# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_kcd1174

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 2-{11-[4,5-bis(butylsulfanyl)-1,3-dithiolan-2-
ylidene]-5H,11H-indeno[1,2-b]fluoren-5-ylidene}-
4,5-bis(butylsulfanyl)-1,3-dithiolane 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H46 S8'
_chemical_formula_weight         807.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4030(6)
_cell_length_b                   9.0350(11)
_cell_length_c                   14.0030(13)
_cell_angle_alpha                103.453(9)
_cell_angle_beta                 106.211(12)
_cell_angle_gamma                94.229(10)
_cell_volume                     981.83(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    30687
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      30.06

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            30687
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         30.06
_reflns_number_total             5715
_reflns_number_gt                4968
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al.,  2003)'
_computing_structure_solution    'SIR92 (Altomare, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.0 (2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.4732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5715
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.16619(4) 0.24480(4) 0.22885(2) 0.02044(7) Uani 1 1 d . . .
S2 S 0.26501(4) -0.01186(3) 0.09989(2) 0.02085(7) Uani 1 1 d . . .
S3 S 0.37465(5) -0.16494(4) 0.27429(3) 0.02737(8) Uani 1 1 d . . .
S4 S 0.26617(4) 0.12868(4) 0.41749(2) 0.02506(8) Uani 1 1 d . . .
C5 C 0.06763(14) 0.37042(13) 0.02518(9) 0.0163(2) Uani 1 1 d . . .
C6 C 0.29337(15) -0.01463(14) 0.22763(9) 0.0195(2) Uani 1 1 d . . .
C7 C 0.18418(14) 0.16304(13) 0.10725(9) 0.0175(2) Uani 1 1 d . . .
C8 C 0.24877(15) 0.10460(14) 0.28743(9) 0.0201(2) Uani 1 1 d . . .
C9 C 0.09024(14) 0.26661(13) -0.13873(9) 0.0173(2) Uani 1 1 d . . .
C10 C 0.03900(14) 0.39484(13) -0.07485(9) 0.0165(2) Uani 1 1 d . . .
C11 C 0.20781(17) 0.00795(15) -0.22554(10) 0.0251(3) Uani 1 1 d . . .
H11 H 0.2515 -0.0740 -0.2527 0.030 Uiso 1 1 d R . .
C12 C 0.14395(17) 0.10592(15) -0.28489(10) 0.0238(3) Uani 1 1 d . . .
H12 H 0.1527 0.0793 -0.3543 0.029 Uiso 1 1 d R . .
C13 C 0.02663(15) 0.47818(14) 0.10039(9) 0.0182(2) Uani 1 1 d . . .
H13 H 0.0458 0.4722 0.1658 0.022 Uiso 1 1 d R . .
C14 C 0.15270(15) 0.16642(14) -0.07817(9) 0.0176(2) Uani 1 1 d . . .
C15 C 0.21292(17) 0.03605(15) -0.12270(10) 0.0231(2) Uani 1 1 d . . .
H15 H 0.2501 -0.0319 -0.0861 0.028 Uiso 1 1 d R . .
C16 C 0.13942(14) 0.22715(13) 0.02577(9) 0.0171(2) Uani 1 1 d . . .
C17 C 0.08537(16) 0.23704(15) -0.24135(9) 0.0212(2) Uani 1 1 d . . .
H17 H 0.0396 0.3027 -0.2782 0.025 Uiso 1 1 d R . .
C18 C 0.42321(16) -0.28895(15) 0.16754(10) 0.0225(2) Uani 1 1 d . . .
H18A H 0.5072 -0.2252 0.1447 0.027 Uiso 1 1 d R . .
H18B H 0.3279 -0.3241 0.1125 0.027 Uiso 1 1 d R . .
C19 C 0.49724(17) -0.41909(15) 0.20823(11) 0.0258(3) Uani 1 1 d . . .
H19A H 0.4188 -0.4774 0.2293 0.031 Uiso 1 1 d R . .
H19B H 0.5870 -0.3783 0.2671 0.031 Uiso 1 1 d R . .
C20 C 0.61073(18) 0.22441(17) 0.46109(11) 0.0276(3) Uani 1 1 d . . .
H20A H 0.6356 0.1356 0.4846 0.033 Uiso 1 1 d R . .
H20B H 0.6063 0.1979 0.3945 0.033 Uiso 1 1 d R . .
C21 C 0.45060(17) 0.27593(16) 0.47628(10) 0.0268(3) Uani 1 1 d . . .
H21A H 0.4479 0.2953 0.5473 0.032 Uiso 1 1 d R . .
H21B H 0.4196 0.3617 0.4482 0.032 Uiso 1 1 d R . .
C22 C 0.9219(2) 0.2979(2) 0.49836(14) 0.0387(4) Uani 1 1 d . . .
C23 C 0.76154(19) 0.34888(19) 0.51546(12) 0.0345(3) Uani 1 1 d . . .
H23A H 0.7430 0.4380 0.4979 0.041 Uiso 1 1 d R . .
H23B H 0.7652 0.3770 0.5870 0.041 Uiso 1 1 d R . .
C24 C 0.54892(19) -0.53416(17) 0.12912(13) 0.0335(3) Uani 1 1 d . . .
H24A H 0.6212 -0.4771 0.1031 0.040 Uiso 1 1 d R . .
H24B H 0.4465 -0.5850 0.0756 0.040 Uiso 1 1 d R . .
C25 C 0.6355(3) -0.6552(2) 0.1742(2) 0.0573(6) Uani 1 1 d . . .
H25A H 0.666(3) -0.721(3) 0.1245(19) 0.070(7) Uiso 1 1 d . . .
H25B H 0.562(3) -0.714(3) 0.1942(19) 0.068(7) Uiso 1 1 d . . .
H25C H 0.736(3) -0.607(3) 0.2322(18) 0.063(7) Uiso 1 1 d . . .
H22A H 1.019(3) 0.376(3) 0.5379(17) 0.054(6) Uiso 1 1 d . . .
H22B H 0.920(3) 0.283(2) 0.4269(16) 0.049(6) Uiso 1 1 d . . .
H22C H 0.936(3) 0.202(3) 0.5171(16) 0.050(6) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.7444(12) . ?
S1 C8 1.7476(12) . ?
S2 C6 1.7438(13) . ?
S2 C7 1.7580(12) . ?
S3 C6 1.7431(12) . ?
S3 C18 1.8125(13) . ?
S4 C8 1.7458(13) . ?
S4 C21 1.8230(15) . ?
C5 C13 1.3967(16) . ?
C5 C10 1.4255(16) . ?
C5 C16 1.4686(16) . ?
C6 C8 1.3480(17) . ?
C7 C16 1.3708(16) . ?
C9 C17 1.3874(16) . ?
C9 C14 1.4117(16) . ?
C9 C10 1.4609(15) . ?
C10 C13 1.3865(16) 2_565 ?
C11 C12 1.3876(19) . ?
C11 C15 1.3907(18) . ?
C11 H11 0.9025 . ?
C12 C17 1.3911(17) . ?
C12 H12 0.9707 . ?
C13 C10 1.3865(16) 2_565 ?
C13 H13 0.9000 . ?
C14 C15 1.3981(16) . ?
C14 C16 1.4697(16) . ?
C15 H15 0.9066 . ?
C17 H17 0.9118 . ?
C18 C19 1.5218(18) . ?
C18 H18A 1.0408 . ?
C18 H18B 0.9164 . ?
C19 C24 1.5153(19) . ?
C19 H19A 0.9634 . ?
C19 H19B 0.9240 . ?
C20 C21 1.5095(18) . ?
C20 C23 1.518(2) . ?
C20 H20A 0.9512 . ?
C20 H20B 0.8959 . ?
C21 H21A 0.9761 . ?
C21 H21B 0.9681 . ?
C22 C23 1.518(2) . ?
C22 H22A 0.97(2) . ?
C22 H22B 0.97(2) . ?
C22 H22C 0.96(2) . ?
C23 H23A 0.9074 . ?
C23 H23B 0.9649 . ?
C24 C25 1.518(3) . ?
C24 H24A 0.9651 . ?
C24 H24B 0.9667 . ?
C25 H25A 0.91(3) . ?
C25 H25B 0.93(3) . ?
C25 H25C 0.98(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 C8 96.96(6) . . ?
C6 S2 C7 96.95(6) . . ?
C6 S3 C18 105.22(6) . . ?
C8 S4 C21 99.94(6) . . ?
C13 C5 C10 118.68(10) . . ?
C13 C5 C16 132.92(11) . . ?
C10 C5 C16 108.40(10) . . ?
C8 C6 S3 122.26(10) . . ?
C8 C6 S2 116.53(9) . . ?
S3 C6 S2 121.21(7) . . ?
C16 C7 S1 123.91(9) . . ?
C16 C7 S2 123.39(9) . . ?
S1 C7 S2 112.71(7) . . ?
C6 C8 S4 125.20(10) . . ?
C6 C8 S1 116.83(10) . . ?
S4 C8 S1 117.97(7) . . ?
C17 C9 C14 121.40(11) . . ?
C17 C9 C10 129.97(11) . . ?
C14 C9 C10 108.64(10) . . ?
C13 C10 C5 122.73(10) 2_565 . ?
C13 C10 C9 129.28(11) 2_565 . ?
C5 C10 C9 107.98(10) . . ?
C12 C11 C15 121.55(12) . . ?
C12 C11 H11 120.0 . . ?
C15 C11 H11 118.4 . . ?
C11 C12 C17 120.03(12) . . ?
C11 C12 H12 114.8 . . ?
C17 C12 H12 125.0 . . ?
C10 C13 C5 118.59(10) 2_565 . ?
C10 C13 H13 118.0 2_565 . ?
C5 C13 H13 123.3 . . ?
C15 C14 C9 118.95(11) . . ?
C15 C14 C16 132.46(11) . . ?
C9 C14 C16 108.60(10) . . ?
C11 C15 C14 119.09(12) . . ?
C11 C15 H15 120.2 . . ?
C14 C15 H15 120.6 . . ?
C7 C16 C5 126.57(11) . . ?
C7 C16 C14 127.06(10) . . ?
C5 C16 C14 106.37(10) . . ?
C9 C17 C12 118.98(12) . . ?
C9 C17 H17 118.2 . . ?
C12 C17 H17 122.7 . . ?
C19 C18 S3 105.57(9) . . ?
C19 C18 H18A 112.5 . . ?
S3 C18 H18A 108.8 . . ?
C19 C18 H18B 112.2 . . ?
S3 C18 H18B 109.9 . . ?
H18A C18 H18B 107.8 . . ?
C24 C19 C18 113.10(12) . . ?
C24 C19 H19A 106.0 . . ?
C18 C19 H19A 111.9 . . ?
C24 C19 H19B 110.7 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 105.4 . . ?
C21 C20 C23 112.57(12) . . ?
C21 C20 H20A 112.8 . . ?
C23 C20 H20A 107.5 . . ?
C21 C20 H20B 112.5 . . ?
C23 C20 H20B 106.1 . . ?
H20A C20 H20B 104.9 . . ?
C20 C21 S4 114.70(10) . . ?
C20 C21 H21A 114.0 . . ?
S4 C21 H21A 97.5 . . ?
C20 C21 H21B 113.6 . . ?
S4 C21 H21B 104.6 . . ?
H21A C21 H21B 111.0 . . ?
C23 C22 H22A 111.5(13) . . ?
C23 C22 H22B 112.0(12) . . ?
H22A C22 H22B 104.8(17) . . ?
C23 C22 H22C 109.1(12) . . ?
H22A C22 H22C 110.5(17) . . ?
H22B C22 H22C 108.9(17) . . ?
C20 C23 C22 112.48(13) . . ?
C20 C23 H23A 111.3 . . ?
C22 C23 H23A 111.5 . . ?
C20 C23 H23B 105.6 . . ?
C22 C23 H23B 113.8 . . ?
H23A C23 H23B 101.4 . . ?
C19 C24 C25 112.04(16) . . ?
C19 C24 H24A 107.4 . . ?
C25 C24 H24A 111.3 . . ?
C19 C24 H24B 106.1 . . ?
C25 C24 H24B 108.3 . . ?
H24A C24 H24B 111.6 . . ?
C24 C25 H25A 109.2(16) . . ?
C24 C25 H25B 110.5(15) . . ?
H25A C25 H25B 106(2) . . ?
C24 C25 H25C 110.5(14) . . ?
H25A C25 H25C 109(2) . . ?
H25B C25 H25C 111(2) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        30.06
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.106




