# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_14b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Bis(pentafluoropheny)diselenium undecafluorodiarsenate'
_chemical_name_common            
'Bis(pentafluoropheny)diselenium undecafluorodiarsenate'
_chemical_melting_point          ?
_chemical_formula_moiety         (C6F5)2Se2(+)As2F11(-)
_chemical_formula_sum            'C12 As2 F21 Se2'
_chemical_formula_weight         850.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.5406(18)
_cell_length_b                   8.5891(18)
_cell_length_c                   14.093(3)
_cell_angle_alpha                84.900(5)
_cell_angle_beta                 84.781(5)
_cell_angle_gamma                88.091(5)
_cell_volume                     1025.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.
_cell_measurement_theta_max      23.

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             790
_exptl_absorpt_coefficient_mu    7.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   Bruker_2000_NT-Software_Reference_Manual

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      143(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  Bruker_CCD
_diffrn_measurement_method       omega_scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16040
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         30.60
_reflns_number_total             6115
_reflns_number_gt                4844
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0357P)²+0.3519P] 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         6115
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Se1 Se 0.25450(3) 0.67517(3) 0.434069(17) 0.02196(6) Uani 1 1 d . . .
As2 As 0.77266(3) 0.69567(3) 0.383161(17) 0.02037(6) Uani 1 1 d . . .
Se2 Se 0.27904(4) 0.90248(3) 0.504106(18) 0.02970(7) Uani 1 1 d . . .
As1 As 0.83721(3) 0.80683(3) 0.116004(19) 0.02530(7) Uani 1 1 d . . .
F17 F 0.63688(18) 0.84629(17) 0.37370(12) 0.0321(4) Uani 1 1 d . . .
F18 F 0.62535(18) 0.56477(17) 0.38796(12) 0.0307(3) Uani 1 1 d . . .
F14 F 0.96010(19) 0.6508(2) 0.10648(13) 0.0389(4) Uani 1 1 d . . .
F20 F 0.91946(17) 0.82821(17) 0.37024(11) 0.0301(3) Uani 1 1 d . . .
F15 F 0.97794(18) 0.89566(19) 0.16688(12) 0.0336(4) Uani 1 1 d . . .
F12 F 0.70584(19) 0.94216(19) 0.15661(13) 0.0401(4) Uani 1 1 d . . .
F13 F 0.68693(19) 0.6974(2) 0.09381(13) 0.0389(4) Uani 1 1 d . . .
F19 F 0.90878(19) 0.54497(18) 0.38391(13) 0.0352(4) Uani 1 1 d . . .
F21 F 0.7601(2) 0.69418(19) 0.50403(11) 0.0381(4) Uani 1 1 d . . .
F11 F 0.8739(2) 0.8914(2) 0.00509(13) 0.0475(5) Uani 1 1 d . . .
F4 F 0.2936(2) 0.5217(2) 0.09077(11) 0.0360(4) Uani 1 1 d . . .
F1 F 0.34389(18) 1.00056(16) 0.31240(11) 0.0283(3) Uani 1 1 d . . .
F2 F 0.39059(19) 1.04982(19) 0.12112(12) 0.0356(4) Uani 1 1 d . . .
F5 F 0.24183(19) 0.47103(17) 0.28375(11) 0.0296(3) Uani 1 1 d . . .
F3 F 0.3680(2) 0.8123(2) 0.01063(11) 0.0390(4) Uani 1 1 d . . .
C10 C 0.2907(3) 0.7342(3) 0.30269(16) 0.0207(5) Uani 1 1 d . . .
C15 C 0.2791(3) 0.6131(3) 0.24343(18) 0.0232(5) Uani 1 1 d . . .
C11 C 0.3292(3) 0.8820(3) 0.25904(18) 0.0225(5) Uani 1 1 d . . .
C14 C 0.3052(3) 0.6379(3) 0.14539(18) 0.0270(5) Uani 1 1 d . . .
C13 C 0.3418(3) 0.7863(3) 0.10489(18) 0.0285(6) Uani 1 1 d . . .
C12 C 0.3537(3) 0.9083(3) 0.16102(19) 0.0256(5) Uani 1 1 d . . .
F16 F 0.7858(2) 0.69348(19) 0.25520(11) 0.0348(4) Uani 1 1 d . . .
F6 F -0.03933(18) 0.8677(2) 0.62314(12) 0.0355(4) Uani 1 1 d . . .
F10 F 0.49814(18) 0.73970(19) 0.64472(12) 0.0333(4) Uani 1 1 d . . .
F8 F 0.1359(2) 0.6584(2) 0.91354(11) 0.0407(4) Uani 1 1 d . . .
F9 F 0.4350(2) 0.6377(2) 0.83083(12) 0.0407(4) Uani 1 1 d . . .
F7 F -0.10099(19) 0.7716(2) 0.80961(12) 0.0376(4) Uani 1 1 d . . .
C20 C 0.2305(3) 0.8078(3) 0.63030(17) 0.0219(5) Uani 1 1 d . . .
C25 C 0.3506(3) 0.7484(3) 0.68463(18) 0.0238(5) Uani 1 1 d . . .
C22 C 0.0460(3) 0.7622(3) 0.76870(19) 0.0260(5) Uani 1 1 d . . .
C21 C 0.0784(3) 0.8126(3) 0.67374(18) 0.0245(5) Uani 1 1 d . . .
C24 C 0.3188(3) 0.6955(3) 0.77937(19) 0.0270(5) Uani 1 1 d . . .
C23 C 0.1669(3) 0.7046(3) 0.82192(18) 0.0274(5) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Se1 C10 1.876(2) . ?
Se1 Se2 2.2886(5) . ?
As2 F21 1.6959(17) . ?
