiso 0.55(3) 1 calc R U P A 1
H9C H 0.708853 0.065584 0.247405 0.064 Uiso 0.55(3) 1 calc R U P A 1
H9D H 0.719518 0.072421 0.244178 0.064 Uiso 0.45(3) 1 calc R U P A 2
H9E H 0.635016 -0.019288 0.224778 0.064 Uiso 0.45(3) 1 calc R U P A 2
H9F H 0.611006 0.12405 0.226012 0.064 Uiso 0.45(3) 1 calc R U P A 2
C10 C 0.9080(18) 0.063(2) 0.2233(6) 0.049(6) Uani 1 1 d . . . . .
H10A H 0.870598 0.054656 0.246839 0.074 Uiso 0.55(3) 1 calc R U P A 1
H10B H 0.951412 0.13657 0.224847 0.074 Uiso 0.55(3) 1 calc R U P A 1
H10C H 0.952449 -0.008847 0.22026 0.074 Uiso 0.55(3) 1 calc R U P A 1
H10D H 0.902874 0.151972 0.221223 0.074 Uiso 0.45(3) 1 calc R U P A 2
H10E H 0.980444 0.03761 0.220478 0.074 Uiso 0.45(3) 1 calc R U P A 2
H10F H 0.885867 0.037014 0.248412 0.074 Uiso 0.45(3) 1 calc R U P A 2
C11 C 0.2540(17) 0.448(2) 0.0152(7) 0.045(5) Uani 1 1 d . . . . .
C12 C 0.2471(17) 0.419(2) -0.0229(8) 0.053(7) Uani 1 1 d . . . . .
C13 C 0.212(2) 0.511(3) 0.0849(9) 0.067(8) Uani 1 1 d . U . . .
H13 H 0.176728 0.533264 0.107128 0.08 Uiso 1 1 calc R U . . .
C14 C 0.318(2) 0.511(3) 0.0848(8) 0.066(8) Uani 1 1 d . . . . .
H14 H 0.360395 0.53264 0.106923 0.079 Uiso 1 1 calc R U . . .
C15 C 0.1828(15) 0.379(2) -0.0958(7) 0.044(5) Uani 1 1 d . . . . .
C16 C 0.2911(17) 0.381(3) -0.0957(8) 0.052(6) Uani 1 1 d . . . . .
C17A C 0.174(3) 0.418(4) -0.1748(11) 0.033(6) Uani 0.56(4) 1 d . U P B 5
H17A H 0.183975 0.508188 -0.173911 0.04 Uiso 0.56(4) 1 calc R U P B 5
C17B C 0.165(3) 0.345(5) -0.1746(14) 0.033(6) Uani 0.44(4) 1 d . . P B 6
H17B H 0.179879 0.25544 -0.176463 0.04 Uiso 0.44(4) 1 calc R U P B 6
C18A C 0.282(3) 0.357(5) -0.1757(13) 0.045(8) Uani 0.56(4) 1 d . U P B 5
H18A H 0.267184 0.267483 -0.176321 0.054 Uiso 0.56(4) 1 calc R U P B 5
C18B C 0.264(4) 0.416(7) -0.1754(17) 0.045(8) Uani 0.44(4) 1 d . . P B 6
H18B H 0.2493 0.506055 -0.175552 0.054 Uiso 0.44(4) 1 calc R U P B 6
C19 C 0.0958(17) 0.387(3) -0.2105(7) 0.057(7) Uani 1 1 d . . . . .
H19A H 0.023839 0.402556 -0.203862 0.085 Uiso 0.56(4) 1 calc R U P B 5
H19B H 0.103244 0.300785 -0.217494 0.085 Uiso 0.56(4) 1 calc R U P B 5
H19C H 0.112487 0.438513 -0.232234 0.085 Uiso 0.56(4) 1 calc R U P B 5
H19D H 0.139092 0.432207 -0.227874 0.085 Uiso 0.44(4) 1 calc R U P B 6
H19E H 0.039479 0.43974 -0.202419 0.085 Uiso 0.44(4) 1 calc R U P B 6
H19F H 0.065778 0.315193 -0.223785 0.085 Uiso 0.44(4) 1 calc R U P B 6
C20 C 0.336(2) 0.380(3) -0.2111(8) 0.077(10) Uani 1 1 d . . . . .
H20A H 0.343971 0.30236 -0.224735 0.115 Uiso 0.56(4) 1 calc R U P B 5
H20B H 0.404494 0.415547 -0.20487 0.115 Uiso 0.56(4) 1 calc R U P B 5
H20C H 0.29388 0.436168 -0.227429 0.115 Uiso 0.56(4) 1 calc R U P B 5
H20D H 0.383435 0.313341 -0.203248 0.115 Uiso 0.44(4) 1 calc R U P B 6
H20E H 0.376033 0.450961 -0.218564 0.115 Uiso 0.44(4) 1 calc R U P B 6
H20F H 0.290053 0.352823 -0.232934 0.115 Uiso 0.44(4) 1 calc R U P B 6
C21 C -0.2827(15) 0.308(2) 0.1109(6) 0.042(5) Uani 1 1 d . . . . .
H21 H -0.316849 0.324645 0.133675 0.051 Uiso 1 1 calc R U . . .
C22 C -0.1778(16) 0.305(2) 0.1101(6) 0.041(5) Uani 1 1 d . . . . .
H22 H -0.135493 0.317874 0.132854 0.049 Uiso 1 1 calc R U . . .
C23 C -0.2421(16) 0.260(2) 0.0415(6) 0.037(5) Uani 1 1 d . . . . .
C24 C -0.2478(14) 0.2280(18) 0.0014(6) 0.033(4) Uani 1 1 d . . . . .
C25 C -0.3147(16) 0.182(2) -0.0690(5) 0.038(4) Uani 1 1 d . . . . .
C26 C -0.2067(15) 0.184(2) -0.0699(6) 0.040(5) Uani 1 1 d . . . . .
C27A C -0.329(4) 0.206(5) -0.1497(12) 0.044(8) Uani 0.54(3) 1 d . . P C 3
H27A H -0.316379 0.295686 -0.149366 0.053 Uiso 0.54(3) 1 calc R U P C 3
C27B C -0.320(4) 0.123(6) -0.1519(14) 0.044(8) Uani 0.46(3) 1 d . . P C 4
H27B H -0.303888 0.034313 -0.153828 0.053 Uiso 0.46(3) 1 calc R U P C 4
C28A C -0.229(3) 0.141(4) -0.1509(11) 0.038(7) Uani 0.54(3) 1 d . U P C 3
H28A H -0.246793 0.052299 -0.151076 0.046 Uiso 0.54(3) 1 calc R U P C 3
C28B C -0.210(3) 0.213(5) -0.1495(13) 0.038(7) Uani 0.46(3) 1 d . . P C 4
H28B H -0.223944 0.302681 -0.150005 0.046 Uiso 0.46(3) 1 calc R U P C 4
C29 C -0.3978(16) 0.172(3) -0.1862(6) 0.052(6) Uani 1 1 d . . . . .
H29A H -0.465021 0.214265 -0.185749 0.077 Uiso 0.54(3) 1 calc R U P C 3
H29B H -0.362055 0.196836 -0.208957 0.077 Uiso 0.54(3) 1 calc R U P C 3
H29C H -0.409519 0.083502 -0.18687 0.077 Uiso 0.54(3) 1 calc R U P C 3
H29D H -0.46089 0.121329 -0.187787 0.077 Uiso 0.46(3) 1 calc R U P C 4
H29E H -0.416855 0.256949 -0.181288 0.077 Uiso 0.46(3) 1 calc R U P C 4
H29F H -0.363093 0.167037 -0.210385 0.077 Uiso 0.46(3) 1 calc R U P C 4
C30 C -0.1623(19) 0.161(3) -0.1871(6) 0.052(6) Uani 1 1 d . . . . .
H30A H -0.208747 0.183716 -0.209114 0.077 Uiso 0.54(3) 1 calc R U P C 3
H30B H -0.125785 0.084885 -0.19279 0.077 Uiso 0.54(3) 1 calc R U P C 3
H30C H -0.11112 0.225964 -0.181802 0.077 Uiso 0.54(3) 1 calc R U P C 3
H30D H -0.176852 0.073119 -0.189212 0.077 Uiso 0.46(3) 1 calc R U P C 4
H30E H -0.086616 0.174122 -0.185754 0.077 Uiso 0.46(3) 1 calc R U P C 4
H30F H -0.194009 0.203078 -0.209526 0.077 Uiso 0.46(3) 1 calc R U P C 4
O1 O 0.2746(9) 0.3177(12) 0.1678(4) 0.034(3) Uani 1 1 d . U . . .
F1 F 0.1359(9) 0.5023(13) 0.1737(4) 0.049(3) Uani 1 1 d . . . . .
F2 F -0.0183(8) 0.3309(12) 0.1870(4) 0.048(3) Uani 1 1 d . . . . .
F3 F 0.0806(8) 0.3184(14) 0.1237(4) 0.046(3) Uani 1 1 d . . . . .
F4 F 0.1728(9) 0.3291(13) 0.2303(4) 0.049(3) Uani 1 1 d . . . . .
F5 F 0.1318(9) 0.1450(14) 0.1789(4) 0.055(4) Uani 1 1 d . . . . .
F6 F 0.4284(8) 0.5027(12) 0.1734(4) 0.043(3) Uani 1 1 d . . . . .
F7 F 0.4197(10) 0.3261(14) 0.2302(4) 0.049(3) Uani 1 1 d . . . . .
F8 F 0.4655(8) 0.3190(14) 0.1213(4) 0.049(3) Uani 1 1 d . . . . .
F9 F 0.4322(10) 0.1446(13) 0.1766(5) 0.059(4) Uani 1 1 d . . . . .
F10 F 0.5837(8) 0.3300(13) 0.1860(3) 0.042(3) Uani 1 1 d . . . . .
S1 S 0.6270(4) -0.1162(5) -0.02701(15) 0.0391(11) Uani 1 1 d . . . . .
S2 S 0.8610(4) -0.1182(6) -0.02729(15) 0.0384(11) Uani 1 1 d . . . . .
S3 S 0.6430(3) -0.0534(5) 0.06535(14) 0.0349(11) Uani 1 1 d . . . . .
S4 S 0.8763(3) -0.0536(5) 0.06522(15) 0.0360(11) Uani 1 1 d . . . . .
S5 S 0.6331(4) 0.0103(6) 0.14833(15) 0.0410(12) Uani 1 1 d . . . . .
S6 S 0.9120(4) 0.0114(6) 0.14811(16) 0.0444(13) Uani 1 1 d . . . . .
S7 S 0.1407(5) 0.4682(6) 0.0420(2) 0.0545(15) Uani 1 1 d . . . . .
S8 S 0.3741(4) 0.4678(6) 0.0420(2) 0.0533(15) Uani 1 1 d . . . . .
S9 S 0.1273(4) 0.3992(6) -0.04963(18) 0.0452(13) Uani 1 1 d . . . . .
S10 S 0.3594(4) 0.3995(6) -0.04976(17) 0.0435(13) Uani 1 1 d . . . . .
S11 S 0.0902(4) 0.3738(7) -0.13408(19) 0.0523(15) Uani 1 1 d . . . . .
S12 S 0.3695(4) 0.3760(7) -0.13457(19) 0.0516(15) Uani 1 1 d . . . . .
S13 S -0.3525(3) 0.2785(5) 0.06737(14) 0.0319(10) Uani 1 1 d . . . . .
S14 S -0.1205(3) 0.2781(5) 0.06696(14) 0.0319(10) Uani 1 1 d . . . . .
S15 S -0.3685(3) 0.2121(5) -0.02446(14) 0.0326(10) Uani 1 1 d . . . . .
S16 S -0.1367(3) 0.2102(5) -0.02527(15) 0.0348(11) Uani 1 1 d . . . . .
S17 S -0.4074(4) 0.1633(6) -0.10841(15) 0.0432(12) Uani 1 1 d . . . . .
S18 S -0.1284(4) 0.1618(6) -0.10897(15) 0.0426(12) Uani 1 1 d . . . . .
TA1 Ta 0.13599(6) 0.32411(10) 0.17689(3) 0.0323(2) Uani 1 1 d . . . . .
TA2 Ta 0.43127(6) 0.32306(11) 0.17622(3) 0.0339(2) Uani 1 1 d . . . . .