_database_code_depnum_ccdc_archive 'CCDC 962757'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_D8V537_0m-1
_audit_creation_date             2014-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_chemical_formula_moiety         '(C34 H30 S8), 1.5(B F4)'
_chemical_formula_sum            'C34 H30 B1.5 F6 S8'
_chemical_formula_weight         825.37
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.3803(8)
_cell_length_b                   15.8329(15)
_cell_length_c                   16.5567(15)
_cell_angle_alpha                115.025(3)
_cell_angle_beta                 92.031(4)
_cell_angle_gamma                96.727(4)
_cell_volume                     1733.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    122(2)
_exptl_absorpt_coefficient_mu    0.575
_exptl_crystal_density_diffrn    1.5814
_exptl_crystal_F_000             849.3729
_exptl_crystal_size_max          0.815
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.033
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16846
_diffrn_reflns_theta_full        25.0262
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.48
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              16
_reflns_limit_k_min              -18
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3698
_reflns_number_total             6108
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_refine_diff_density_max         2.1537
_refine_diff_density_min         -1.1388
_refine_diff_density_rms         0.2413
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             8.2270
_refine_ls_goodness_of_fit_ref   1.0575
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    73
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      1.0566
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1208P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2365

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_refinement_flags_posn
_atom_site_disorder_group
S5 S 0.2212(3) 0.02314(12) 0.37449(12) 0.0283(5) Uani 1.000000 . .
S7 S 0.1418(2) 0.22372(11) 0.44671(11) 0.0210(4) Uani 1.000000 . .
S8 S 0.2214(2) 0.25679(12) 0.62865(12) 0.0241(4) Uani 1.000000 . .
S6 S 0.2966(3) 0.05856(13) 0.57963(13) 0.0361(5) Uani 1.000000 . .
S2 S 0.8869(3) 0.88076(13) 0.92661(13) 0.0341(5) Uani 1.000000 . .
S3 S 0.7335(2) 0.70717(12) 0.76254(11) 0.0217(4) Uani 1.000000 . .
S4 S 0.8038(2) 0.57911(12) 0.83784(11) 0.0219(4) Uani 1.000000 . .
S1 S 0.9735(3) 0.73488(14) 1.01400(13) 0.0406(6) Uani 1.000000 . .
F1 F 0.1401(7) 0.8266(4) 0.7237(5) 0.081(2) Uani 1.000000 . .
F2 F 0.4412(6) 0.8203(3) 0.7170(3) 0.0427(12) Uani 1.000000 . .
F3 F 0.2877(11) 0.9068(5) 0.6632(5) 0.097(2) Uani 1.000000 . .
F4 F 0.3496(12) 0.9569(5) 0.8026(6) 0.149(4) Uani 1.000000 . .
C34 C 0.1958(15) -0.0409(7) 0.1963(6) 0.059(3) Uani 1.000000 . .
H34a H 0.3226(15) -0.0492(7) 0.1933(6) 0.089(4) Uiso 1.000000 R .
H34b H 0.1259(15) -0.0945(7) 0.1993(6) 0.089(4) Uiso 1.000000 R .
H34c H 0.1516(15) -0.0351(7) 0.1439(6) 0.089(4) Uiso 1.000000 R .
C33 C 0.1760(11) 0.0462(5) 0.2779(5) 0.0325(19) Uani 1.000000 . .
H33a H 0.0531(11) 0.0617(5) 0.2761(5) 0.039(2) Uiso 1.000000 R .
H33b H 0.2625(11) 0.0989(5) 0.2810(5) 0.039(2) Uiso 1.000000 R .
C32 C 0.2020(9) 0.1296(4) 0.4625(5) 0.0208(15) Uani 1.000000 . .
C30 C 0.1624(9) 0.3027(4) 0.5558(4) 0.0165(14) Uani 1.000000 . .
C26 C 0.1354(8) 0.3966(4) 0.5853(4) 0.0153(14) Uani 1.000000 . .
C27 C 0.0616(8) 0.4395(4) 0.5325(4) 0.0128(13) Uani 1.000000 . .
C28 C 0.0725(8) 0.5386(4) 0.5881(4) 0.0129(13) Uani 1.000000 . .
C29 C -0.0150(8) 0.4011(4) 0.4439(4) 0.0122(13) Uani 1.000000 . .
H29 H -0.0266(8) 0.3367(4) 0.4077(4) 0.0147(16) Uiso 1.000000 R .
C31 C 0.2349(9) 0.1457(5) 0.5505(5) 0.0242(17) Uani 1.000000 . .
C24 C 0.1881(8) 0.4731(4) 0.6783(4) 0.0174(14) Uani 1.000000 . .
C25 C 0.2662(9) 0.4730(5) 0.7552(4) 0.0221(16) Uani 1.000000 . .
H25 H 0.2889(9) 0.4170(5) 0.7564(4) 0.0265(19) Uiso 1.000000 R .
C20 C 0.3096(9) 0.5567(5) 0.8297(5) 0.0287(18) Uani 1.000000 . .
H20 H 0.3624(9) 0.5570(5) 0.8817(5) 0.034(2) Uiso 1.000000 R .
C21 C 0.2771(10) 0.6406(5) 0.8296(5) 0.0281(17) Uani 1.000000 . .
H21 H 0.3074(10) 0.6963(5) 0.8814(5) 0.034(2) Uiso 1.000000 R .
C22 C 0.1998(9) 0.6427(5) 0.7531(4) 0.0204(15) Uani 1.000000 . .
H22 H 0.1796(9) 0.6993(5) 0.7525(4) 0.0244(18) Uiso 1.000000 R .
C23 C 0.1539(9) 0.5587(5) 0.6781(4) 0.0165(14) Uani 1.000000 . .
C7 C 0.8335(9) 0.7585(5) 0.8718(4) 0.0212(15) Uani 1.000000 . .
C9 C 0.7196(8) 0.5921(4) 0.7453(4) 0.0148(14) Uani 1.000000 . .
C10 C 0.6552(9) 0.5148(4) 0.6656(4) 0.0168(14) Uani 1.000000 . .
C18 C 0.5754(8) 0.5185(4) 0.5857(4) 0.0145(14) Uani 1.000000 . .
C17 C 0.5505(8) 0.4262(4) 0.5140(4) 0.0143(14) Uani 1.000000 . .
C19 C 0.5209(8) 0.5947(4) 0.5710(4) 0.0161(14) Uani 1.000000 . .
H19 H 0.5332(8) 0.6554(4) 0.6166(4) 0.0194(17) Uiso 1.000000 R .
C8 C 0.8679(10) 0.6966(4) 0.9066(4) 0.0208(15) Uani 1.000000 . .
C3 C 0.9852(16) 0.6260(6) 1.0228(6) 0.066(3) Uani 1.000000 . .
H3aa H 0.8765(16) 0.5808(6) 0.9927(6) 0.079(4) Uiso 0.55(2) R 1
H3ab H 1.0923(16) 0.5988(6) 0.9970(6) 0.079(4) Uiso 0.55(2) R 1
H3bc H 0.8652(16) 0.6001(6) 1.0310(6) 0.079(4) Uiso 0.45(2) R 2
H3bd H 1.0263(16) 0.5803(6) 0.9687(6) 0.079(4) Uiso 0.45(2) R 2
C16 C 0.6166(8) 0.3627(4) 0.5491(4) 0.0165(14) Uani 1.000000 . .