As2 F18 1.7078(16) . ?
As2 F20 1.7082(15) . ?
As2 F19 1.7108(14) . ?
As2 F17 1.7128(14) . ?
As2 F16 1.7985(16) . ?
Se2 C20 1.904(2) . ?
As1 F11 1.6715(18) . ?
As1 F14 1.6815(16) . ?
As1 F13 1.6836(17) . ?
As1 F12 1.6888(16) . ?
As1 F15 1.6900(16) . ?
As1 F16 2.1263(16) . ?
F4 C14 1.325(3) . ?
F1 C11 1.334(3) . ?
F2 C12 1.328(3) . ?
F5 C15 1.336(3) . ?
F3 C13 1.327(3) . ?
C10 C11 1.396(3) . ?
C10 C15 1.402(4) . ?
C15 C14 1.378(3) . ?
C11 C12 1.378(3) . ?
C14 C13 1.384(4) . ?
C13 C12 1.379(4) . ?
F6 C21 1.335(3) . ?
F10 C25 1.335(3) . ?
F8 C23 1.322(3) . ?
F9 C24 1.339(3) . ?
F7 C22 1.336(3) . ?
C20 C21 1.385(4) . ?
C20 C25 1.392(3) . ?
C25 C24 1.377(4) . ?
C22 C21 1.376(4) . ?
C22 C23 1.383(4) . ?
C24 C23 1.382(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
C10 Se1 Se2 103.92(8) . . ?
F21 As2 F18 91.91(8) . . ?
F21 As2 F20 91.89(8) . . ?
F18 As2 F20 176.16(8) . . ?
F21 As2 F19 92.02(9) . . ?
F18 As2 F19 89.98(8) . . ?
F20 As2 F19 90.47(8) . . ?
F21 As2 F17 92.08(8) . . ?
F18 As2 F17 89.73(8) . . ?
F20 As2 F17 89.55(7) . . ?
F19 As2 F17 175.90(8) . . ?
F21 As2 F16 178.97(8) . . ?
F18 As2 F16 87.34(8) . . ?
F20 As2 F16 88.86(8) . . ?
F19 As2 F16 87.27(8) . . ?
F17 As2 F16 88.63(8) . . ?
C20 Se2 Se1 93.71(7) . . ?
F11 As1 F14 98.17(9) . . ?
F11 As1 F13 97.20(9) . . ?
F14 As1 F13 89.74(9) . . ?
F11 As1 F12 97.43(9) . . ?
F14 As1 F12 164.38(9) . . ?
F13 As1 F12 89.22(9) . . ?
F11 As1 F15 97.39(9) . . ?
F14 As1 F15 88.48(8) . . ?
F13 As1 F15 165.41(8) . . ?
F12 As1 F15 88.62(8) . . ?
F11 As1 F16 178.02(8) . . ?
F14 As1 F16 81.38(8) . . ?
F13 As1 F16 80.88(8) . . ?
F12 As1 F16 83.07(8) . . ?
F15 As1 F16 84.53(7) . . ?
C11 C10 C15 117.7(2) . . ?
C11 C10 Se1 127.47(19) . . ?
C15 C10 Se1 114.79(17) . . ?
F5 C15 C14 119.8(2) . . ?
F5 C15 C10 118.7(2) . . ?
C14 C15 C10 121.5(2) . . ?
F1 C11 C12 118.8(2) . . ?
F1 C11 C10 120.0(2) . . ?
C12 C11 C10 121.2(2) . . ?
F4 C14 C15 120.5(2) . . ?
F4 C14 C13 120.6(2) . . ?
C15 C14 C13 118.9(2) . . ?
F3 C13 C12 119.1(2) . . ?
F3 C13 C14 119.8(3) . . ?
C12 C13 C14 121.1(2) . . ?
F2 C12 C11 120.1(2) . . ?
F2 C12 C13 120.4(2) . . ?
C11 C12 C13 119.5(2) . . ?
As2 F16 As1 150.46(9) . . ?
C21 C20 C25 118.5(2) . . ?
C21 C20 Se2 120.98(18) . . ?
C25 C20 Se2 120.14(19) . . ?
F10 C25 C24 119.2(2) . . ?
F10 C25 C20 120.1(2) . . ?
C24 C25 C20 120.7(2) . . ?
F7 C22 C21 120.1(2) . . ?
F7 C22 C23 120.3(2) . . ?
C21 C22 C23 119.6(2) . . ?
F6 C21 C22 119.0(2) . . ?
F6 C21 C20 119.8(2) . . ?
C22 C21 C20 121.2(2) . . ?
F9 C24 C25 120.2(2) . . ?
F9 C24 C23 119.8(2) . . ?
C25 C24 C23 119.9(2) . . ?
F8 C23 C24 120.4(2) . . ?
F8 C23 C22 119.6(2) . . ?
C24 C23 C22 120.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Se1 Se2 C20 178.14(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        30.60
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 999869'
#######################################################################
#
#                 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_16a
_audit_creation_date             2013-07-25
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H50 S2'
_chemical_formula_sum            'C48 H50 S2'
_chemical_formula_weight         691.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 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'

_cell_length_a                   15.695(3)
_cell_length_b                   15.264(2)
_cell_length_c                   16.274(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.450(10)
_cell_angle_gamma                90.00
_cell_volume                     3891.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.990
_cell_measurement_theta_min      6.483
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10766
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'normal-focus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count 197
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_reflns_number_gt                5949
_reflns_number_total             8906
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8906
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0829P)²+1.0832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1663
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C22(H22), C23(H23), C24(H24), C32(H32),
 C34(H34), C42(H42), C44(H44), C52(H52), C54(H54), C62(H62), C64(H64)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.20391(4) 0.83220(4) 0.46665(4) 0.02915(16) Uani 1 1 d . . .