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

_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
C1 C2 1.31(3) . ?
C1 S1 1.76(2) . ?
C1 H1 0.93 . ?
C2 S2 1.72(2) . ?
C2 H2 0.93 . ?
C3 C4 1.35(3) . ?
C3 S2 1.732(18) . ?
C3 S1 1.766(18) . ?
C4 S3 1.722(19) . ?
C4 S4 1.76(2) . ?
C5 C6 1.35(3) . ?
C5 S3 1.74(2) . ?
C5 S5 1.750(18) . ?
C6 S6 1.729(19) . ?
C6 S4 1.747(19) . ?
C7A C8A 1.44(6) . ?
C7A C9 1.46(4) . ?
C7A S5 1.88(4) . ?
C7A H7A 0.98 . ?
C7B C9 1.58(5) . ?
C7B S5 1.71(5) . ?
C7B C8B 1.75(7) . ?
C7B H7B 0.98 . ?
C8A C10 1.65(4) . ?
C8A S6 1.89(5) . ?
C8A H8A 0.98 . ?
C8B C10 1.45(6) . ?
C8B S6 1.83(6) . ?
C8B H8B 0.98 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C9 H9D 0.96 . ?
C9 H9E 0.96 . ?
C9 H9F 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C10 H10D 0.96 . ?
C10 H10E 0.96 . ?
C10 H10F 0.96 . ?
C11 C12 1.34(4) . ?
C11 S8 1.73(2) . ?
C11 S7 1.75(2) . ?
C12 S9 1.73(3) . ?
C12 S10 1.74(2) . ?
C13 C14 1.34(4) . ?
C13 S7 1.74(3) . ?
C13 H13 0.93 . ?
C14 S8 1.73(3) . ?
C14 H14 0.93 . ?
C15 C16 1.36(3) . ?
C15 S11 1.71(2) . ?
C15 S9 1.78(3) . ?
C16 S12 1.70(3) . ?
C16 S10 1.76(3) . ?
C17A C18A 1.51(6) . ?
C17A C19 1.56(4) . ?
C17A S11 1.85(4) . ?
C17A H17A 0.98 . ?
C17B C18B 1.47(7) . ?
C17B C19 1.53(5) . ?
C17B S11 1.75(5) . ?
C17B H17B 0.98 . ?
C18A C20 1.44(5) . ?
C18A S12 1.75(5) . ?
C18A H18A 0.98 . ?
C18B C20 1.61(6) . ?
C18B S12 1.92(6) . ?
C18B H18B 0.98 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C19 H19D 0.96 . ?
C19 H19E 0.96 . ?
C19 H19F 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C20 H20D 0.96 . ?
C20 H20E 0.96 . ?
C20 H20F 0.96 . ?
C21 C22 1.32(3) . ?
C21 S13 1.72(2) . ?
C21 H21 0.93 . ?
C22 S14 1.71(2) . ?
C22 H22 0.93 . ?
C23 C24 1.41(3) . ?
C23 S13 1.700(18) . ?
C23 S14 1.73(2) . ?
C24 S15 1.721(19) . ?
C24 S16 1.72(2) . ?
C25 C26 1.36(3) . ?
C25 S15 1.734(18) . ?
C25 S17 1.75(2) . ?
C26 S18 1.72(2) . ?
C26 S16 1.75(2) . ?
C27A C28A 1.44(6) . ?
C27A C29 1.52(5) . ?
C27A S17 1.83(4) . ?
C27A H27A 0.98 . ?
C27B C29 1.58(6) . ?
C27B C28B 1.68(7) . ?
C27B S17 1.95(5) . ?
C27B H27B 0.98 . ?
C28A C30 1.55(4) . ?
C28A S18 1.87(4) . ?
C28A H28A 0.98 . ?
C28B C30 1.56(5) . ?
C28B S18 1.77(5) . ?
C28B H28B 0.98 . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C29 H29D 0.96 . ?
C29 H29E 0.96 . ?
C29 H29F 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C30 H30D 0.96 . ?
C30 H30E 0.96 . ?
C30 H30F 0.96 . ?
O1 TA1 1.788(13) . ?
O1 TA2 1.974(11) . ?
F1 TA1 1.915(14) . ?
F2 TA1 1.989(9) . ?
F3 TA1 1.918(13) . ?
F4 TA1 1.863(14) . ?
F5 TA1 1.923(15) . ?
F6 TA2 1.930(13) . ?
F7 TA2 1.865(12) . ?
F8 TA2 1.955(13) . ?
F9 TA2 1.915(14) . ?
F10 TA2 1.927(10) . ?