C11 C 0.6732(8) 0.4153(4) 0.6406(4) 0.0155(14) Uani 1.000000 . .
C12 C 0.7338(9) 0.3695(5) 0.6898(5) 0.0240(16) Uani 1.000000 . .
H12 H 0.7682(9) 0.4025(5) 0.7509(5) 0.029(2) Uiso 1.000000 R .
C13 C 0.7416(9) 0.2737(5) 0.6457(5) 0.0230(16) Uani 1.000000 . .
H13 H 0.7811(9) 0.2425(5) 0.6782(5) 0.0276(19) Uiso 1.000000 R .
C14 C 0.6927(9) 0.2236(5) 0.5553(5) 0.0226(16) Uani 1.000000 . .
H14 H 0.7045(9) 0.1600(5) 0.5274(5) 0.0271(19) Uiso 1.000000 R .
C15 C 0.6257(9) 0.2667(5) 0.5048(5) 0.0204(15) Uani 1.000000 . .
H15 H 0.5885(9) 0.2327(5) 0.4441(5) 0.0245(18) Uiso 1.000000 R .
B1 B 0.3061(14) 0.8782(7) 0.7372(8) 0.046(3) Uani 1.000000 . .
C6 C 0.5687(15) 0.8693(8) 1.0100(8) 0.078(3) Uani 1.000000 . .
H6aa H 0.5624(15) 0.8020(8) 0.9804(8) 0.117(5) Uiso 0.71(2) R 1
H6ab H 0.6399(15) 0.8931(8) 1.0668(8) 0.117(5) Uiso 0.71(2) R 1
H6ac H 0.4472(15) 0.8853(8) 1.0192(8) 0.117(5) Uiso 0.71(2) R 1
H6bd H 0.4849(15) 0.8875(8) 0.9767(8) 0.117(5) Uiso 0.29(2) R 2
H6be H 0.5701(15) 0.8026(8) 0.9798(8) 0.117(5) Uiso 0.29(2) R 2
H6bf H 0.5305(15) 0.8851(8) 1.0689(8) 0.117(5) Uiso 0.29(2) R 2
F5 F 0.505(2) 0.6639(8) 1.0347(8) 0.096(5) Uani 0.500000 . .
C36 C 0.375(3) 0.1224(13) 0.6993(11) 0.022(5) Uani 0.49(3) . 1
H36a H 0.457(3) 0.0870(13) 0.7150(11) 0.027(6) Uiso 0.49(3) R 1
H36b H 0.444(3) 0.1828(13) 0.7102(11) 0.027(6) Uiso 0.49(3) R 1
C5 C 0.650(2) 0.9082(9) 0.9578(10) 0.054(6) Uani 0.71(2) . 1
H5a H 0.656(2) 0.9761(9) 0.9890(10) 0.065(7) Uiso 0.71(2) R 1
H5b H 0.570(2) 0.8873(9) 0.9029(10) 0.065(7) Uiso 0.71(2) R 1
F6 F 0.621(2) 0.6446(8) 1.1443(8) 0.108(6) Uani 0.500000 . .
C1 C 0.999(4) 0.6553(14) 1.1274(12) 0.059(6) Uani 0.55(2) . 1
H1a H 1.105(4) 0.7010(14) 1.1563(12) 0.089(9) Uiso 0.55(2) R 1
H1b H 0.891(4) 0.6819(14) 1.1512(12) 0.089(9) Uiso 0.55(2) R 1
H1c H 1.006(4) 0.6006(14) 1.1378(12) 0.089(9) Uiso 0.55(2) R 1
F8 F 0.581(2) 0.5184(16) 1.0048(14) 0.129(7) Uani 0.500000 . .
F7 F 0.350(2) 0.5697(12) 1.0855(14) 0.135(7) Uani 0.500000 . .
B2 B 0.517(3) 0.6059(17) 1.0735(15) 0.050(6) Uani 0.500000 . .
C4 C 0.745(3) 0.9172(18) 1.0167(18) 0.034(10) Uani 0.29(2) . 2
H4a H 0.814(3) 0.9172(18) 1.0679(18) 0.040(12) Uiso 0.29(2) R 2
H4b H 0.732(3) 0.9822(18) 1.0317(18) 0.040(12) Uiso 0.29(2) R 2
C38 C 0.219(3) 0.1388(15) 0.7597(16) 0.041(6) Uani 0.49(3) . 1
H38a H 0.129(3) 0.1664(15) 0.7394(16) 0.062(9) Uiso 0.49(3) R 1
H38b H 0.163(3) 0.0798(15) 0.7573(16) 0.062(9) Uiso 0.49(3) R 1
H38c H 0.266(3) 0.1806(15) 0.8201(16) 0.062(9) Uiso 0.49(3) R 1
C35 C 0.252(3) 0.1083(13) 0.6990(14) 0.043(7) Uani 0.51(3) . 2
H35a H 0.150(3) 0.1439(13) 0.7081(14) 0.052(9) Uiso 0.51(3) R 2
H35b H 0.221(3) 0.0579(13) 0.7169(14) 0.052(9) Uiso 0.51(3) R 2
C37 C 0.423(2) 0.1721(16) 0.7546(18) 0.047(7) Uani 0.51(3) . 2
H37a H 0.528(2) 0.1408(16) 0.7354(18) 0.070(10) Uiso 0.51(3) R 2
H37b H 0.436(2) 0.2294(16) 0.7472(18) 0.070(10) Uiso 0.51(3) R 2
H37c H 0.412(2) 0.1864(16) 0.8166(18) 0.070(10) Uiso 0.51(3) R 2
C2 C 1.122(4) 0.6473(18) 1.1046(17) 0.059(6) Uani 0.45(2) . 2
H2a H 1.222(4) 0.6943(18) 1.1087(17) 0.089(9) Uiso 0.45(2) R 2
H2b H 1.061(4) 0.6702(18) 1.1582(17) 0.089(9) Uiso 0.45(2) R 2
H2c H 1.170(4) 0.5909(18) 1.0975(17) 0.089(9) Uiso 0.45(2) R 2


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
S5 C33 1.813(7) . ?
S5 C32 1.725(7) . ?
S7 C32 1.722(6) . ?
S7 C30 1.696(7) . ?
S8 C30 1.718(6) . ?
S8 C31 1.704(7) . ?
S6 C31 1.743(6) . ?
S6 C36 1.834(18) . ?
S6 C35 1.85(2) . ?
S2 C7 1.742(7) . ?
S2 C5 1.891(13) . ?
S2 C4 1.78(2) . ?
S3 C7 1.732(7) . ?
S3 C9 1.710(6) . ?
S4 C9 1.733(6) . ?
S4 C8 1.716(7) . ?
S1 C8 1.737(6) . ?
S1 C3 1.802(8) . ?
F1 B1 1.345(11) . ?
F2 B1 1.387(11) . ?
F3 B1 1.482(13) . ?
F4 B1 1.252(11) . ?
C34 H34a 0.9600 . ?
C34 H34b 0.9600 . ?
C34 H34c 0.9600 . ?
C34 C33 1.495(11) . ?
C33 H33a 0.9700 . ?
C33 H33b 0.9700 . ?
C32 C31 1.375(9) . ?
C30 C26 1.396(8) . ?
C26 C27 1.441(8) . ?
C26 C24 1.503(9) . ?
C27 C28 1.434(8) . ?
C27 C29 1.396(8) . ?
C28 C29 1.372(8) 2_566 ?
C28 C23 1.474(8) . ?
C29 H29 0.9300 . ?
C24 C25 1.380(9) . ?
C24 C23 1.409(8) . ?
C25 H25 0.9300 . ?
C25 C20 1.367(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(9) . ?
C7 C8 1.373(8) . ?
C9 C10 1.385(9) . ?
C10 C18 1.455(8) . ?
C10 C11 1.474(8) . ?
C18 C17 1.427(9) . ?
C18 C19 1.425(8) . ?
C17 C19 1.370(8) 2_666 ?
C17 C16 1.475(8) . ?
C19 H19 0.9300 . ?
C3 H3aa 0.9700 . ?
C3 H3ab 0.9700 . ?
C3 H3bc 0.9700 . ?
C3 H3bd 0.9700 . ?
C3 C1 1.587(18) . ?
C3 C2 1.55(2) . ?
C16 C11 1.403(9) . ?
C16 C15 1.392(9) . ?
C11 C12 1.393(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(8) . ?
C15 H15 0.9300 . ?
C6 H6aa 0.9600 . ?
C6 H6ab 0.9599 . ?
C6 H6ac 0.9600 . ?
C6 H6bd 0.9601 . ?
C6 H6be 0.9601 . ?
C6 H6bf 0.9600 . ?
C6 C5 1.373(14) . ?
C6 C4 1.41(2) . ?
F5 B2 1.34(2) . ?
C36 H36a 0.9700 . ?
C36 H36b 0.9700 . ?
C36 C38 1.52(2) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
F6 B2 1.24(2) . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
F8 F8 1.23(3) 2_667 ?
F8 F7 1.70(3) 2_667 ?
F8 B2 1.88(3) 2_667 ?
F8 B2 1.51(3) . ?
F7 B2 1.36(3) . ?
F7 H2c 1.41(4) 1_455 ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C38 H38a 0.9599 . ?
C38 H38b 0.9600 . ?
C38 H38c 0.9600 . ?
C35 H35a 0.9700 . ?
C35 H35b 0.9700 . ?
C35 C37 1.51(3) . ?
C37 H37a 0.9601 . ?
C37 H37b 0.9600 . ?
C37 H37c 0.9600 . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?