S2 S 0.25849(4) 0.77072(4) 0.57052(4) 0.02795(16) Uani 1 1 d . . .
C10 C 0.12602(15) 0.75617(16) 0.42487(15) 0.0269(5) Uani 1 1 d . . .
C11 C 0.12175(16) 0.74447(16) 0.33906(15) 0.0282(5) Uani 1 1 d . . .
C12 C 0.05913(18) 0.68959(18) 0.30333(17) 0.0381(6) Uani 1 1 d . . .
H12 H 0.0558 0.6811 0.2466 0.046 Uiso 1 1 calc R . .
C13 C 0.00148(19) 0.6473(2) 0.35153(17) 0.0431(7) Uani 1 1 d . . .
H13 H -0.0389 0.6092 0.3274 0.052 Uiso 1 1 calc R . .
C14 C 0.00442(17) 0.66220(18) 0.43492(17) 0.0372(6) Uani 1 1 d . . .
H14 H -0.0353 0.6348 0.4664 0.045 Uiso 1 1 calc R . .
C15 C 0.06535(15) 0.71731(16) 0.47365(15) 0.0280(5) Uani 1 1 d . . .
C20 C 0.37061(15) 0.77435(16) 0.55715(14) 0.0254(5) Uani 1 1 d . . .
C21 C 0.41248(16) 0.85231(16) 0.53601(14) 0.0271(5) Uani 1 1 d . . .
C22 C 0.50102(17) 0.85156(18) 0.53313(16) 0.0337(6) Uani 1 1 d . . .
H22 H 0.5289 0.9018 0.5167 0.040 Uiso 1 1 calc R . .
C23 C 0.54808(17) 0.77774(18) 0.55415(18) 0.0375(6) Uani 1 1 d . . .
H23 H 0.6072 0.7786 0.5523 0.045 Uiso 1 1 calc R . .
C24 C 0.50731(17) 0.70260(18) 0.57788(17) 0.0350(6) Uani 1 1 d . . .
H24 H 0.5396 0.6537 0.5936 0.042 Uiso 1 1 calc R . .
C25 C 0.41836(16) 0.69862(16) 0.57868(15) 0.0283(5) Uani 1 1 d . . .
C30 C 0.17970(16) 0.79084(16) 0.28341(14) 0.0270(5) Uani 1 1 d . . .
C31 C 0.16230(16) 0.87711(16) 0.25768(15) 0.0294(5) Uani 1 1 d . . .
C32 C 0.21455(17) 0.91636(17) 0.20214(16) 0.0329(6) Uani 1 1 d . . .
H32 H 0.2023 0.9732 0.1846 0.040 Uiso 1 1 calc R . .
C33 C 0.28426(17) 0.87369(19) 0.17205(15) 0.0353(6) Uani 1 1 d . . .
C34 C 0.30067(17) 0.78899(19) 0.19872(16) 0.0365(6) Uani 1 1 d . . .
H34 H 0.3472 0.7593 0.1793 0.044 Uiso 1 1 calc R . .
C35 C 0.24989(18) 0.74686(17) 0.25357(15) 0.0324(6) Uani 1 1 d . . .
C36 C 0.0883(2) 0.92815(19) 0.2887(2) 0.0453(7) Uani 1 1 d . . .
H36A H 0.1014 0.9452 0.3448 0.068 Uiso 1 1 calc R . .
H36B H 0.0381 0.8922 0.2855 0.068 Uiso 1 1 calc R . .
H36C H 0.0785 0.9795 0.2554 0.068 Uiso 1 1 calc R . .
C37 C 0.3411(2) 0.9187(2) 0.11307(19) 0.0549(9) Uani 1 1 d . . .
H37A H 0.3148 0.9162 0.0583 0.082 Uiso 1 1 calc R . .
H37B H 0.3954 0.8897 0.1143 0.082 Uiso 1 1 calc R . .
H37C H 0.3491 0.9788 0.1292 0.082 Uiso 1 1 calc R . .
C38 C 0.2698(2) 0.6546(2) 0.2815(2) 0.0497(8) Uani 1 1 d . . .
H38A H 0.2238 0.6165 0.2633 0.075 Uiso 1 1 calc R . .
H38B H 0.2768 0.6531 0.3405 0.075 Uiso 1 1 calc R . .
H38C H 0.3216 0.6354 0.2586 0.075 Uiso 1 1 calc R . .
C40 C 0.06021(15) 0.73348(16) 0.56385(15) 0.0272(5) Uani 1 1 d . . .
C41 C 0.07911(16) 0.66498(17) 0.62010(15) 0.0294(5) Uani 1 1 d . . .
C42 C 0.06659(17) 0.67813(18) 0.70292(16) 0.0341(6) Uani 1 1 d . . .
H42 H 0.0793 0.6328 0.7399 0.041 Uiso 1 1 calc R . .
C43 C 0.03579(18) 0.75657(19) 0.73243(17) 0.0374(6) Uani 1 1 d . . .
C44 C 0.01985(18) 0.82374(18) 0.67671(18) 0.0393(6) Uani 1 1 d . . .
H44 H 0.0014 0.8775 0.6959 0.047 Uiso 1 1 calc R . .
C45 C 0.03035(17) 0.81402(17) 0.59259(17) 0.0344(6) Uani 1 1 d . . .
C46 C 0.11360(19) 0.57850(18) 0.59180(17) 0.0395(6) Uani 1 1 d . . .
H46A H 0.1356 0.5456 0.6387 0.059 Uiso 1 1 calc R . .
H46B H 0.1585 0.5889 0.5555 0.059 Uiso 1 1 calc R . .
H46C H 0.0686 0.5460 0.5632 0.059 Uiso 1 1 calc R . .