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
C2 C1 S1 118.2(18) . . ?
C2 C1 H1 120.9 . . ?
S1 C1 H1 120.9 . . ?
C1 C2 S2 117.9(17) . . ?
C1 C2 H2 121.1 . . ?
S2 C2 H2 121.1 . . ?
C4 C3 S2 124.6(14) . . ?
C4 C3 S1 120.9(14) . . ?
S2 C3 S1 114.4(12) . . ?
C3 C4 S3 124.2(15) . . ?
C3 C4 S4 120.8(14) . . ?
S3 C4 S4 114.8(12) . . ?
C6 C5 S3 117.7(14) . . ?
C6 C5 S5 127.8(17) . . ?
S3 C5 S5 114.4(11) . . ?
C5 C6 S6 128.5(15) . . ?
C5 C6 S4 116.1(14) . . ?
S6 C6 S4 115.3(10) . . ?
C8A C7A C9 112(4) . . ?
C8A C7A S5 109(3) . . ?
C9 C7A S5 104(2) . . ?
C8A C7A H7A 110.4 . . ?
C9 C7A H7A 110.4 . . ?
S5 C7A H7A 110.4 . . ?
C9 C7B S5 107(3) . . ?
C9 C7B C8B 100(3) . . ?
S5 C7B C8B 116(3) . . ?
C9 C7B H7B 110.9 . . ?
S5 C7B H7B 110.9 . . ?
C8B C7B H7B 110.9 . . ?
C7A C8A C10 110(3) . . ?
C7A C8A S6 119(4) . . ?
C10 C8A S6 97(2) . . ?
C7A C8A H8A 110.3 . . ?
C10 C8A H8A 110.3 . . ?
S6 C8A H8A 110.3 . . ?
C10 C8B C7B 115(5) . . ?
C10 C8B S6 107(4) . . ?
C7B C8B S6 107(3) . . ?
C10 C8B H8B 109.1 . . ?
C7B C8B H8B 109.1 . . ?
S6 C8B H8B 109.1 . . ?
C7A C9 H9A 109.5 . . ?
C7A C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7A C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7B C9 H9D 109.5 . . ?
C7B C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
C7B C9 H9F 109.5 . . ?
H9D C9 H9F 109.5 . . ?
H9E C9 H9F 109.5 . . ?
C8A C10 H10A 109.5 . . ?
C8A C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8A C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8B C10 H10D 109.5 . . ?
C8B C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C8B C10 H10F 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C12 C11 S8 123.4(18) . . ?
C12 C11 S7 122.0(18) . . ?
S8 C11 S7 114.6(15) . . ?
C11 C12 S9 123.4(18) . . ?
C11 C12 S10 122.2(19) . . ?
S9 C12 S10 114.4(17) . . ?
C14 C13 S7 117(2) . . ?
C14 C13 H13 121.3 . . ?
S7 C13 H13 121.3 . . ?
C13 C14 S8 117(2) . . ?
C13 C14 H14 121.4 . . ?
S8 C14 H14 121.4 . . ?
C16 C15 S11 130(2) . . ?
C16 C15 S9 116.1(18) . . ?
S11 C15 S9 113.9(12) . . ?
C15 C16 S12 128(2) . . ?
C15 C16 S10 116(2) . . ?
S12 C16 S10 115.5(12) . . ?
C18A C17A C19 115(3) . . ?
C18A C17A S11 117(3) . . ?
C19 C17A S11 100(2) . . ?
C18A C17A H17A 107.9 . . ?
C19 C17A H17A 107.9 . . ?
S11 C17A H17A 107.9 . . ?
C18B C17B C19 106(4) . . ?
C18B C17B S11 115(4) . . ?
C19 C17B S11 106(3) . . ?
C18B C17B H17B 109.9 . . ?
C19 C17B H17B 109.9 . . ?
S11 C17B H17B 109.9 . . ?
C20 C18A C17A 114(4) . . ?
C20 C18A S12 111(3) . . ?
C17A C18A S12 117(3) . . ?
C20 C18A H18A 104.2 . . ?
C17A C18A H18A 104.2 . . ?
S12 C18A H18A 104.2 . . ?
C17B C18B C20 113(5) . . ?
C17B C18B S12 115(4) . . ?
C20 C18B S12 96(3) . . ?
C17B C18B H18B 110.5 . . ?
C20 C18B H18B 110.5 . . ?
S12 C18B H18B 110.5 . . ?
C17A C19 H19A 109.5 . . ?
C17A C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17A C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17B C19 H19D 109.5 . . ?
C17B C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C17B C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C18A C20 H20A 109.5 . . ?
C18A C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18A C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18B C20 H20D 109.5 . . ?
C18B C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C18B C20 H20F 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C22 C21 S13 116.1(18) . . ?
C22 C21 H21 122 . . ?
S13 C21 H21 122 . . ?
C21 C22 S14 119.5(18) . . ?
C21 C22 H22 120.3 . . ?
S14 C22 H22 120.3 . . ?
C24 C23 S13 122.5(15) . . ?
C24 C23 S14 120.9(14) . . ?
S13 C23 S14 116.5(11) . . ?
C23 C24 S15 121.3(15) . . ?
C23 C24 S16 123.0(14) . . ?
S15 C24 S16 115.6(12) . . ?
C26 C25 S15 117.2(15) . . ?
C26 C25 S17 127.3(15) . . ?
S15 C25 S17 115.3(11) . . ?
C25 C26 S18 129.1(16) . . ?
C25 C26 S16 115.8(15) . . ?
S18 C26 S16 115.0(11) . . ?
C28A C27A C29 109(4) . . ?
C28A C27A S17 114(3) . . ?
C29 C27A S17 106(3) . . ?
C28A C27A H27A 109.2 . . ?
C29 C27A H27A 109.2 . . ?
S17 C27A H27A 109.2 . . ?
C29 C27B C28B 109(4) . . ?
C29 C27B S17 98(3) . . ?
C28B C27B S17 110(3) . . ?
C29 C27B H27B 113 . . ?
C28B C27B H27B 113 . . ?
S17 C27B H27B 113 . . ?
C27A C28A C30 118(3) . . ?
C27A C28A S18 118(3) . . ?
C30 C28A S18 103(2) . . ?
C27A C28A H28A 105.3 . . ?
C30 C28A H28A 105.3 . . ?
S18 C28A H28A 105.3 . . ?
C30 C28B C27B 96(3) . . ?
C30 C28B S18 108(3) . . ?
C27B C28B S18 108(4) . . ?
C30 C28B H28B 114.5 . . ?
C27B C28B H28B 114.5 . . ?
S18 C28B H28B 114.5 . . ?
C27A C29 H29A 109.5 . . ?
C27A C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27A C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27B C29 H29D 109.5 . . ?
C27B C29 H29E 109.5 . . ?
H29D C29 H29E 109.5 . . ?
C27B C29 H29F 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C28A C30 H30A 109.5 . . ?
C28A C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28A C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28B C30 H30D 109.5 . . ?
C28B C30 H30E 109.5 . . ?
H30D C30 H30E 109.5 . . ?
C28B C30 H30F 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
TA1 O1 TA2 161.1(8) . . ?
C1 S1 C3 93.6(10) . . ?
C2 S2 C3 95.8(10) . . ?
C4 S3 C5 95.8(9) . . ?
C6 S4 C4 95.7(9) . . ?
C7B S5 C5 104.9(16) . . ?
C5 S5 C7A 104.7(13) . . ?
C6 S6 C8B 107.0(18) . . ?
C6 S6 C8A 101.4(14) . . ?
C13 S7 C11 94.8(13) . . ?
C14 S8 C11 95.7(13) . . ?
C12 S9 C15 96.5(11) . . ?
C12 S10 C16 96.7(12) . . ?
C15 S11 C17B 104.3(17) . . ?
C15 S11 C17A 100.4(14) . . ?
C16 S12 C18A 105.8(17) . . ?
C16 S12 C18B 99.1(19) . . ?
C23 S13 C21 94.8(10) . . ?
C22 S14 C23 93.1(9) . . ?
C24 S15 C25 95.5(10) . . ?
C24 S16 C26 95.8(9) . . ?
C25 S17 C27A 102.0(15) . . ?
C25 S17 C27B 103.7(17) . . ?
C26 S18 C28B 103.8(16) . . ?
C26 S18 C28A 103.0(14) . . ?
O1 TA1 F4 89.0(6) . . ?
O1 TA1 F1 91.5(5) . . ?
F4 TA1 F1 91.5(6) . . ?
O1 TA1 F3 97.9(5) . . ?
F4 TA1 F3 173.1(5) . . ?
F1 TA1 F3 88.8(6) . . ?
O1 TA1 F5 89.8(5) . . ?
F4 TA1 F5 89.9(6) . . ?
F1 TA1 F5 178.0(5) . . ?
F3 TA1 F5 89.6(6) . . ?
O1 TA1 F2 179.9(7) . . ?
F4 TA1 F2 91.1(5) . . ?
F1 TA1 F2 88.6(5) . . ?
F3 TA1 F2 82.0(5) . . ?
F5 TA1 F2 90.1(5) . . ?
F7 TA2 F9 90.6(7) . . ?
F7 TA2 F10 87.7(5) . . ?
F9 TA2 F10 91.8(6) . . ?
F7 TA2 F6 91.7(6) . . ?
F9 TA2 F6 177.5(6) . . ?
F10 TA2 F6 89.2(5) . . ?
F7 TA2 F8 171.8(5) . . ?
F9 TA2 F8 89.1(7) . . ?
F10 TA2 F8 84.1(5) . . ?
F6 TA2 F8 88.8(6) . . ?
F7 TA2 O1 90.8(6) . . ?
F9 TA2 O1 88.7(5) . . ?
F10 TA2 O1 178.4(6) . . ?
F6 TA2 O1 90.4(5) . . ?
F8 TA2 O1 97.4(5) . . ?