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
C32 S5 C33 102.4(3) . . ?
C30 S7 C32 97.7(3) . . ?
C31 S8 C30 97.3(3) . . ?
C9 S3 C7 97.7(3) . . ?
C8 S4 C9 97.2(3) . . ?
C3 S1 C8 102.6(3) . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
C33 C34 H34a 109.5 . . ?
C33 C34 H34b 109.5 . . ?
C33 C34 H34c 109.4 . . ?
C34 C33 S5 107.5(5) . . ?
H33a C33 S5 110.2(3) . . ?
H33a C33 C34 110.2(5) . . ?
H33b C33 S5 110.2(3) . . ?
H33b C33 C34 110.2(5) . . ?
H33b C33 H33a 108.5 . . ?
S7 C32 S5 122.5(4) . . ?
C31 C32 S5 122.5(5) . . ?
C31 C32 S7 115.0(5) . . ?
S8 C30 S7 113.6(3) . . ?
C26 C30 S7 124.2(5) . . ?
C26 C30 S8 122.2(5) . . ?
C27 C26 C30 127.2(6) . . ?
C24 C26 C30 125.6(5) . . ?
C24 C26 C27 107.2(5) . . ?
C28 C27 C26 108.2(5) . . ?
C29 C27 C26 131.6(6) . . ?
C29 C27 C28 120.2(5) . . ?
C29 C28 C27 121.9(6) 2_566 . ?
C23 C28 C27 108.5(5) . . ?
C23 C28 C29 129.6(6) . 2_566 ?
C28 C29 C27 117.9(5) 2_566 . ?
H29 C29 C27 121.1(3) . . ?
H29 C29 C28 121.1(4) . 2_566 ?
S6 C31 S8 122.1(4) . . ?
C32 C31 S8 116.2(5) . . ?
C32 C31 S6 121.6(5) . . ?
C25 C24 C26 132.5(6) . . ?
C23 C24 C26 107.8(5) . . ?
C23 C24 C25 119.6(6) . . ?
H25 C25 C24 120.6(4) . . ?
C20 C25 C24 118.9(6) . . ?
C20 C25 H25 120.6(4) . . ?
H20 C20 C25 119.2(4) . . ?
C21 C20 C25 121.6(6) . . ?
C21 C20 H20 119.2(4) . . ?
H21 C21 C20 119.6(4) . . ?
C22 C21 C20 120.7(7) . . ?
C22 C21 H21 119.6(4) . . ?
H22 C22 C21 121.0(4) . . ?
C23 C22 C21 118.1(6) . . ?
C23 C22 H22 121.0(4) . . ?
C24 C23 C28 108.2(5) . . ?
C22 C23 C28 130.6(5) . . ?
C22 C23 C24 121.1(6) . . ?
S3 C7 S2 118.9(4) . . ?
C8 C7 S2 125.8(5) . . ?
C8 C7 S3 115.3(5) . . ?
S4 C9 S3 113.3(4) . . ?
C10 C9 S3 125.1(4) . . ?
C10 C9 S4 121.5(5) . . ?
C18 C10 C9 125.5(6) . . ?
C11 C10 C9 127.7(5) . . ?
C11 C10 C18 106.4(5) . . ?
C17 C18 C10 108.9(5) . . ?
C19 C18 C10 131.5(6) . . ?
C19 C18 C17 119.6(5) . . ?
C19 C17 C18 123.7(5) 2_666 . ?
C16 C17 C18 107.4(5) . . ?
C16 C17 C19 128.9(6) . 2_666 ?
C17 C19 C18 116.6(6) 2_666 . ?
H19 C19 C18 121.7(4) . . ?
H19 C19 C17 121.7(3) . 2_666 ?
S1 C8 S4 121.7(3) . . ?
C7 C8 S4 116.5(5) . . ?
C7 C8 S1 121.8(5) . . ?
H3ab C3 H3aa 108.9 . . ?
H3bd C3 H3bc 108.4 . . ?
C1 C3 H3aa 110.9(10) . . ?
C1 C3 H3ab 110.9(11) . . ?
C2 C3 H3bc 110.1(13) . . ?
C2 C3 H3bd 110.1(13) . . ?
C11 C16 C17 108.4(5) . . ?
C15 C16 C17 129.4(6) . . ?
C15 C16 C11 122.2(5) . . ?
C16 C11 C10 108.8(5) . . ?
C12 C11 C10 132.1(6) . . ?
C12 C11 C16 119.1(6) . . ?
H12 C12 C11 120.7(4) . . ?
C13 C12 C11 118.6(6) . . ?
C13 C12 H12 120.7(4) . . ?
H13 C13 C12 119.1(4) . . ?
C14 C13 C12 121.8(6) . . ?
C14 C13 H13 119.1(4) . . ?
H14 C14 C13 119.5(4) . . ?
C15 C14 C13 121.0(6) . . ?
C15 C14 H14 119.5(4) . . ?
C14 C15 C16 117.3(6) . . ?
H15 C15 C16 121.4(4) . . ?
H15 C15 C14 121.4(4) . . ?
F2 B1 F1 110.2(7) . . ?
F3 B1 F1 99.0(8) . . ?
F3 B1 F2 106.3(8) . . ?
F4 B1 F1 122.4(11) . . ?
F4 B1 F2 114.9(9) . . ?
F4 B1 F3 100.7(9) . . ?
H6ab C6 H6aa 109.5 . . ?
H6ac C6 H6aa 109.5 . . ?
H6ac C6 H6ab 109.5 . . ?
H6be C6 H6bd 109.5 . . ?
H6bf C6 H6bd 109.5 . . ?
H6bf C6 H6be 109.5 . . ?
C5 C6 H6aa 109.2(7) . . ?
C5 C6 H6ab 109.7(9) . . ?
C5 C6 H6ac 109.5(7) . . ?
C4 C6 H6bd 109.4(13) . . ?
C4 C6 H6be 109.5(11) . . ?
C4 C6 H6bf 109.5(12) . . ?
H36b C36 H36a 107.71612113(2) . . ?
C38 C36 H36a 108.9(9) . . ?
C38 C36 H36b 108.9(11) . . ?
C6 C5 S2 116.7(9) . . ?
H5b C5 H5a 107.3 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
B2 F8 F7 169.2(16) . 2_667 ?
B2 F8 F7 44.3(11) 2_667 2_667 ?
B2 F7 F8 74.5(14) . 2_667 ?
F6 B2 F5 111.1(19) . . ?
F8 B2 F5 106.5(17) . . ?
F8 B2 F5 111.2(15) 2_667 . ?
F8 B2 F6 135.9(18) 2_667 . ?
F8 B2 F6 113.3(19) . . ?
F7 B2 F5 111.9(19) . . ?
F7 B2 F6 112.5(19) . . ?
F7 B2 F8 101.0(18) . . ?
F7 B2 F8 61.2(13) . 2_667 ?
C6 C4 S2 121.9(18) . . ?
H4b C4 H4a 106.7 . . ?
H38a C38 C36 109.4 . . ?
H38b C38 C36 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C36 109.6 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H35b C35 H35a 108.32979383(4) . . ?
C37 C35 H35a 109.9(12) . . ?
C37 C35 H35b 109.9(9) . . ?
H37a C37 C35 109.4 . . ?
H37b C37 C35 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C35 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
S6 C36 1 1
S6 C35 1 1
S2 C5 1 2
S2 C4 1 2
C3 C1 1 4
C5 C6 1 5
C4 C6 1 5
C38 C36 1 3
C37 C35 1 3
C2 C3 1 4

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.8423 0.0078 0.0078
2 0.0200 1.8363 0.0549 0.0549
3 0.0200 1.5176 0.0070 0.0070
4 0.0200 1.5690 0.0178 0.0178
5 0.0200 1.3891 0.0160 0.0160