C47 C 0.0191(2) 0.7682(2) 0.82269(18) 0.0519(8) Uani 1 1 d . . .
H47A H -0.0404 0.7585 0.8303 0.078 Uiso 1 1 calc R . .
H47B H 0.0343 0.8267 0.8397 0.078 Uiso 1 1 calc R . .
H47C H 0.0527 0.7269 0.8551 0.078 Uiso 1 1 calc R . .
C48 C 0.0094(2) 0.8904(2) 0.5360(2) 0.0487(8) Uani 1 1 d . . .
H48A H 0.0601 0.9242 0.5293 0.073 Uiso 1 1 calc R . .
H48B H -0.0330 0.9265 0.5593 0.073 Uiso 1 1 calc R . .
H48C H -0.0122 0.8689 0.4833 0.073 Uiso 1 1 calc R . .
C50 C 0.36586(15) 0.93786(16) 0.52496(15) 0.0268(5) Uani 1 1 d . . .
C51 C 0.34629(16) 0.97429(17) 0.44699(15) 0.0308(6) Uani 1 1 d . . .
C52 C 0.29797(17) 1.05140(17) 0.44166(16) 0.0338(6) Uani 1 1 d . . .
H52 H 0.2826 1.0742 0.3899 0.041 Uiso 1 1 calc R . .
C53 C 0.27232(16) 1.09479(17) 0.51043(17) 0.0342(6) Uani 1 1 d . . .
C54 C 0.29782(17) 1.06057(17) 0.58719(17) 0.0341(6) Uani 1 1 d . . .
H54 H 0.2837 1.0905 0.6343 0.041 Uiso 1 1 calc R . .
C55 C 0.34372(16) 0.98313(16) 0.59554(15) 0.0294(5) Uani 1 1 d . . .
C56 C 0.3760(2) 0.93228(19) 0.37035(16) 0.0407(7) Uani 1 1 d . . .
H56A H 0.3546 0.9649 0.3231 0.061 Uiso 1 1 calc R . .
H56B H 0.3551 0.8732 0.3665 0.061 Uiso 1 1 calc R . .
H56C H 0.4373 0.9319 0.3725 0.061 Uiso 1 1 calc R . .
C57 C 0.2196(2) 1.1779(2) 0.5030(2) 0.0499(8) Uani 1 1 d . . .
H57A H 0.2566 1.2272 0.4971 0.075 Uiso 1 1 calc R . .
H57B H 0.1884 1.1851 0.5515 0.075 Uiso 1 1 calc R . .
H57C H 0.1803 1.1739 0.4556 0.075 Uiso 1 1 calc R . .
C58 C 0.3729(2) 0.94987(18) 0.67995(16) 0.0378(6) Uani 1 1 d . . .
H58A H 0.3529 0.8910 0.6865 0.057 Uiso 1 1 calc R . .
H58B H 0.3502 0.9867 0.7211 0.057 Uiso 1 1 calc R . .
H58C H 0.4341 0.9508 0.6859 0.057 Uiso 1 1 calc R . .
C60 C 0.37901(15) 0.61353(16) 0.60313(15) 0.0280(5) Uani 1 1 d . . .
C61 C 0.37368(17) 0.54505(17) 0.54621(16) 0.0327(6) Uani 1 1 d . . .
C62 C 0.34056(18) 0.46458(17) 0.56933(19) 0.0393(7) Uani 1 1 d . . .
H62 H 0.3350 0.4198 0.5306 0.047 Uiso 1 1 calc R . .
C63 C 0.31568(17) 0.44942(17) 0.6486(2) 0.0399(7) Uani 1 1 d . . .
C64 C 0.32423(17) 0.51758(18) 0.70492(18) 0.0384(6) Uani 1 1 d . . .
H64 H 0.3092 0.5080 0.7586 0.046 Uiso 1 1 calc R . .
C65 C 0.35452(16) 0.59991(17) 0.68393(16) 0.0327(6) Uani 1 1 d . . .
C66 C 0.4031(2) 0.5572(2) 0.46052(17) 0.0463(7) Uani 1 1 d . . .
H66A H 0.3775 0.6091 0.4366 0.069 Uiso 1 1 calc R . .
H66B H 0.3864 0.5073 0.4274 0.069 Uiso 1 1 calc R . .
H66C H 0.4641 0.5629 0.4629 0.069 Uiso 1 1 calc R . .
C67 C 0.2773(2) 0.3624(2) 0.6721(2) 0.0562(9) Uani 1 1 d . . .
H67A H 0.2172 0.3624 0.6570 0.084 Uiso 1 1 calc R . .
H67B H 0.2861 0.3538 0.7304 0.084 Uiso 1 1 calc R . .
H67C H 0.3044 0.3158 0.6437 0.084 Uiso 1 1 calc R . .
C68 C 0.3593(2) 0.6722(2) 0.74749(18) 0.0450(7) Uani 1 1 d . . .
H68A H 0.4057 0.7108 0.7370 0.067 Uiso 1 1 calc R . .
H68B H 0.3685 0.6471 0.8014 0.067 Uiso 1 1 calc R . .
H68C H 0.3068 0.7046 0.7445 0.067 Uiso 1 1 calc R . .


_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 S2 2.0731(9) . ?
S1 C10 1.790(2) . ?
S2 C20 1.787(2) . ?
C10 C11 1.405(3) . ?
C10 C15 1.407(3) . ?
C11 C12 1.392(4) . ?
C11 C30 1.499(3) . ?
C12 C13 1.391(4) . ?
C13 C14 1.374(4) . ?
C14 C15 1.395(3) . ?
C15 C40 1.495(3) . ?
C20 C21 1.412(3) . ?
C20 C25 1.410(3) . ?