####################################################################### 
# 
# 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_sad_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1999623'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;

_audit_creation_date             2019-05-14T12:16:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '3(C10 H8 S8), F10 O Ta2'
_chemical_formula_sum            'C30 H24 F10 O S24 Ta2'
_chemical_formula_weight         1721.83

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   12.6150(10)
_cell_length_b                   11.9840(10)
_cell_length_c                   16.7470(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.234(9)
_cell_angle_gamma                90
_cell_volume                     2531.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3748
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      27.509

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

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.022
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_F_000             1664

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

_exptl_absorpt_coefficient_mu    5.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_T_max  0.888

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1866
_diffrn_reflns_av_unetI/netI     0.2414
_diffrn_reflns_number            27701
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             5792
_reflns_number_gt                2400
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5792
_refine_ls_number_parameters     311
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2169
_refine_ls_R_factor_gt           0.065
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.074
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.168

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

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 0 '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 0.006 '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'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.7469(6) -0.0002(8) 0.4060(4) 0.0271(19) Uani 1 1 d . . . . .
C2 C 0.7003(6) 0.0006(9) 0.4791(4) 0.032(2) Uani 1 1 d . . . . .
C3 C 0.8153(6) -0.0567(10) 0.2655(5) 0.035(3) Uani 1 1 d . . . . .
C4 C 0.8131(6) 0.0556(9) 0.2648(5) 0.033(2) Uani 1 1 d . . . . .
C5 C 0.6039(6) -0.0530(10) 0.6087(5) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.6033(6) 0.0604(9) 0.6091(5) 0.039(3) Uani 1 1 d . . . . .
C7 C 0.7882(8) -0.0530(9) 0.1071(5) 0.057(3) Uani 1 1 d . . . . .
H7A H 0.791445 -0.091826 0.056386 0.068 Uiso 1 1 calc R U . . .
H7B H 0.714065 -0.039656 0.118836 0.068 Uiso 1 1 calc R U . . .
C8 C 0.8408(8) 0.0542(9) 0.0984(6) 0.057(3) Uani 1 1 d . . . . .
H8A H 0.806317 0.09437 0.055275 0.069 Uiso 1 1 calc R U . . .
H8B H 0.9134 0.040521 0.082317 0.069 Uiso 1 1 calc R U . . .
C9A C 0.548(3) -0.058(3) 0.7569(19) 0.037(4) Uani 0.319(19) 1 d . U P A 1
H9A H 0.618008 -0.028718 0.767409 0.045 Uiso 0.319(19) 1 calc R U P A 1
H9B H 0.523743 -0.097043 0.804145 0.045 Uiso 0.319(19) 1 calc R U P A 1
C9B C 0.4851(16) -0.0495(14) 0.7486(9) 0.037(4) Uani 0.681(19) 1 d . . P A 2
H9C H 0.412367 -0.042345 0.730335 0.045 Uiso 0.681(19) 1 calc R U P A 2
H9D H 0.482947 -0.085277 0.800508 0.045 Uiso 0.681(19) 1 calc R U P A 2
C10A C 0.462(4) 0.051(4) 0.736(2) 0.061(5) Uani 0.319(19) 1 d . U P A 1
H10A H 0.437746 0.085981 0.784913 0.073 Uiso 0.319(19) 1 calc R U P A 1
H10B H 0.401511 0.025371 0.705615 0.073 Uiso 0.319(19) 1 calc R U P A 1
C10B C 0.5272(18) 0.0649(16) 0.7606(10) 0.061(5) Uani 0.681(19) 1 d . . P A 2
H10C H 0.595349 0.058595 0.787189 0.073 Uiso 0.681(19) 1 calc R U P A 2
H10D H 0.47996 0.103583 0.796817 0.073 Uiso 0.681(19) 1 calc R U P A 2
C11 C 0.9759(6) -0.0001(9) 0.5373(4) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.9017(6) -0.0603(9) 0.6746(6) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.8980(6) 0.0539(10) 0.6729(5) 0.042(3) Uani 1 1 d . . . . .
C14 C 0.8240(10) -0.0585(12) 0.8293(7) 0.088(4) Uani 1 1 d . . . . .
H14A H 0.747128 -0.056169 0.830931 0.106 Uiso 1 1 calc R U . . .
H14B H 0.847184 -0.094711 0.878151 0.106 Uiso 1 1 calc R U . . .
C15 C 0.8611(9) 0.0570(11) 0.8330(6) 0.079(4) Uani 1 1 d . . . . .
H15A H 0.935494 0.055206 0.847985 0.095 Uiso 1 1 calc R U . . .
H15B H 0.823647 0.093371 0.87629 0.095 Uiso 1 1 calc R U . . .
F1 F 1.0646(4) 0.6797(6) 0.0924(3) 0.078(2) Uani 1 1 d . . . . .
F2 F 0.8588(4) 0.6506(6) 0.0602(3) 0.0781(18) Uani 1 1 d . . . . .
F3 F 0.9672(5) 0.8167(4) -0.0046(4) 0.0963(19) Uani 1 1 d . . . . .
F4 F 0.9026(4) 0.6540(8) -0.0954(3) 0.099(2) Uani 1 1 d . . . . .
F5 F 1.1085(4) 0.6719(6) -0.0635(3) 0.0768(18) Uani 1 1 d . . . . .
O1 O 1 0.5 0 0.080(3) Uani 1 2 d S . P . .
S1 S 0.77792(17) -0.1239(2) 0.35556(13) 0.0389(7) Uani 1 1 d . . . . .
S2 S 0.77512(17) 0.1220(2) 0.35369(14) 0.0400(7) Uani 1 1 d . . . . .
S3 S 0.66960(17) -0.1219(2) 0.53104(13) 0.0390(7) Uani 1 1 d . . . . .
S4 S 0.66601(17) 0.1234(2) 0.52816(14) 0.0406(7) Uani 1 1 d . . . . .
S5 S 0.84247(18) -0.1445(3) 0.18431(14) 0.0486(7) Uani 1 1 d . . . . .
S6 S 0.84329(18) 0.1449(3) 0.18636(13) 0.0495(7) Uani 1 1 d . . . . .
S7 S 0.5513(2) -0.1433(3) 0.68145(16) 0.0614(8) Uani 1 1 d . . . . .
S8 S 0.54353(19) 0.1474(3) 0.67752(15) 0.0609(8) Uani 1 1 d . . . . .
S9 S 0.95126(19) -0.1220(2) 0.58904(15) 0.0455(8) Uani 1 1 d . . . . .
S10 S 0.94552(19) 0.1210(2) 0.58732(15) 0.0474(8) Uani 1 1 d . . . . .
S11 S 0.8594(2) -0.1480(3) 0.74894(16) 0.0669(8) Uani 1 1 d . . . . .
S12 S 0.8494(2) 0.1440(3) 0.74755(16) 0.0606(8) Uani 1 1 d . . . . .
TA1 Ta 0.98447(3) 0.65749(3) -0.00162(3) 0.04082(15) Uani 1 1 d . . . . .