# start Validation Reply Form
_vrf_DIFMX01_mo_D8V537_0m-1      
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: This electron density is close to the tetrafluroborate with full
occypancy. This counter ion is prbably slightly disordered over at least two 
positions, which is also evident from the large thermal ellipsoids of several
of the F atoms, however, the data quality is to low to allow for any proper
modelling of the disorder.
;
_vrf_PLAT097_mo_D8V537_0m-1      
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.15 eA-3  
RESPONSE: This electron density is close to the tetrafluroborate with full
occypancy. This counter ion is prbably slightly disordered over at least two 
positions, which is also evident from the large thermal ellipsoids of several
of the F atoms, however, the data quality is to low to allow for any proper
modelling of the disorder.
;
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 1010185'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_D8V351_0ma_a_a
_audit_creation_date             2014-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2853 for OlexSys, GUI svn.r4736)
;
_chemical_formula_moiety         'C34 H30 S8'
_chemical_formula_sum            'C34 H30 S8'
_chemical_formula_weight         695.14
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   24.306(3)
_cell_length_b                   24.770(3)
_cell_length_c                   6.7903(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.828(6)
_cell_angle_gamma                90
_cell_volume                     3952.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2054
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.39
_cell_measurement_temperature    122(2)
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.8210.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_density_diffrn    1.1682
_exptl_crystal_F_000             1452.3322
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.024
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            15137
_diffrn_reflns_theta_full        22.7174
_diffrn_reflns_theta_max         22.72
_diffrn_reflns_theta_min         2.39
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -26
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_gt                1562
_reflns_number_total             2661
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_refine_diff_density_max         0.7960
_refine_diff_density_min         -0.5534
_refine_diff_density_rms         0.1507
_refine_ls_d_res_high            0.9202
_refine_ls_d_res_low             8.5236
_refine_ls_goodness_of_fit_ref   1.0265
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2661
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      1.0257
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1864P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2443
_refine_ls_wR_factor_ref         0.2860
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 S4-C16a \\sim S4-C16b
 with sigma of 0.02
 C16a-C18 \\sim C16b-C18
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C16a)
5. Others
 Sof(H18d)=Sof(H18e)=Sof(H18f)=Sof(C16b)=Sof(H16c)=Sof(H16d)=1-FVAR(1)
 Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(C16a)=Sof(H16a)=Sof(H16b)=FVAR(1)
6.a Riding coordinates:
 C18(H18a,H18b,H18c), C18(H18d,H18e,H18f), C15(H15a,H15b,H15c)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C16a(H16a,H16b), C16b(H16c,H16d)
6.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C2(H2), C7(H7), C8(H8), C9(H9)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
S1 S 0.35245(8) 0.39535(9) 0.3292(3) 0.0455(7) Uani 1.000000 . U .
S2 S 0.26671(8) 0.47782(10) 0.2060(3) 0.0532(7) Uani 1.000000 . U .
S3 S 0.26745(9) 0.30462(10) 0.2351(3) 0.0638(8) Uani 1.000000 . U .
S4 S 0.17073(11) 0.40074(13) 0.0606(4) 0.0862(10) Uani 1.000000 . U .
C11 C 0.3385(3) 0.4633(3) 0.3066(10) 0.043(2) Uani 1.000000 . U .
C1 C 0.5325(3) 0.4542(3) 0.5388(9) 0.0372(19) Uani 1.000000 . U .
C4 C 0.3797(3) 0.5034(3) 0.3575(9) 0.0374(18) Uani 1.000000 . U .
C5 C 0.3704(3) 0.5622(3) 0.3466(10) 0.0391(19) Uani 1.000000 . U .
C3 C 0.4409(3) 0.4947(3) 0.4310(9) 0.0340(18) Uani 1.000000 . U .
C6 C 0.4240(3) 0.5881(3) 0.4090(10) 0.0414(19) Uani 1.000000 . U .
C10 C 0.3213(4) 0.5938(4) 0.2931(10) 0.049(2) Uani 1.000000 . U .
H10 H 0.2855(4) 0.5779(4) 0.2541(10) 0.059(3) Uiso 1.000000 R . .
C2 C 0.4738(3) 0.4479(3) 0.4708(9) 0.0400(19) Uani 1.000000 . U .
H2 H 0.4571(3) 0.4138(3) 0.4526(9) 0.048(2) Uiso 1.000000 R . .
C7 C 0.4288(4) 0.6438(3) 0.4104(10) 0.049(2) Uani 1.000000 . U .
H7 H 0.4643(4) 0.6602(3) 0.4476(10) 0.059(3) Uiso 1.000000 R . .
C8 C 0.3794(4) 0.6748(3) 0.3552(11) 0.051(2) Uani 1.000000 . U .
H8 H 0.3815(4) 0.7123(3) 0.3557(11) 0.061(3) Uiso 1.000000 R . .
C9 C 0.3268(4) 0.6489(4) 0.2992(10) 0.054(2) Uani 1.000000 . U .
H9 H 0.2941(4) 0.6700(4) 0.2644(10) 0.064(3) Uiso 1.000000 R . .
C14 C 0.3374(3) 0.2741(3) 0.3150(12) 0.054(2) Uani 1.000000 . U .
H14a H 0.3588(3) 0.2818(3) 0.2157(12) 0.065(3) Uiso 1.000000 R . .
H14b H 0.3580(3) 0.2891(3) 0.4449(12) 0.065(3) Uiso 1.000000 R . .
C12 C 0.2826(3) 0.3717(4) 0.2413(11) 0.055(2) Uani 1.000000 . U .
C13 C 0.2420(4) 0.4129(4) 0.1793(12) 0.060(2) Uani 1.000000 . U .
C18 C 0.1453(4) 0.4228(5) 0.4251(18) 0.101(4) Uani 1.000000 . U .
H18a H 0.1263(4) 0.3892(5) 0.4340(18) 0.152(5) Uiso 0.641(18) R . 1
H18b H 0.1856(4) 0.4182(5) 0.4797(18) 0.152(5) Uiso 0.641(18) R . 1
H18c H 0.1317(4) 0.4499(5) 0.5016(18) 0.152(5) Uiso 0.641(18) R . 1
H18d H 0.1549(4) 0.4031(5) 0.5511(18) 0.152(5) Uiso 0.359(18) R . 2
H18e H 0.1754(4) 0.4476(5) 0.4219(18) 0.152(5) Uiso 0.359(18) R . 2
H18f H 0.1106(4) 0.4424(5) 0.4141(18) 0.152(5) Uiso 0.359(18) R . 2
C15 C 0.3315(4) 0.2139(4) 0.3348(15) 0.077(3) Uani 1.000000 . U .
H15a H 0.3069(4) 0.2063(4) 0.4215(15) 0.115(4) Uiso 1.000000 R . .
H15b H 0.3149(4) 0.2000(4) 0.2009(15) 0.115(4) Uiso 1.000000 R . .
H15c H 0.3678(4) 0.1971(4) 0.3896(15) 0.115(4) Uiso 1.000000 R . .
C16a C 0.1363(7) 0.4377(9) 0.226(3) 0.101(4) Uani 0.641(18) . U 1
H16a H 0.1475(7) 0.4752(9) 0.224(3) 0.122(4) Uiso 0.641(18) R . 1
H16b H 0.0956(7) 0.4362(9) 0.166(3) 0.122(4) Uiso 0.641(18) R . 1
C16b C 0.1425(11) 0.3860(9) 0.257(4) 0.070(10) Uani 0.359(18) . U 2
H16c H 0.1025(11) 0.3783(9) 0.198(4) 0.084(12) Uiso 0.359(18) R . 2
H16d H 0.1599(11) 0.3525(9) 0.316(4) 0.084(12) Uiso 0.359(18) R . 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C11 1.716(8) .
S1 C12 1.749(8) .
S2 C11 1.741(8) .
S2 C13 1.711(10) .
S3 C14 1.814(8) .
S3 C12 1.699(10) .
S4 C13 1.740(9) .
S4 C16a 1.814(16) .
S4 C16b 1.69(2) .
C11 C4 1.388(11) .
C1 C3 1.414(10) 3_666
C1 C6 1.467(10) 3_666
C1 C2 1.391(10) .
C4 C5 1.474(11) .
C4 C3 1.459(9) .
C5 C6 1.416(10) .
C5 C10 1.396(10) .
C3 C2 1.394(10) .
C6 C7 1.383(10) .
C10 C9 1.371(11) .
C7 C8 1.393(10) .
C8 C9 1.393(12) .
C14 C15 1.507(11) .
C12 C13 1.408(13) .
C18 C16a 1.361(18) .
C18 C16b 1.45(2) .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C12 S1 C11 98.4(4) . .
C13 S2 C11 97.9(4) . .
C12 S3 C14 102.6(4) . .
S2 C11 S1 113.1(5) . .
C4 C11 S1 124.5(6) . .
C4 C11 S2 122.4(6) . .
C6 C1 C3 109.3(7) 3_666 3_666
C2 C1 C3 122.8(6) . 3_666
C2 C1 C6 128.0(8) . 3_666
C5 C4 C11 127.1(7) . .
C3 C4 C11 125.9(7) . .
C3 C4 C5 107.0(7) . .
C6 C5 C4 108.4(6) . .
C10 C5 C4 132.6(7) . .
C10 C5 C6 118.9(8) . .
C4 C3 C1 107.8(6) . 3_666
C2 C3 C1 119.9(6) . 3_666
C2 C3 C4 132.3(7) . .
C5 C6 C1 107.5(7) . 3_666
C7 C6 C1 131.0(7) . 3_666
C7 C6 C5 121.5(7) . .
C9 C10 C5 118.7(8) . .
C3 C2 C1 117.4(7) . .
C8 C7 C6 118.9(8) . .
C9 C8 C7 119.1(8) . .
C8 C9 C10 122.9(8) . .
C15 C14 S3 109.6(6) . .
S3 C12 S1 121.5(6) . .
C13 C12 S1 113.8(7) . .
C13 C12 S3 124.7(7) . .
S4 C13 S2 119.5(6) . .
C12 C13 S2 116.7(7) . .
C12 C13 S4 123.6(7) . .
C18 C16a S4 119.7(14) . .
C18 C16b S4 122.6(14) . .