C21 C22 1.393(4) . ?
C21 C50 1.502(3) . ?
C22 C23 1.379(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.398(4) . ?
C25 C60 1.502(3) . ?
C30 C31 1.404(3) . ?
C30 C35 1.402(4) . ?
C31 C32 1.392(4) . ?
C31 C36 1.510(4) . ?
C32 C33 1.388(4) . ?
C33 C34 1.383(4) . ?
C33 C37 1.514(4) . ?
C34 C35 1.390(4) . ?
C35 C38 1.507(4) . ?
C40 C41 1.409(3) . ?
C40 C45 1.406(4) . ?
C41 C42 1.388(4) . ?
C41 C46 1.509(4) . ?
C42 C43 1.388(4) . ?
C43 C44 1.382(4) . ?
C43 C47 1.518(4) . ?
C44 C45 1.397(4) . ?
C45 C48 1.509(4) . ?
C50 C51 1.402(3) . ?
C50 C55 1.402(3) . ?
C51 C52 1.400(4) . ?
C51 C56 1.501(4) . ?
C52 C53 1.381(4) . ?
C53 C54 1.390(4) . ?
C53 C57 1.515(4) . ?
C54 C55 1.387(4) . ?
C55 C58 1.509(3) . ?
C60 C61 1.396(3) . ?
C60 C65 1.407(4) . ?
C61 C62 1.394(4) . ?
C61 C66 1.506(4) . ?
C62 C63 1.389(4) . ?
C63 C64 1.388(4) . ?
C63 C67 1.517(4) . ?
C64 C65 1.393(4) . ?
C65 C68 1.511(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
C10 S1 S2 104.80(8) . . ?
C20 S2 S1 104.37(8) . . ?
C11 C10 S1 116.77(18) . . ?
C11 C10 C15 120.9(2) . . ?
C15 C10 S1 121.93(19) . . ?
C10 C11 C30 123.1(2) . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 C30 118.1(2) . . ?
C13 C12 C11 120.7(2) . . ?
C14 C13 C12 119.7(2) . . ?
C13 C14 C15 121.8(2) . . ?
C10 C15 C40 124.2(2) . . ?
C14 C15 C10 117.9(2) . . ?
C14 C15 C40 117.8(2) . . ?
C21 C20 S2 122.15(19) . . ?
C25 C20 S2 117.18(18) . . ?
C25 C20 C21 120.2(2) . . ?
C20 C21 C50 122.1(2) . . ?
C22 C21 C20 118.8(2) . . ?
C22 C21 C50 118.9(2) . . ?
C23 C22 C21 121.2(2) . . ?
C22 C23 C24 119.9(2) . . ?
C23 C24 C25 121.3(3) . . ?
C20 C25 C60 123.6(2) . . ?
C24 C25 C20 118.6(2) . . ?
C24 C25 C60 117.8(2) . . ?
C31 C30 C11 120.6(2) . . ?
C35 C30 C11 120.1(2) . . ?
C35 C30 C31 119.3(2) . . ?
C30 C31 C36 121.6(2) . . ?
C32 C31 C30 119.1(2) . . ?
C32 C31 C36 119.3(2) . . ?
C33 C32 C31 122.3(2) . . ?
C32 C33 C37 121.2(3) . . ?
C34 C33 C32 117.6(2) . . ?
C34 C33 C37 121.2(3) . . ?
C33 C34 C35 122.1(3) . . ?
C30 C35 C38 119.7(2) . . ?
C34 C35 C30 119.6(2) . . ?
C34 C35 C38 120.6(3) . . ?
C41 C40 C15 119.6(2) . . ?
C45 C40 C15 120.6(2) . . ?
C45 C40 C41 119.6(2) . . ?
C40 C41 C46 121.1(2) . . ?
C42 C41 C40 119.1(2) . . ?
C42 C41 C46 119.8(2) . . ?
C43 C42 C41 122.2(2) . . ?
C42 C43 C47 121.3(3) . . ?
C44 C43 C42 117.8(2) . . ?
C44 C43 C47 120.9(3) . . ?
C43 C44 C45 122.5(3) . . ?
C40 C45 C48 122.5(2) . . ?
C44 C45 C40 118.7(2) . . ?
C44 C45 C48 118.8(3) . . ?
C51 C50 C21 122.1(2) . . ?
C55 C50 C21 118.2(2) . . ?
C55 C50 C51 119.6(2) . . ?
C50 C51 C56 121.3(2) . . ?
C52 C51 C50 118.5(2) . . ?
C52 C51 C56 120.1(2) . . ?
C53 C52 C51 122.4(2) . . ?
C52 C53 C54 117.8(2) . . ?
C52 C53 C57 121.4(3) . . ?
C54 C53 C57 120.8(3) . . ?
C55 C54 C53 121.9(2) . . ?
C50 C55 C58 120.2(2) . . ?
C54 C55 C50 119.5(2) . . ?
C54 C55 C58 120.2(2) . . ?
C61 C60 C25 118.7(2) . . ?
C61 C60 C65 120.0(2) . . ?
C65 C60 C25 121.0(2) . . ?
C60 C61 C66 120.9(2) . . ?
C62 C61 C60 119.3(2) . . ?
C62 C61 C66 119.9(2) . . ?
C63 C62 C61 121.8(3) . . ?
C62 C63 C67 121.2(3) . . ?
C64 C63 C62 117.8(3) . . ?
C64 C63 C67 120.9(3) . . ?
C63 C64 C65 122.3(3) . . ?
C60 C65 C68 121.8(2) . . ?
C64 C65 C60 118.6(2) . . ?
C64 C65 C68 119.6(2) . . ?