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

_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
C1 C2 1.360(8) . ?
C1 S2 1.745(9) . ?
C1 S1 1.750(9) . ?
C2 S4 1.742(9) . ?
C2 S3 1.750(10) . ?
C3 C4 1.346(10) . ?
C3 S5 1.754(10) . ?
C3 S1 1.775(9) . ?
C4 S6 1.738(9) . ?
C4 S2 1.757(10) . ?
C5 C6 1.359(10) . ?
C5 S3 1.752(9) . ?
C5 S7 1.761(9) . ?
C6 S8 1.725(10) . ?
C6 S4 1.744(9) . ?
C7 C8 1.453(11) . ?
C7 S5 1.826(9) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 S6 1.830(10) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9A S7 1.63(3) . ?
C9A C10A 1.72(6) . ?
C9A H9A 0.97 . ?
C9A H9B 0.97 . ?
C9B C10B 1.48(2) . ?
C9B S7 1.798(16) . ?
C9B H9C 0.97 . ?
C9B H9D 0.97 . ?
C10A S8 1.83(4) . ?
C10A H10A 0.97 . ?
C10A H10B 0.97 . ?
C10B S8 1.720(17) . ?
C10B H10C 0.97 . ?
C10B H10D 0.97 . ?
C11 C11 1.392(13) 3_756 ?
C11 S10 1.720(10) . ?
C11 S9 1.727(10) . ?
C12 C13 1.370(10) . ?
C12 S11 1.716(10) . ?
C12 S9 1.731(10) . ?
C13 S10 1.751(10) . ?
C13 S12 1.764(11) . ?
C14 C15 1.463(13) . ?
C14 S11 1.780(12) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 S12 1.777(12) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
F1 TA1 1.886(5) . ?
F2 TA1 1.899(4) . ?
F3 TA1 1.921(5) . ?
F4 TA1 1.877(5) . ?
F5 TA1 1.888(4) . ?
O1 TA1 1.8976(4) 3_765 ?
O1 TA1 1.8976(4) . ?

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
C2 C1 S2 122.4(8) . . ?
C2 C1 S1 122.6(8) . . ?
S2 C1 S1 115.0(4) . . ?
C1 C2 S4 122.7(8) . . ?
C1 C2 S3 122.6(8) . . ?
S4 C2 S3 114.7(4) . . ?
C4 C3 S5 126.7(8) . . ?
C4 C3 S1 117.0(8) . . ?
S5 C3 S1 116.1(7) . . ?
C3 C4 S6 128.1(9) . . ?
C3 C4 S2 116.9(8) . . ?
S6 C4 S2 115.0(6) . . ?
C6 C5 S3 118.5(8) . . ?
C6 C5 S7 127.5(8) . . ?
S3 C5 S7 113.9(7) . . ?
C5 C6 S8 127.6(8) . . ?
C5 C6 S4 115.2(8) . . ?
S8 C6 S4 117.1(6) . . ?
C8 C7 S5 115.6(7) . . ?
C8 C7 H7A 108.4 . . ?
S5 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
S5 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 S6 116.8(8) . . ?
C7 C8 H8A 108.1 . . ?
S6 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
S6 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
S7 C9A C10A 110(3) . . ?
S7 C9A H9A 109.7 . . ?
C10A C9A H9A 109.7 . . ?
S7 C9A H9B 109.7 . . ?
C10A C9A H9B 109.7 . . ?
H9A C9A H9B 108.2 . . ?
C10B C9B S7 119.7(14) . . ?
C10B C9B H9C 107.4 . . ?
S7 C9B H9C 107.4 . . ?
C10B C9B H9D 107.4 . . ?
S7 C9B H9D 107.4 . . ?
H9C C9B H9D 106.9 . . ?
C9A C10A S8 104(3) . . ?
C9A C10A H10A 111 . . ?
S8 C10A H10A 111 . . ?
C9A C10A H10B 111 . . ?
S8 C10A H10B 111 . . ?
H10A C10A H10B 109 . . ?
C9B C10B S8 117.8(14) . . ?
C9B C10B H10C 107.9 . . ?
S8 C10B H10C 107.9 . . ?
C9B C10B H10D 107.9 . . ?
S8 C10B H10D 107.9 . . ?
H10C C10B H10D 107.2 . . ?
C11 C11 S10 122.3(11) 3_756 . ?
C11 C11 S9 122.2(11) 3_756 . ?
S10 C11 S9 115.4(4) . . ?
C13 C12 S11 128.0(9) . . ?
C13 C12 S9 114.9(8) . . ?
S11 C12 S9 117.0(7) . . ?
C12 C13 S10 117.7(8) . . ?
C12 C13 S12 127.5(9) . . ?
S10 C13 S12 114.8(7) . . ?
C15 C14 S11 121.4(10) . . ?
C15 C14 H14A 107 . . ?
S11 C14 H14A 107 . . ?
C15 C14 H14B 107 . . ?
S11 C14 H14B 107 . . ?
H14A C14 H14B 106.7 . . ?
C14 C15 S12 119.7(10) . . ?
C14 C15 H15A 107.4 . . ?
S12 C15 H15A 107.4 . . ?
C14 C15 H15B 107.4 . . ?
S12 C15 H15B 107.4 . . ?
H15A C15 H15B 106.9 . . ?
TA1 O1 TA1 180.00(2) 3_765 . ?
C1 S1 C3 95.0(5) . . ?
C1 S2 C4 95.8(4) . . ?
C2 S3 C5 94.6(4) . . ?
C2 S4 C6 96.6(5) . . ?
C3 S5 C7 96.5(5) . . ?
C4 S6 C8 103.8(5) . . ?
C9A S7 C5 99.3(13) . . ?
C5 S7 C9B 103.1(6) . . ?
C10B S8 C6 104.1(7) . . ?
C6 S8 C10A 102.8(14) . . ?
C11 S9 C12 96.9(5) . . ?
C11 S10 C13 95.1(5) . . ?
C12 S11 C14 105.1(6) . . ?
C13 S12 C15 100.6(6) . . ?
F4 TA1 F1 173.2(3) . . ?
F4 TA1 F5 89.8(3) . . ?
F1 TA1 F5 90.2(2) . . ?
F4 TA1 O1 92.6(3) . . ?
F1 TA1 O1 94.2(2) . . ?
F5 TA1 O1 90.7(2) . . ?
F4 TA1 F2 89.8(2) . . ?
F1 TA1 F2 89.9(2) . . ?
F5 TA1 F2 177.2(2) . . ?
O1 TA1 F2 92.0(2) . . ?
F4 TA1 F3 86.5(3) . . ?
F1 TA1 F3 86.7(3) . . ?
F5 TA1 F3 89.4(3) . . ?
O1 TA1 F3 179.1(2) . . ?
F2 TA1 F3 87.8(3) . . ?