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.545 301.5 70.2 ?
2 0.500 0.000 -0.332 301.5 70.2 ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
S4 C16a 1 1
S4 C16b 1 1
C16a C18 1 2
C16b C18 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.7510 0.0628 0.0628
2 0.0200 1.4047 0.0437 0.0437


# start Validation Reply Form
_vrf_THETM01_mo_D8V351_0ma_a_a   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The fragmented nature of the crystals gives very poor diffraction
leading to low theta-max. However, this structure is only used to compare the 
packing of molecules, for which it is sufficient.
;
_vrf_PLAT027_mo_D8V351_0ma_a_a   
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      22.72 Degree
RESPONSE: The fragmented nature of the crystals gives very poor diffraction
leading to low theta-max. However, this structure is only used to compare the 
packing of molecules, for which it is sufficient.
;
_vrf_PLAT601_mo_D8V351_0ma_a_a   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        464 Ang3  
RESPONSE: The hexafluorophosphate counter ions in this structure could not be
refined. They seem to be disordered over a very large area and the solvent mask
routine of Olex2 has been used to remove the electron density in the voids.
However, this structure is only used to compare the packing of molecules, 
for which it is sufficient.
;
_vrf_PLAT340_mo_D8V351_0ma_a_a   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0113 Ang.  
RESPONSE: This is also a consequense of the poor crystal quality resulting in
low diffraction and very high mosaicity. However, this structure is only used to 
compare the packing of molecules, for which it is sufficient.
;
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 1010186'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_D8V321_0m_a
_audit_creation_date             2014-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_chemical_formula_moiety         'C34 H30 S8'
_chemical_formula_sum            'C34 H30 S8'
_chemical_formula_weight         695.14
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   5.2379(16)
_cell_length_b                   15.5022(8)
_cell_length_c                   19.0966(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.145(2)
_cell_angle_gamma                90
_cell_volume                     1538.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6559
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      2.52
_cell_measurement_temperature    122(2)
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.9002.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_density_diffrn    1.5004

_exptl_crystal_F_000             724.0
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24414
_diffrn_reflns_theta_full        26.3686
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.52
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -5
_reflns_number_gt                2570
_reflns_number_total             3158
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_refine_diff_density_max         0.4996
_refine_diff_density_min         -0.3926
_refine_diff_density_rms         0.1007
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             8.0840
_refine_ls_goodness_of_fit_ref   1.0422
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.0422
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+1.0669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0743
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C16(H16a,H16b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C17(H17a,H17b,H17c)
;
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_refinement_flags_posn
S2 S 0.01039(10) 0.55109(3) 0.66641(3) 0.01349(12) Uani 1.000000 .
S1 S -0.22763(10) 0.38109(3) 0.66531(3) 0.01342(12) Uani 1.000000 .
S3 S -0.25582(10) 0.61472(3) 0.78773(3) 0.01667(13) Uani 1.000000 .
S4 S -0.52347(10) 0.42186(3) 0.78709(3) 0.01667(13) Uani 1.000000 .
C13 C 0.8799(4) 0.66612(12) 0.45511(10) 0.0118(4) Uani 1.000000 .
C8 C 0.7009(4) 0.66863(12) 0.50473(10) 0.0121(4) Uani 1.000000 .
C3 C -0.0081(4) 0.44805(12) 0.62880(10) 0.0115(4) Uani 1.000000 .
C1 C -0.1989(4) 0.53182(12) 0.72966(10) 0.0133(4) Uani 1.000000 .
C5 C 0.3149(4) 0.47055(12) 0.54172(10) 0.0116(4) Uani 1.000000 .
C7 C 0.5800(4) 0.58404(12) 0.50698(10) 0.0114(4) Uani 1.000000 .
C6 C 0.3975(4) 0.55603(12) 0.54877(10) 0.0123(4) Uani 1.000000 .
H6 H 0.3323(4) 0.59310(12) 0.58048(10) 0.0148(5) Uiso 1.000000 R
C16 C -0.6007(4) 0.31141(13) 0.76110(11) 0.0176(5) Uani 1.000000 .
H16a H -0.6824(4) 0.30950(13) 0.71267(11) 0.0211(5) Uiso 1.000000 R
H16b H -0.4454(4) 0.27677(13) 0.76473(11) 0.0211(5) Uiso 1.000000 R
C4 C 0.1282(4) 0.42066(12) 0.57664(10) 0.0113(4) Uani 1.000000 .
C9 C 0.6658(4) 0.74286(13) 0.54260(11) 0.0160(4) Uani 1.000000 .
H9 H 0.5456(4) 0.74402(13) 0.57456(11) 0.0193(5) Uiso 1.000000 R
C10 C 0.8112(4) 0.81552(13) 0.53252(11) 0.0173(4) Uani 1.000000 .
H10 H 0.7882(4) 0.86577(13) 0.55758(11) 0.0208(5) Uiso 1.000000 R
C2 C -0.3091(4) 0.45330(12) 0.72861(10) 0.0122(4) Uani 1.000000 .
C12 C 1.0263(4) 0.73940(13) 0.44623(11) 0.0158(4) Uani 1.000000 .
H12 H 1.1472(4) 0.73886(13) 0.41444(11) 0.0190(5) Uiso 1.000000 R
C17 C -0.7822(4) 0.27713(13) 0.81057(11) 0.0194(5) Uani 1.000000 .
H17a H -0.833(2) 0.2194(4) 0.7970(5) 0.0291(7) Uiso 1.000000 GR
H17b H -0.6965(10) 0.2769(9) 0.85803(15) 0.0291(7) Uiso 1.000000 GR
H17c H -0.9317(13) 0.3134(5) 0.8080(6) 0.0291(7) Uiso 1.000000 GR
C11 C 0.9911(4) 0.81318(13) 0.48500(11) 0.0184(5) Uani 1.000000 .
H11 H 1.0898(4) 0.86190(13) 0.47904(11) 0.0220(5) Uiso 1.000000 R
C14 C 0.0311(4) 0.60809(14) 0.85190(12) 0.0219(5) Uani 1.000000 .
H14a H 0.1817(4) 0.60834(14) 0.82703(12) 0.0262(6) Uiso 1.000000 R
H14b H 0.0395(4) 0.65886(14) 0.88178(12) 0.0262(6) Uiso 1.000000 R
C15 C 0.0388(5) 0.52819(14) 0.89815(12) 0.0262(5) Uani 1.000000 .
H15a H 0.026(3) 0.47760(15) 0.86893(12) 0.0393(8) Uiso 1.000000 GR
H15b H 0.1980(14) 0.5269(5) 0.9291(6) 0.0393(8) Uiso 1.000000 GR
H15c H -0.1025(18) 0.5296(5) 0.9257(6) 0.0393(8) Uiso 1.000000 GR


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
S2 C3 1.7492(19) . ?
S2 C1 1.7546(19) . ?
S1 C3 1.7563(19) . ?
S1 C2 1.7391(19) . ?
S3 C1 1.747(2) . ?
S3 C14 1.820(2) . ?
S4 C16 1.814(2) . ?
S4 C2 1.7485(19) . ?
C13 C8 1.414(3) . ?
C13 C4 1.474(3) 3_666 ?
C13 C12 1.393(3) . ?
C8 C7 1.459(3) . ?
C8 C9 1.384(3) . ?
C3 C4 1.364(3) . ?
C1 C2 1.346(3) . ?
C5 C7 1.418(3) 3_666 ?
C5 C6 1.395(3) . ?
C5 C4 1.470(3) . ?
C7 C6 1.389(3) . ?
C16 C17 1.517(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.388(3) . ?
C12 C11 1.387(3) . ?
C14 C15 1.519(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S2 C3 96.88(9) . . ?
C2 S1 C3 97.18(9) . . ?
C14 S3 C1 101.18(10) . . ?
C2 S4 C16 103.14(9) . . ?
C4 C13 C8 108.25(16) 3_666 . ?
C12 C13 C8 118.70(18) . . ?
C12 C13 C4 133.04(18) . 3_666 ?
C7 C8 C13 108.74(17) . . ?
C9 C8 C13 121.04(18) . . ?
C9 C8 C7 130.22(18) . . ?
S1 C3 S2 112.47(11) . . ?
C4 C3 S2 125.24(15) . . ?
C4 C3 S1 122.29(15) . . ?
S3 C1 S2 118.84(11) . . ?
C2 C1 S2 116.56(15) . . ?
C2 C1 S3 124.59(15) . . ?
C6 C5 C7 119.27(17) . 3_666 ?
C4 C5 C7 108.53(16) . 3_666 ?
C4 C5 C6 132.19(18) . . ?
C5 C7 C8 108.16(16) 3_666 . ?
C6 C7 C8 129.06(18) . . ?
C6 C7 C5 122.77(18) . 3_666 ?
C7 C6 C5 117.96(18) . . ?
C17 C16 S4 107.21(14) . . ?
C3 C4 C13 126.42(17) . 3_666 ?
C5 C4 C13 106.28(16) . 3_666 ?
C5 C4 C3 127.29(18) . . ?
C10 C9 C8 119.47(18) . . ?
C11 C10 C9 119.95(19) . . ?
S4 C2 S1 119.81(11) . . ?
C1 C2 S1 116.77(15) . . ?
C1 C2 S4 123.42(15) . . ?
C11 C12 C13 119.72(18) . . ?
C12 C11 C10 121.11(19) . . ?
C15 C14 S3 113.43(16) . . ?