_database_code_depnum_ccdc_archive 'CCDC 999870'
#######################################################################
#
#                 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_17a
_audit_creation_date             2013-07-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H50 S2, F6 Sb'
_chemical_formula_sum            'C48 H50 F6 S2 Sb'
_chemical_formula_weight         926.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.170(3)
_cell_length_b                   15.837(3)
_cell_length_c                   17.339(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.97(3)
_cell_angle_gamma                90
_cell_volume                     4434.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G.M. Sheldrick'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2634
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.790
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            141590
_diffrn_reflns_point_group_measured_fraction_full 0.790
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.249
_diffrn_reflns_theta_min         2.115
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.790
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3793
_reflns_number_total             6341
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+9.8942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C22(H22), C23(H23), C24(H24), C32(H32),
 C34(H34), C42(H42), C44(H44), C52(H52), C54(H54), C62(H62), C64(H64)
2.b Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C46(H46a,H46b,
 H46c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c), C56(H56a,H56b,H56c), C57(H57a,
 H57b,H57c), C58(H58a,H58b,H58c), C66(H66a,H66b,H66c), C67(H67a,H67b,H67c),
 C68(H68a,H68b,H68c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.51589(3) 0.25336(3) 0.71279(3) 0.05319(18) Uani 1 1 d . . . . .
F1 F 0.5525(2) 0.3134(3) 0.6285(2) 0.0705(13) Uani 1 1 d . . . . .
F2 F 0.4791(4) 0.1952(4) 0.7955(3) 0.131(2) Uani 1 1 d . . . . .
F3 F 0.4401(3) 0.3367(3) 0.7267(5) 0.162(3) Uani 1 1 d . . . . .
F4 F 0.4432(4) 0.1951(4) 0.6491(4) 0.148(3) Uani 1 1 d . . . . .
F5 F 0.5967(3) 0.1743(3) 0.7006(3) 0.1014(17) Uani 1 1 d . . . . .
F6 F 0.5912(3) 0.3146(3) 0.7756(3) 0.1027(18) Uani 1 1 d . . . . .
S1 S 0.03369(9) 0.29052(10) 0.73516(9) 0.0315(4) Uani 1 1 d . . . . .
S2 S -0.05379(9) 0.21073(9) 0.76740(8) 0.0277(4) Uani 1 1 d . . . . .
C10 C 0.1279(3) 0.2707(3) 0.7875(3) 0.0245(14) Uani 1 1 d . . . . .
C11 C 0.1417(3) 0.2121(3) 0.8476(3) 0.0252(13) Uani 1 1 d . . . . .
C12 C 0.2226(4) 0.2029(4) 0.8764(3) 0.0349(15) Uani 1 1 d . . . . .
H12 H 0.2345 0.1634 0.9151 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2863(4) 0.2511(5) 0.8490(3) 0.0424(16) Uani 1 1 d . . . . .
H13 H 0.3399 0.2439 0.8700 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2710(4) 0.3095(4) 0.7910(3) 0.0361(16) Uani 1 1 d . . . . .
H14 H 0.3144 0.3416 0.7735 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1924(3) 0.3208(3) 0.7591(3) 0.0252(14) Uani 1 1 d . . . . .
C20 C -0.1312(3) 0.2451(4) 0.6960(3) 0.0247(13) Uani 1 1 d . . . . .
C21 C -0.1867(3) 0.3077(3) 0.7163(3) 0.0240(13) Uani 1 1 d . . . . .
C22 C -0.2511(4) 0.3255(4) 0.6631(3) 0.0313(15) Uani 1 1 d . . . . .
H22 H -0.2893 0.3672 0.6740 0.038 Uiso 1 1 calc R U . . .
C23 C -0.2591(4) 0.2822(4) 0.5942(3) 0.0388(16) Uani 1 1 d . . . . .
H23 H -0.3033 0.2947 0.5597 0.047 Uiso 1 1 calc R U . . .
C24 C -0.2032(4) 0.2208(4) 0.5750(3) 0.0330(15) Uani 1 1 d . . . . .
H24 H -0.2097 0.1930 0.5278 0.040 Uiso 1 1 calc R U . . .
C25 C -0.1372(3) 0.2005(3) 0.6262(3) 0.0267(14) Uani 1 1 d . . . . .
C30 C 0.0745(3) 0.1604(3) 0.8788(3) 0.0243(14) Uani 1 1 d . . . . .
C31 C 0.0636(4) 0.0768(4) 0.8537(3) 0.0294(14) Uani 1 1 d . . . . .
C32 C -0.0036(4) 0.0321(4) 0.8791(3) 0.0350(16) Uani 1 1 d . . . . .
H32 H -0.0127 -0.0226 0.8612 0.042 Uiso 1 1 calc R U . . .
C33 C -0.0573(4) 0.0660(4) 0.9299(3) 0.0325(15) Uani 1 1 d . . . . .
C34 C -0.0433(4) 0.1479(4) 0.9562(3) 0.0319(15) Uani 1 1 d . . . . .
H34 H -0.0784 0.1711 0.9913 0.038 Uiso 1 1 calc R U . . .
C35 C 0.0220(4) 0.1956(4) 0.9309(3) 0.0281(14) Uani 1 1 d . . . . .
C36 C 0.1218(4) 0.0373(4) 0.7990(4) 0.0431(18) Uani 1 1 d . . . . .
H36A H 0.1216 0.0699 0.7523 0.065 Uiso 1 1 calc R U . . .
H36B H 0.1041 -0.0193 0.7871 0.065 Uiso 1 1 calc R U . . .
H36C H 0.1768 0.0362 0.8226 0.065 Uiso 1 1 calc R U . . .
C37 C -0.1307(4) 0.0147(4) 0.9556(4) 0.0503(19) Uani 1 1 d . . . . .