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

data_nm121e50
_database_code_depnum_ccdc_archive 'CCDC 1999626'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;

_audit_creation_date             2019-03-20T15:48:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '3(C10 H10 S6), F10 O Ta2'
_chemical_formula_sum            'C30 H30 F10 O S18 Ta2'
_chemical_formula_weight         1535.52
_chemical_absolute_configuration rmad

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.8773(2)
_cell_length_b                   12.6267(2)
_cell_length_c                   34.4236(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4727.89(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    295.0(3)
_cell_measurement_reflns_used    9337
_cell_measurement_theta_min      3.682
_cell_measurement_theta_max      73.159

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

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.027
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_F_000             2968

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

_exptl_absorpt_coefficient_mu    16.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.58852
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      295.0(3)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_number            29625
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.567
_diffrn_reflns_theta_max         73.496
_diffrn_reflns_theta_full        73.496
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_coverage         0.757
_reflns_number_total             9266
_reflns_number_gt                7849
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+6.9696P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9266
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2819 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.039(11)
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.119

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.0959(10) 0.4682(11) 0.2501(4) 0.052(3) Uani 1 1 d . . . . .
C2 C 0.0707(10) 0.4687(10) 0.2887(3) 0.047(2) Uani 1 1 d . . . . .
C3 C 0.1345(15) 0.4134(16) 0.1803(5) 0.073(5) Uani 1 1 d . . . . .
H3 H 0.144444 0.374041 0.157671 0.088 Uiso 1 1 calc R U . . .
C4 C 0.1353(14) 0.5183(16) 0.1791(5) 0.074(5) Uani 1 1 d . . . . .
H4 H 0.148256 0.55502 0.156015 0.088 Uiso 1 1 calc R U . . .
C5 C 0.0297(12) 0.4159(9) 0.3594(4) 0.048(3) Uani 1 1 d . . . . .
C6 C 0.0229(11) 0.5242(10) 0.3594(4) 0.048(3) Uani 1 1 d . . . . .
C7 C -0.0692(13) 0.4170(11) 0.4351(4) 0.059(3) Uani 1 1 d . . . . .
H7 H -0.155578 0.428577 0.428197 0.071 Uiso 1 1 calc R U . . .
C8 C -0.0067(12) 0.5231(12) 0.4396(4) 0.059(3) Uani 1 1 d . . . . .
H8 H 0.080471 0.510093 0.445005 0.071 Uiso 1 1 calc R U . . .
C9 C -0.063(2) 0.3476(14) 0.4711(5) 0.082(5) Uani 1 1 d . . . . .
H9A H 0.020892 0.336092 0.478122 0.123 Uiso 1 1 calc R U . . .
H9B H -0.10203 0.280767 0.465733 0.123 Uiso 1 1 calc R U . . .
H9C H -0.105528 0.382018 0.492066 0.123 Uiso 1 1 calc R U . . .
C10 C -0.0584(16) 0.5886(14) 0.4729(4) 0.069(4) Uani 1 1 d . . . . .
H10A H -0.146592 0.585463 0.472352 0.103 Uiso 1 1 calc R U . . .
H10B H -0.032285 0.660843 0.470147 0.103 Uiso 1 1 calc R U . . .
H10C H -0.029066 0.560836 0.497115 0.103 Uiso 1 1 calc R U . . .
C11 C 1.0597(11) 0.5313(12) 0.7386(4) 0.059(3) Uani 1 1 d . . . . .
C12 C 1.0873(10) 0.5328(11) 0.7775(4) 0.056(3) Uani 1 1 d . . . . .
C13 C 1.0026(16) 0.477(2) 0.6705(6) 0.097(7) Uani 1 1 d . . . . .
H13 H 0.984333 0.43883 0.648182 0.116 Uiso 1 1 calc R U . . .
C14 C 1.0009(16) 0.584(2) 0.6707(6) 0.091(7) Uani 1 1 d . . . . .
H14 H 0.98049 0.62225 0.648527 0.109 Uiso 1 1 calc R U . . .
C15 C 1.1224(12) 0.4792(10) 0.8492(4) 0.051(3) Uani 1 1 d . . . . .
C16 C 1.1192(12) 0.5862(10) 0.8489(4) 0.054(3) Uani 1 1 d . . . . .
C17 C 1.0830(12) 0.4802(10) 0.9280(4) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.994334 0.491025 0.925025 0.071 Uiso 1 1 calc R U . . .
C18 C 1.1473(14) 0.5870(11) 0.9293(5) 0.070(4) Uani 1 1 d . . . . .
H18 H 1.235953 0.575822 0.932273 0.083 Uiso 1 1 calc R U . . .
C19 C 1.1074(19) 0.4118(14) 0.9646(5) 0.079(5) Uani 1 1 d . . . . .
H19A H 1.131856 0.456778 0.985733 0.118 Uiso 1 1 calc R U . . .
H19B H 1.171737 0.3619 0.9592 0.118 Uiso 1 1 calc R U . . .
H19C H 1.033774 0.374443 0.971543 0.118 Uiso 1 1 calc R U . . .
C20 C 1.100(2) 0.6540(15) 0.9633(5) 0.090(6) Uani 1 1 d . . . . .
H20A H 1.01358 0.665282 0.960537 0.135 Uiso 1 1 calc R U . . .
H20B H 1.142039 0.721008 0.963453 0.135 Uiso 1 1 calc R U . . .
H20C H 1.116218 0.617601 0.9873 0.135 Uiso 1 1 calc R U . . .
C21 C 0.7591(8) 0.5358(10) 0.7907(3) 0.043(2) Uani 1 1 d . . . . .
C22 C 0.7318(9) 0.5344(9) 0.7516(3) 0.044(2) Uani 1 1 d . . . . .
C23 C 0.8066(13) 0.4840(9) 0.8607(4) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.821476 0.446389 0.883405 0.062 Uiso 1 1 calc R U . . .
C24 C 0.8055(12) 0.5890(9) 0.8603(4) 0.050(3) Uani 1 1 d . . . . .