_database_code_depnum_ccdc_archive 'CCDC 1010187'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_D8V579_0m-a
_audit_creation_date             2014-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_chemical_formula_moiety         'F6 Ta, 2(C17 H15 S4)'
_chemical_formula_sum            'C34 H30 F6 S8 Ta'
_chemical_formula_weight         990.08
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ta -0.58474 6.58145 29.20240 15.22930 14.51350 4.76492 1.77333 9.37046 0.29598
63.36440 9.24353981018
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.4413(5)
_cell_length_b                   13.8707(7)
_cell_length_c                   15.4171(7)
_cell_angle_alpha                106.242(2)
_cell_angle_beta                 98.995(2)
_cell_angle_gamma                107.963(2)
_cell_volume                     1777.67(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6359
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.32
_cell_measurement_temperature    122(2)
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.620
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1553 before and 0.0803 after correction.
The Ratio of minimum to maximum transmission is 0.4769.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_density_diffrn    1.8496
_exptl_crystal_F_000             979.2287
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25042
_diffrn_reflns_theta_full        25.0273
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.32
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4987
_reflns_number_total             6270
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_refine_diff_density_max         5.4155
_refine_diff_density_min         -1.5356
_refine_diff_density_rms         0.2552
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             8.7900
_refine_ls_goodness_of_fit_ref   1.0349
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.0349
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+4.8162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1187
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C10(H10a,H10b), C19(H19a,H19b), C27(H27a,H27b)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C15(H15), C16(H16), C17(H17), C25(H25), C31(H31), C32(H32),
 C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C11(H11a,H11b,H11c), C18(H18a,H18b,H18c), C28(H28a,H28b,H28c)
;
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_refinement_flags_posn
Ta1 Ta 0.05828(4) 0.45311(3) 1.27254(2) 0.02675(12) Uani 1.000000 .
S1 S 0.2673(2) 0.28992(15) 0.84401(13) 0.0243(4) Uani 1.000000 .
S2 S -0.05139(19) 0.15190(13) 0.70814(11) 0.0145(3) Uani 1.000000 .
S3 S -0.0821(2) -0.02241(14) 0.77976(11) 0.0177(4) Uani 1.000000 .
S4 S 0.2217(2) 0.08865(15) 0.92300(12) 0.0218(4) Uani 1.000000 .
S5 S 0.80127(19) 0.21323(13) 0.90874(11) 0.0156(4) Uani 1.000000 .
S6 S 0.58517(18) 0.21279(13) 0.74240(11) 0.0130(3) Uani 1.000000 .
S7 S 0.35523(18) 0.00707(13) 0.72004(10) 0.0125(3) Uani 1.000000 .
S8 S 0.5515(2) -0.01999(13) 0.87980(11) 0.0168(4) Uani 1.000000 .
F1 F -0.0018(6) 0.4271(5) 1.1433(3) 0.0555(15) Uani 1.000000 .
F2 F -0.1383(5) 0.4536(4) 1.2799(3) 0.0429(12) Uani 1.000000 .
F3 F 0.1282(6) 0.6052(4) 1.2945(3) 0.0434(12) Uani 1.000000 .
F4 F 0.1167(7) 0.4834(4) 1.4015(3) 0.0499(14) Uani 1.000000 .
F5 F 0.2533(6) 0.4534(5) 1.2628(4) 0.0614(17) Uani 1.000000 .
F6 F -0.0117(6) 0.3034(4) 1.2487(4) 0.0474(13) Uani 1.000000 .
C1 C 0.3847(9) 0.4763(6) 0.8161(5) 0.0312(19) Uani 1.000000 .
H1a H 0.4660(15) 0.4547(9) 0.798(3) 0.047(3) Uiso 1.000000 GR
H1b H 0.372(2) 0.5286(18) 0.789(3) 0.047(3) Uiso 1.000000 GR
H1c H 0.411(3) 0.507(3) 0.8832(6) 0.047(3) Uiso 1.000000 GR
C2 C 0.2351(9) 0.3781(6) 0.7817(5) 0.0267(17) Uani 1.000000 .
H2a H 0.2117(9) 0.3419(6) 0.7146(5) 0.032(2) Uiso 1.000000 R
H2b H 0.1500(9) 0.3991(6) 0.7955(5) 0.032(2) Uiso 1.000000 R
C3 C 0.1023(8) 0.1727(5) 0.7992(4) 0.0149(14) Uani 1.000000 .
C4 C -0.1663(8) 0.0235(5) 0.7013(4) 0.0132(14) Uani 1.000000 .
C5 C -0.3126(7) -0.0379(5) 0.6384(4) 0.0108(13) Uani 1.000000 .
C6 C -0.3933(7) -0.0074(5) 0.5707(4) 0.0106(13) Uani 1.000000 .
C7 C -0.3514(7) 0.0842(5) 0.5425(4) 0.0120(13) Uani 1.000000 .
H7 H -0.2546(7) 0.1392(5) 0.5700(4) 0.0143(16) Uiso 1.000000 R
C8 C -0.5428(8) -0.0896(5) 0.5267(4) 0.0119(13) Uani 1.000000 .
C9 C 0.0857(8) 0.0909(5) 0.8334(4) 0.0163(14) Uani 1.000000 .
C10 C 0.1521(10) 0.1355(7) 1.0249(5) 0.033(2) Uani 1.000000 .
H10a H 0.0408(10) 0.0989(7) 1.0081(5) 0.040(2) Uiso 1.000000 R
H10b H 0.1959(10) 0.1144(7) 1.0745(5) 0.040(2) Uiso 1.000000 R
C11 C 0.1896(12) 0.2541(8) 1.0621(6) 0.048(3) Uani 1.000000 .
H11a H 0.145(6) 0.2760(11) 1.0141(15) 0.073(4) Uiso 1.000000 GR
H11b H 0.148(6) 0.2715(10) 1.115(3) 0.073(4) Uiso 1.000000 GR
H11c H 0.2996(12) 0.2914(8) 1.082(4) 0.073(4) Uiso 1.000000 GR
C12 C -0.5577(7) -0.1741(5) 0.5670(4) 0.0109(13) Uani 1.000000 .
C13 C -0.4173(8) -0.1448(5) 0.6341(4) 0.0131(14) Uani 1.000000 .
C14 C -0.4019(8) -0.2157(5) 0.6805(4) 0.0179(15) Uani 1.000000 .
H14 H -0.3094(8) -0.1991(5) 0.7234(4) 0.0214(18) Uiso 1.000000 R
C15 C -0.5239(9) -0.3098(6) 0.6623(5) 0.0244(17) Uani 1.000000 .
H15 H -0.5128(9) -0.3564(6) 0.6938(5) 0.029(2) Uiso 1.000000 R
C16 C -0.6639(9) -0.3378(5) 0.5981(4) 0.0197(16) Uani 1.000000 .
H16 H -0.7457(9) -0.4016(5) 0.5877(4) 0.0237(19) Uiso 1.000000 R
C17 C -0.6798(8) -0.2690(5) 0.5498(4) 0.0148(14) Uani 1.000000 .
H17 H -0.7723(8) -0.2869(5) 0.5062(4) 0.0178(17) Uiso 1.000000 R
C18 C 0.7473(10) 0.4051(6) 0.9632(5) 0.034(2) Uani 1.000000 .
H18a H 0.6428(12) 0.365(3) 0.926(2) 0.051(3) Uiso 1.000000 GR
H18b H 0.755(5) 0.404(4) 1.0258(14) 0.051(3) Uiso 1.000000 GR
H18c H 0.777(4) 0.4784(15) 0.965(3) 0.051(3) Uiso 1.000000 GR
C19 C 0.8527(8) 0.3547(5) 0.9214(5) 0.0199(15) Uani 1.000000 .
H19a H 0.9575(8) 0.3947(5) 0.9607(5) 0.0239(18) Uiso 1.000000 R
H19b H 0.8508(8) 0.3612(5) 0.8602(5) 0.0239(18) Uiso 1.000000 R
C20 C 0.6277(8) 0.1525(5) 0.8223(4) 0.0141(14) Uani 1.000000 .
C21 C 0.4020(7) 0.1174(5) 0.6829(4) 0.0102(13) Uani 1.000000 .
C22 C 0.3047(7) 0.1294(5) 0.6141(4) 0.0128(14) Uani 1.000000 .
C23 C 0.1500(7) 0.0537(5) 0.5602(4) 0.0110(13) Uani 1.000000 .
C24 C 0.0835(7) 0.1011(5) 0.5027(4) 0.0107(13) Uani 1.000000 .
C25 C -0.0628(7) 0.0501(5) 0.4435(4) 0.0090(13) Uani 1.000000 .
H25 H -0.1029(7) 0.0835(5) 0.4069(4) 0.0109(15) Uiso 1.000000 R
C26 C 0.5215(8) 0.0545(5) 0.8101(4) 0.0145(14) Uani 1.000000 .
C27 C 0.3719(8) -0.1374(5) 0.8396(5) 0.0177(15) Uani 1.000000 .
H27a H 0.2881(8) -0.1160(5) 0.8557(5) 0.0212(18) Uiso 1.000000 R
H27b H 0.3457(8) -0.1721(5) 0.7721(5) 0.0212(18) Uiso 1.000000 R
C28 C 0.3977(8) -0.2141(6) 0.8879(5) 0.0211(16) Uani 1.000000 .
H28a H 0.476(4) -0.239(3) 0.868(2) 0.032(2) Uiso 1.000000 GR
H28b H 0.431(5) -0.1772(12) 0.9546(5) 0.032(2) Uiso 1.000000 GR
H28c H 0.3030(15) -0.2749(18) 0.872(2) 0.032(2) Uiso 1.000000 GR
C29 C 0.3323(7) 0.2255(5) 0.5848(4) 0.0114(13) Uani 1.000000 .
C30 C 0.1969(7) 0.2083(5) 0.5192(4) 0.0113(13) Uani 1.000000 .
C31 C 0.1853(8) 0.2872(6) 0.4826(4) 0.0188(15) Uani 1.000000 .
H31 H 0.0951(8) 0.2758(6) 0.4400(4) 0.0225(18) Uiso 1.000000 R
C32 C 0.3111(8) 0.3830(5) 0.5110(5) 0.0211(16) Uani 1.000000 .
H32 H 0.3053(8) 0.4368(5) 0.4874(5) 0.0253(19) Uiso 1.000000 R
C33 C 0.4453(8) 0.4000(5) 0.5737(5) 0.0218(16) Uani 1.000000 .
H33 H 0.5286(8) 0.4650(5) 0.5913(5) 0.0262(19) Uiso 1.000000 R
C34 C 0.4585(8) 0.3221(5) 0.6113(4) 0.0180(15) Uani 1.000000 .
H34 H 0.5497(8) 0.3342(5) 0.6534(4) 0.0216(18) Uiso 1.000000 R