H37A H -0.1471 0.0352 1.0046 0.075 Uiso 1 1 calc R U . . .
H37B H -0.1151 -0.0437 0.9604 0.075 Uiso 1 1 calc R U . . .
H37C H -0.1761 0.0201 0.9180 0.075 Uiso 1 1 calc R U . . .
C38 C 0.0323(4) 0.2858(4) 0.9578(4) 0.0394(17) Uani 1 1 d . . . . .
H38A H 0.0900 0.2973 0.9694 0.059 Uiso 1 1 calc R U . . .
H38B H 0.0020 0.2943 1.0034 0.059 Uiso 1 1 calc R U . . .
H38C H 0.0116 0.3233 0.9179 0.059 Uiso 1 1 calc R U . . .
C40 C 0.1738(3) 0.3809(3) 0.6944(3) 0.0261(14) Uani 1 1 d . . . . .
C41 C 0.1421(4) 0.4617(4) 0.7084(3) 0.0312(15) Uani 1 1 d . . . . .
C42 C 0.1227(4) 0.5138(4) 0.6455(4) 0.0392(17) Uani 1 1 d . . . . .
H42 H 0.1005 0.5668 0.6544 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1349(4) 0.4899(4) 0.5704(4) 0.0388(17) Uani 1 1 d . . . . .
C44 C 0.1684(4) 0.4113(4) 0.5587(4) 0.0423(17) Uani 1 1 d . . . . .
H44 H 0.1780 0.3949 0.5085 0.051 Uiso 1 1 calc R U . . .
C45 C 0.1883(4) 0.3556(4) 0.6182(3) 0.0350(16) Uani 1 1 d . . . . .
C46 C 0.1287(5) 0.4909(4) 0.7896(4) 0.0486(19) Uani 1 1 d . . . . .
H46A H 0.0812 0.4628 0.8086 0.073 Uiso 1 1 calc R U . . .
H46B H 0.1196 0.5508 0.7896 0.073 Uiso 1 1 calc R U . . .
H46C H 0.1767 0.4778 0.8223 0.073 Uiso 1 1 calc R U . . .
C47 C 0.1134(5) 0.5470(5) 0.5038(4) 0.067(2) Uani 1 1 d . . . . .
H47A H 0.0841 0.5954 0.5216 0.100 Uiso 1 1 calc R U . . .
H47B H 0.0791 0.5172 0.4660 0.100 Uiso 1 1 calc R U . . .
H47C H 0.1633 0.5651 0.4809 0.100 Uiso 1 1 calc R U . . .
C48 C 0.2234(4) 0.2696(4) 0.6030(4) 0.052(2) Uani 1 1 d . . . . .
H48A H 0.2796 0.2670 0.6237 0.078 Uiso 1 1 calc R U . . .
H48B H 0.2222 0.2597 0.5484 0.078 Uiso 1 1 calc R U . . .
H48C H 0.1910 0.2274 0.6273 0.078 Uiso 1 1 calc R U . . .
C50 C -0.1748(3) 0.3531(4) 0.7904(3) 0.0266(14) Uani 1 1 d . . . . .
C51 C -0.1994(3) 0.3171(4) 0.8596(3) 0.0299(15) Uani 1 1 d . . . . .
C52 C -0.1847(4) 0.3609(4) 0.9273(4) 0.0426(17) Uani 1 1 d . . . . .
H52 H -0.2011 0.3368 0.9729 0.051 Uiso 1 1 calc R U . . .
C53 C -0.1464(4) 0.4393(4) 0.9310(4) 0.0419(17) Uani 1 1 d . . . . .
C54 C -0.1238(4) 0.4744(4) 0.8620(4) 0.0362(16) Uani 1 1 d . . . . .
H54 H -0.0983 0.5270 0.8629 0.043 Uiso 1 1 calc R U . . .
C55 C -0.1378(4) 0.4338(4) 0.7921(3) 0.0299(15) Uani 1 1 d . . . . .
C56 C -0.2411(4) 0.2316(4) 0.8596(3) 0.0434(18) Uani 1 1 d . . . . .
H56A H -0.2918 0.2339 0.8283 0.065 Uiso 1 1 calc R U . . .
H56B H -0.2529 0.2165 0.9115 0.065 Uiso 1 1 calc R U . . .
H56C H -0.2050 0.1901 0.8390 0.065 Uiso 1 1 calc R U . . .
C57 C -0.1301(5) 0.4841(5) 1.0068(4) 0.068(2) Uani 1 1 d . . . . .
H57A H -0.1161 0.4435 1.0464 0.102 Uiso 1 1 calc R U . . .
H57B H -0.1788 0.5145 1.0198 0.102 Uiso 1 1 calc R U . . .
H57C H -0.0850 0.5230 1.0024 0.102 Uiso 1 1 calc R U . . .
C58 C -0.1127(4) 0.4763(4) 0.7189(3) 0.0415(17) Uani 1 1 d . . . . .
H58A H -0.0824 0.4371 0.6889 0.062 Uiso 1 1 calc R U . . .
H58B H -0.0784 0.5243 0.7318 0.062 Uiso 1 1 calc R U . . .
H58C H -0.1614 0.4946 0.6894 0.062 Uiso 1 1 calc R U . . .
C60 C -0.0736(4) 0.1359(4) 0.6094(3) 0.0292(15) Uani 1 1 d . . . . .
C61 C -0.0077(4) 0.1578(4) 0.5641(3) 0.0301(15) Uani 1 1 d . . . . .
C62 C 0.0549(4) 0.0998(4) 0.5545(3) 0.0379(16) Uani 1 1 d . . . . .
H62 H 0.0989 0.1143 0.5247 0.045 Uiso 1 1 calc R U . . .