H24 H 0.820429 0.62782 0.882738 0.06 Uiso 1 1 calc R U . . .
C25 C 0.6882(12) 0.4805(8) 0.6807(3) 0.045(2) Uani 1 1 d . . . . .
C26 C 0.6912(13) 0.5873(9) 0.6807(4) 0.049(3) Uani 1 1 d . . . . .
C27 C 0.7095(12) 0.4810(9) 0.6007(4) 0.054(3) Uani 1 1 d . . . . .
H27 H 0.797817 0.496233 0.601198 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6380(14) 0.5846(11) 0.6006(4) 0.063(3) Uani 1 1 d . . . . .
H28 H 0.549812 0.568801 0.600253 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6797(19) 0.4143(12) 0.5653(4) 0.077(4) Uani 1 1 d . . . . .
H29A H 0.593345 0.41905 0.559731 0.115 Uiso 1 1 calc R U . . .
H29B H 0.701182 0.341811 0.570229 0.115 Uiso 1 1 calc R U . . .
H29C H 0.725662 0.439826 0.543367 0.115 Uiso 1 1 calc R U . . .
C30 C 0.6705(18) 0.6521(12) 0.5646(4) 0.074(4) Uani 1 1 d . . . . .
H30A H 0.757829 0.662922 0.563561 0.112 Uiso 1 1 calc R U . . .
H30B H 0.629773 0.719407 0.566278 0.112 Uiso 1 1 calc R U . . .
H30C H 0.644142 0.615992 0.54149 0.112 Uiso 1 1 calc R U . . .
F1 F 0.0074(7) 0.3892(7) 0.5771(4) 0.071(2) Uani 1 1 d . . . . .
F2 F 0.1776(11) 0.4196(7) 0.5204(2) 0.083(2) Uani 1 1 d . . . . .
F3 F 0.3571(7) 0.3881(6) 0.5734(4) 0.083(3) Uani 1 1 d . . . . .
F4 F 0.1877(11) 0.3448(6) 0.6274(2) 0.075(2) Uani 1 1 d . . . . .
F5 F 0.1837(13) 0.2454(7) 0.5610(3) 0.089(3) Uani 1 1 d . . . . .
F6 F 0.1743(13) 0.6658(8) 0.5219(2) 0.091(3) Uani 1 1 d . . . . .
F7 F 0.0057(7) 0.6793(7) 0.5784(4) 0.074(2) Uani 1 1 d . . . . .
F8 F 0.1714(8) 0.8371(4) 0.5660(2) 0.0564(18) Uani 1 1 d . . . . .
F9 F 0.1862(12) 0.7263(6) 0.6293(2) 0.078(2) Uani 1 1 d . . . . .
F10 F 0.3529(7) 0.6879(6) 0.5751(5) 0.092(3) Uani 1 1 d . . . . .
S1 S 0.1150(3) 0.3517(3) 0.22393(12) 0.0607(8) Uani 1 1 d . . . . .
S2 S 0.1108(3) 0.5833(3) 0.22276(11) 0.0603(8) Uani 1 1 d . . . . .
S3 S 0.0580(3) 0.3539(2) 0.31591(10) 0.0503(7) Uani 1 1 d . . . . .
S4 S 0.0509(3) 0.5857(2) 0.31477(10) 0.0501(7) Uani 1 1 d . . . . .
S5 S 0.0007(4) 0.3317(3) 0.39877(12) 0.0684(11) Uani 1 1 d . . . . .
S6 S -0.0159(4) 0.6090(3) 0.39711(11) 0.0610(9) Uani 1 1 d . . . . .
S7 S 1.0397(4) 0.4160(4) 0.71280(13) 0.0749(11) Uani 1 1 d . . . . .
S8 S 1.0368(4) 0.6461(4) 0.71248(14) 0.0767(11) Uani 1 1 d . . . . .
S9 S 1.1054(3) 0.4167(2) 0.80427(11) 0.0577(8) Uani 1 1 d . . . . .
S10 S 1.0994(3) 0.6474(2) 0.80426(11) 0.0581(8) Uani 1 1 d . . . . .
S11 S 1.1392(5) 0.3956(3) 0.88883(13) 0.0767(13) Uani 1 1 d . . . . .
S12 S 1.1202(4) 0.6720(3) 0.88795(12) 0.0667(10) Uani 1 1 d . . . . .
S13 S 0.7790(3) 0.4199(2) 0.81702(9) 0.0460(6) Uani 1 1 d . . . . .
S14 S 0.7758(3) 0.6511(2) 0.81687(9) 0.0460(6) Uani 1 1 d . . . . .
S15 S 0.7155(3) 0.4182(2) 0.72555(9) 0.0474(7) Uani 1 1 d . . . . .
S16 S 0.7140(3) 0.6492(2) 0.72505(9) 0.0473(7) Uani 1 1 d . . . . .
S17 S 0.6701(5) 0.3951(2) 0.64174(10) 0.0691(10) Uani 1 1 d . . . . .
S18 S 0.6711(5) 0.6722(2) 0.64153(10) 0.0643(9) Uani 1 1 d . . . . .
TA1 Ta 0.18224(6) 0.39195(4) 0.57446(2) 0.04831(14) Uani 1 1 d . . . . .
TA2 Ta 0.17907(6) 0.68504(4) 0.57553(2) 0.04816(15) Uani 1 1 d . . . . .
O1 O 0.1878(9) 0.5407(7) 0.5859(3) 0.071(3) Uani 1 1 d . . . . .



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

_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
C1 C2 1.358(17) . ?
C1 S1 1.737(14) . ?
C1 S2 1.739(13) . ?
C2 S3 1.731(13) . ?
C2 S4 1.742(12) . ?
C3 C4 1.32(2) . ?
C3 S1 1.706(18) . ?
C3 H3 0.93 . ?
C4 S2 1.734(18) . ?
C4 H4 0.93 . ?
C5 C6 1.370(17) . ?
C5 S3 1.717(13) . ?
C5 S5 1.751(13) . ?
C6 S6 1.735(13) . ?
C6 S4 1.747(13) . ?
C7 C8 1.511(19) . ?
C7 C9 1.518(19) . ?
C7 S5 1.817(15) . ?
C7 H7 0.98 . ?
C8 C10 1.52(2) . ?
C8 S6 1.823(14) . ?
C8 H8 0.98 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.374(19) . ?
C11 S7 1.718(15) . ?
C11 S8 1.723(15) . ?
C12 S10 1.720(14) . ?
C12 S9 1.743(14) . ?
C13 C14 1.35(3) . ?
C13 S7 1.70(2) . ?
C13 H13 0.93 . ?
C14 S8 1.68(2) . ?
C14 H14 0.93 . ?
C15 C16 1.352(16) . ?
C15 S11 1.733(14) . ?
C15 S9 1.747(13) . ?
C16 S12 1.727(14) . ?
C16 S10 1.733(16) . ?
C17 C18 1.519(18) . ?
C17 C19 1.55(2) . ?
C17 S11 1.827(15) . ?
C17 H17 0.98 . ?
C18 C20 1.53(2) . ?
C18 S12 1.807(17) . ?
C18 H18 0.98 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C22 1.375(16) . ?
C21 S14 1.723(12) . ?
C21 S13 1.736(12) . ?
C22 S16 1.725(12) . ?
C22 S15 1.729(12) . ?
C23 C24 1.326(15) . ?
C23 S13 1.733(13) . ?
C23 H23 0.93 . ?
C24 S14 1.718(13) . ?
C24 H24 0.93 . ?
C25 C26 1.349(14) . ?
C25 S17 1.733(11) . ?
C25 S15 1.757(12) . ?
C26 S16 1.732(13) . ?
C26 S18 1.737(12) . ?
C27 C29 1.518(18) . ?
C27 C28 1.521(18) . ?
C27 S17 1.832(12) . ?
C27 H27 0.98 . ?
C28 C30 1.547(19) . ?
C28 S18 1.827(15) . ?
C28 H28 0.98 . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
F1 TA1 1.905(7) . ?
F2 TA1 1.894(8) . ?
F3 TA1 1.903(8) . ?
F4 TA1 1.917(8) . ?
F5 TA1 1.907(9) . ?
F6 TA2 1.864(8) . ?
F7 TA2 1.890(8) . ?
F8 TA2 1.950(5) . ?
F9 TA2 1.926(7) . ?
F10 TA2 1.891(8) . ?
TA1 O1 1.920(9) . ?
TA2 O1 1.859(9) . ?