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
Ta1 F1 1.882(5) . ?
Ta1 F2 1.879(5) . ?
Ta1 F3 1.916(5) . ?
Ta1 F4 1.865(4) . ?
Ta1 F5 1.869(5) . ?
Ta1 F6 1.880(5) . ?
S1 C2 1.818(7) . ?
S1 C3 1.738(7) . ?
S2 C3 1.743(7) . ?
S2 C4 1.741(7) . ?
S3 C4 1.715(6) . ?
S3 C9 1.730(7) . ?
S4 C9 1.746(6) . ?
S4 C10 1.827(8) . ?
S5 C19 1.815(7) . ?
S5 C20 1.735(6) . ?
S6 C20 1.734(6) . ?
S6 C21 1.731(6) . ?
S7 C21 1.737(6) . ?
S7 C26 1.731(7) . ?
S8 C26 1.735(6) . ?
S8 C27 1.821(7) . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C1 C2 1.518(10) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C3 C9 1.357(9) . ?
C4 C5 1.403(9) . ?
C5 C6 1.430(8) . ?
C5 C13 1.483(9) . ?
C6 C7 1.418(9) . ?
C6 C8 1.424(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(9) 2_456 ?
C8 C12 1.452(8) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C10 C11 1.487(12) . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C12 C13 1.413(9) . ?
C12 C17 1.381(9) . ?
C13 C14 1.397(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(9) . ?
C17 H17 0.9300 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C18 C19 1.508(11) . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C20 C26 1.358(9) . ?
C21 C22 1.373(9) . ?
C22 C23 1.453(9) . ?
C22 C29 1.487(8) . ?
C23 C24 1.420(8) . ?
C23 C25 1.401(9) 2_556 ?
C24 C25 1.373(9) . ?
C24 C30 1.464(9) . ?
C25 H25 0.9300 . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C27 C28 1.514(9) . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C29 C30 1.409(9) . ?
C29 C34 1.392(9) . ?
C30 C31 1.389(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(9) . ?
C34 H34 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Ta1 F1 88.9(2) . . ?
F3 Ta1 F1 88.8(2) . . ?
F3 Ta1 F2 89.2(2) . . ?
F4 Ta1 F1 178.0(2) . . ?
F4 Ta1 F2 90.1(2) . . ?
F4 Ta1 F3 89.5(2) . . ?
F5 Ta1 F1 89.9(2) . . ?
F5 Ta1 F2 178.7(2) . . ?
F5 Ta1 F3 90.3(2) . . ?
F5 Ta1 F4 91.0(2) . . ?
F6 Ta1 F1 90.2(2) . . ?
F6 Ta1 F2 90.7(2) . . ?
F6 Ta1 F3 179.0(2) . . ?
F6 Ta1 F4 91.5(2) . . ?
F6 Ta1 F5 89.8(3) . . ?
C3 S1 C2 106.3(3) . . ?
C4 S2 C3 97.0(3) . . ?
C9 S3 C4 97.7(3) . . ?
C10 S4 C9 101.4(3) . . ?
C20 S5 C19 102.2(3) . . ?
C21 S6 C20 97.0(3) . . ?
C26 S7 C21 97.0(3) . . ?
C27 S8 C26 103.9(3) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C1 C2 S1 105.6(5) . . ?
H2a C2 S1 110.6(8) . . ?
H2a C2 C1 110.6(9) . . ?
H2b C2 S1 110.6(8) . . ?
H2b C2 C1 110.6(9) . . ?
H2b C2 H2a 108.7 . . ?
S2 C3 S1 122.8(4) . . ?
C9 C3 S1 121.5(5) . . ?
C9 C3 S2 115.7(5) . . ?
S3 C4 S2 113.1(4) . . ?
C5 C4 S2 124.3(5) . . ?
C5 C4 S3 122.6(5) . . ?
C6 C5 C4 127.1(6) . . ?
C13 C5 C4 125.8(5) . . ?
C13 C5 C6 106.9(5) . . ?
C7 C6 C5 132.5(6) . . ?
C8 C6 C5 108.7(5) . . ?
C8 C6 C7 118.8(6) . . ?
H7 C7 C6 120.7(4) . . ?
C8 C7 C6 118.5(6) 2_456 . ?
C8 C7 H7 120.7(4) 2_456 . ?
C7 C8 C6 122.7(6) 2_456 . ?
C12 C8 C6 108.4(5) . . ?
C12 C8 C7 128.9(6) . 2_456 ?
S4 C9 S3 117.9(4) . . ?
C3 C9 S3 116.4(5) . . ?
C3 C9 S4 125.6(5) . . ?
H10a C10 S4 108.5(7) . . ?
H10b C10 S4 108.5(9) . . ?
H10b C10 H10a 107.5 . . ?
C11 C10 S4 114.9(6) . . ?
C11 C10 H10a 108.5(9) . . ?
C11 C10 H10b 108.5(9) . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C13 C12 C8 108.1(6) . . ?
C17 C12 C8 131.0(6) . . ?
C17 C12 C13 120.9(6) . . ?
C12 C13 C5 107.8(5) . . ?
C14 C13 C5 133.4(6) . . ?
C14 C13 C12 118.7(6) . . ?
H14 C14 C13 120.2(4) . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2(4) . . ?
H15 C15 C14 119.0(9) . . ?
C16 C15 C14 121.9(6) . . ?
C16 C15 H15 119.0(10) . . ?
H16 C16 C15 120.5(4) . . ?
C17 C16 C15 119.1(6) . . ?
C17 C16 H16 120.5(9) . . ?
C16 C17 C12 119.7(6) . . ?
H17 C17 C12 120.2(4) . . ?
H17 C17 C16 120.2(4) . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C19 C18 H18a 109.5 . . ?
C19 C18 H18b 109.5 . . ?
C19 C18 H18c 109.5 . . ?
C18 C19 S5 113.7(5) . . ?
H19a C19 S5 108.8(7) . . ?
H19a C19 C18 108.8(4) . . ?
H19b C19 S5 108.8(7) . . ?
H19b C19 C18 108.8(4) . . ?
H19b C19 H19a 107.7 . . ?
S6 C20 S5 120.7(4) . . ?
C26 C20 S5 123.0(5) . . ?
C26 C20 S6 116.2(5) . . ?
S7 C21 S6 113.1(3) . . ?
C22 C21 S6 122.8(5) . . ?
C22 C21 S7 124.1(5) . . ?
C23 C22 C21 126.7(6) . . ?
C29 C22 C21 126.8(6) . . ?
C29 C22 C23 106.4(5) . . ?
C24 C23 C22 108.8(5) . . ?
C25 C23 C22 132.5(6) 2_556 . ?
C25 C23 C24 118.7(6) 2_556 . ?
C25 C24 C23 123.2(6) . . ?
C30 C24 C23 108.1(5) . . ?
C30 C24 C25 128.7(6) . . ?
C24 C25 C23 118.1(5) . 2_556 ?
H25 C25 C23 120.9(3) . 2_556 ?
H25 C25 C24 120.9(4) . . ?
S8 C26 S7 121.7(4) . . ?
C20 C26 S7 116.3(5) . . ?
C20 C26 S8 122.0(5) . . ?
H27a C27 S8 110.4(7) . . ?
H27b C27 S8 110.4(7) . . ?
H27b C27 H27a 108.6 . . ?
C28 C27 S8 106.9(5) . . ?
C28 C27 H27a 110.4(4) . . ?
C28 C27 H27b 110.4(4) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C30 C29 C22 108.0(5) . . ?
C34 C29 C22 132.5(6) . . ?
C34 C29 C30 119.5(6) . . ?
C29 C30 C24 108.6(5) . . ?
C31 C30 C24 130.2(6) . . ?
C31 C30 C29 121.2(6) . . ?
H31 C31 C30 120.9(9) . . ?
C32 C31 C30 118.3(6) . . ?
C32 C31 H31 120.9(9) . . ?
H32 C32 C31 119.5(9) . . ?
C33 C32 C31 121.0(6) . . ?
C33 C32 H32 119.5(9) . . ?
H33 C33 C32 119.3(4) . . ?
C34 C33 C32 121.4(6) . . ?
C34 C33 H33 119.3(9) . . ?
C33 C34 C29 118.6(6) . . ?
H34 C34 C29 120.7(4) . . ?
H34 C34 C33 120.7(4) . . ?



_database_code_depnum_ccdc_archive 'CCDC 1010188'