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
C2 C1 S1 122.4(11) . . ?
C2 C1 S2 123.0(11) . . ?
S1 C1 S2 114.6(7) . . ?
C1 C2 S3 122.8(10) . . ?
C1 C2 S4 122.2(11) . . ?
S3 C2 S4 115.0(6) . . ?
C4 C3 S1 119.0(15) . . ?
C4 C3 H3 120.5 . . ?
S1 C3 H3 120.5 . . ?
C3 C4 S2 116.4(14) . . ?
C3 C4 H4 121.8 . . ?
S2 C4 H4 121.8 . . ?
C6 C5 S3 117.7(11) . . ?
C6 C5 S5 126.6(11) . . ?
S3 C5 S5 115.5(7) . . ?
C5 C6 S6 128.9(11) . . ?
C5 C6 S4 115.7(11) . . ?
S6 C6 S4 115.3(7) . . ?
C8 C7 C9 114.2(12) . . ?
C8 C7 S5 114.1(9) . . ?
C9 C7 S5 101.7(12) . . ?
C8 C7 H7 108.9 . . ?
C9 C7 H7 108.9 . . ?
S5 C7 H7 108.9 . . ?
C7 C8 C10 113.1(12) . . ?
C7 C8 S6 114.9(10) . . ?
C10 C8 S6 105.1(10) . . ?
C7 C8 H8 107.8 . . ?
C10 C8 H8 107.8 . . ?
S6 C8 H8 107.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S7 122.9(12) . . ?
C12 C11 S8 121.9(12) . . ?
S7 C11 S8 115.2(8) . . ?
C11 C12 S10 123.4(12) . . ?
C11 C12 S9 121.9(12) . . ?
S10 C12 S9 114.6(8) . . ?
C14 C13 S7 117.0(19) . . ?
C14 C13 H13 121.5 . . ?
S7 C13 H13 121.5 . . ?
C13 C14 S8 117.8(19) . . ?
C13 C14 H14 121.1 . . ?
S8 C14 H14 121.1 . . ?
C16 C15 S11 128.2(12) . . ?
C16 C15 S9 116.1(12) . . ?
S11 C15 S9 115.7(7) . . ?
C15 C16 S12 128.3(13) . . ?
C15 C16 S10 117.2(12) . . ?
S12 C16 S10 114.3(7) . . ?
C18 C17 C19 113.1(13) . . ?
C18 C17 S11 112.7(11) . . ?
C19 C17 S11 102.5(10) . . ?
C18 C17 H17 109.4 . . ?
C19 C17 H17 109.4 . . ?
S11 C17 H17 109.4 . . ?
C17 C18 C20 111.0(16) . . ?
C17 C18 S12 115.4(10) . . ?
C20 C18 S12 102.7(11) . . ?
C17 C18 H18 109.1 . . ?
C20 C18 H18 109.1 . . ?
S12 C18 H18 109.1 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S14 123.0(10) . . ?
C22 C21 S13 121.8(10) . . ?
S14 C21 S13 115.2(6) . . ?
C21 C22 S16 122.1(10) . . ?
C21 C22 S15 122.7(10) . . ?
S16 C22 S15 115.2(7) . . ?
C24 C23 S13 117.2(11) . . ?
C24 C23 H23 121.4 . . ?
S13 C23 H23 121.4 . . ?
C23 C24 S14 117.8(11) . . ?
C23 C24 H24 121.1 . . ?
S14 C24 H24 121.1 . . ?
C26 C25 S17 128.7(11) . . ?
C26 C25 S15 116.3(10) . . ?
S17 C25 S15 114.9(6) . . ?
C25 C26 S16 117.1(10) . . ?
C25 C26 S18 127.8(11) . . ?
S16 C26 S18 115.1(6) . . ?
C29 C27 C28 111.5(11) . . ?
C29 C27 S17 104.0(9) . . ?
C28 C27 S17 113.1(9) . . ?
C29 C27 H27 109.4 . . ?
C28 C27 H27 109.4 . . ?
S17 C27 H27 109.4 . . ?
C27 C28 C30 111.0(12) . . ?
C27 C28 S18 114.7(10) . . ?
C30 C28 S18 103.9(10) . . ?
C27 C28 H28 109 . . ?
C30 C28 H28 109 . . ?
S18 C28 H28 109 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 S1 C1 94.9(8) . . ?
C4 S2 C1 95.0(8) . . ?
C5 S3 C2 96.0(6) . . ?
C2 S4 C6 95.6(6) . . ?
C5 S5 C7 104.4(6) . . ?
C6 S6 C8 102.7(7) . . ?
C13 S7 C11 95.0(11) . . ?
C14 S8 C11 95.0(10) . . ?
C12 S9 C15 95.8(6) . . ?
C12 S10 C16 96.3(6) . . ?
C15 S11 C17 100.9(6) . . ?
C16 S12 C18 104.0(7) . . ?
C23 S13 C21 94.6(6) . . ?
C24 S14 C21 95.1(6) . . ?
C22 S15 C25 95.4(5) . . ?
C22 S16 C26 96.0(6) . . ?
C25 S17 C27 101.6(6) . . ?
C26 S18 C28 104.5(6) . . ?
F2 TA1 F3 90.7(6) . . ?
F2 TA1 F1 91.3(5) . . ?
F3 TA1 F1 177.0(4) . . ?
F2 TA1 F5 86.6(4) . . ?
F3 TA1 F5 87.8(5) . . ?
F1 TA1 F5 90.1(5) . . ?
F2 TA1 F4 172.5(4) . . ?
F3 TA1 F4 88.8(5) . . ?
F1 TA1 F4 88.9(5) . . ?
F5 TA1 F4 85.9(4) . . ?
F2 TA1 O1 91.2(4) . . ?
F3 TA1 O1 89.8(4) . . ?
F1 TA1 O1 92.3(4) . . ?
F5 TA1 O1 176.8(5) . . ?
F4 TA1 O1 96.2(4) . . ?
O1 TA2 F6 93.6(4) . . ?
O1 TA2 F7 90.2(4) . . ?
F6 TA2 F7 91.1(6) . . ?
O1 TA2 F10 88.2(4) . . ?
F6 TA2 F10 91.3(7) . . ?
F7 TA2 F10 177.2(5) . . ?
O1 TA2 F9 94.5(4) . . ?
F6 TA2 F9 171.8(4) . . ?
F7 TA2 F9 90.0(5) . . ?
F10 TA2 F9 87.8(6) . . ?
O1 TA2 F8 178.6(4) . . ?
F6 TA2 F8 87.7(4) . . ?
F7 TA2 F8 90.2(4) . . ?
F10 TA2 F8 91.3(4) . . ?
F9 TA2 F8 84.1(3) . . ?
TA2 O1 TA1 156.7(6) . . ?