C63 C 0.0536(4) 0.0205(4) 0.5884(4) 0.0404(17) Uani 1 1 d . . . . .
C64 C -0.0132(5) -0.0005(4) 0.6300(4) 0.0429(18) Uani 1 1 d . . . . .
H64 H -0.0153 -0.0543 0.6512 0.051 Uiso 1 1 calc R U . . .
C65 C -0.0774(4) 0.0543(4) 0.6420(3) 0.0353(16) Uani 1 1 d . . . . .
C66 C -0.0041(4) 0.2430(4) 0.5245(3) 0.0420(16) Uani 1 1 d . . . . .
H66A H -0.0539 0.2517 0.4929 0.063 Uiso 1 1 calc R U . . .
H66B H 0.0428 0.2446 0.4928 0.063 Uiso 1 1 calc R U . . .
H66C H 0.0012 0.2868 0.5628 0.063 Uiso 1 1 calc R U . . .
C67 C 0.1246(5) -0.0402(5) 0.5791(4) 0.064(2) Uani 1 1 d . . . . .
H67A H 0.1500 -0.0288 0.5313 0.095 Uiso 1 1 calc R U . . .
H67B H 0.1041 -0.0971 0.5787 0.095 Uiso 1 1 calc R U . . .
H67C H 0.1648 -0.0332 0.6213 0.095 Uiso 1 1 calc R U . . .
C68 C -0.1495(4) 0.0289(4) 0.6883(4) 0.0492(19) Uani 1 1 d . . . . .
H68A H -0.1431 0.0531 0.7390 0.074 Uiso 1 1 calc R U . . .
H68B H -0.1514 -0.0315 0.6923 0.074 Uiso 1 1 calc R U . . .
H68C H -0.2000 0.0489 0.6631 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.866(4) . ?
Sb1 F2 1.829(5) . ?
Sb1 F3 1.825(5) . ?
Sb1 F4 1.821(5) . ?
Sb1 F5 1.831(4) . ?
Sb1 F6 1.863(5) . ?
S1 S2 1.998(2) . ?
S1 C10 1.762(5) . ?
S2 C20 1.799(5) . ?
C10 C11 1.403(7) . ?
C10 C15 1.419(7) . ?
C11 C12 1.384(8) . ?
C11 C30 1.486(8) . ?
C12 C13 1.384(8) . ?
C13 C14 1.380(8) . ?
C14 C15 1.372(7) . ?
C15 C40 1.489(8) . ?
C20 C21 1.394(8) . ?
C20 C25 1.400(7) . ?
C21 C22 1.383(7) . ?
C21 C50 1.475(7) . ?
C22 C23 1.378(8) . ?
C23 C24 1.381(8) . ?
C24 C25 1.390(7) . ?
C25 C60 1.490(8) . ?
C30 C31 1.402(8) . ?
C30 C35 1.389(8) . ?
C31 C32 1.387(8) . ?
C31 C36 1.506(8) . ?
C32 C33 1.377(8) . ?
C33 C34 1.389(8) . ?
C33 C37 1.524(8) . ?
C34 C35 1.389(8) . ?
C35 C38 1.509(8) . ?
C40 C41 1.404(8) . ?
C40 C45 1.413(8) . ?
C41 C42 1.390(8) . ?
C41 C46 1.508(8) . ?
C42 C43 1.380(8) . ?
C43 C44 1.376(9) . ?
C43 C47 1.494(8) . ?
C44 C45 1.383(8) . ?
C45 C48 1.503(8) . ?
C50 C51 1.406(8) . ?
C50 C55 1.411(8) . ?
C51 C52 1.374(8) . ?
C51 C56 1.512(8) . ?
C52 C53 1.386(9) . ?
C53 C54 1.384(8) . ?
C53 C57 1.505(9) . ?
C54 C55 1.380(8) . ?
C55 C58 1.511(8) . ?
C60 C61 1.401(8) . ?
C60 C65 1.413(8) . ?
C61 C62 1.384(8) . ?
C61 C66 1.516(8) . ?
C62 C63 1.386(9) . ?
C63 C64 1.372(9) . ?
C63 C67 1.512(9) . ?
C64 C65 1.377(9) . ?
C65 C68 1.504(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
F2 Sb1 F1 179.5(3) . . ?
F2 Sb1 F5 90.5(3) . . ?
F2 Sb1 F6 91.9(3) . . ?
F3 Sb1 F1 88.7(3) . . ?
F3 Sb1 F2 90.8(3) . . ?
F3 Sb1 F5 176.6(3) . . ?
F3 Sb1 F6 88.3(3) . . ?
F4 Sb1 F1 90.3(2) . . ?
F4 Sb1 F2 89.7(3) . . ?
F4 Sb1 F3 91.7(3) . . ?
F4 Sb1 F5 91.5(3) . . ?
F4 Sb1 F6 178.4(3) . . ?
F5 Sb1 F1 90.0(2) . . ?
F5 Sb1 F6 88.5(2) . . ?
F6 Sb1 F1 88.2(2) . . ?
C10 S1 S2 110.43(19) . . ?
C20 S2 S1 95.35(19) . . ?
C11 C10 S1 126.9(4) . . ?
C11 C10 C15 122.5(5) . . ?
C15 C10 S1 110.6(4) . . ?
C10 C11 C30 123.0(5) . . ?
C12 C11 C10 116.6(5) . . ?
C12 C11 C30 120.4(5) . . ?
C11 C12 C13 121.6(6) . . ?
C14 C13 C12 120.7(5) . . ?
C15 C14 C13 120.6(6) . . ?
C10 C15 C40 119.7(5) . . ?
C14 C15 C10 117.9(5) . . ?
C14 C15 C40 122.3(5) . . ?
C21 C20 S2 118.4(4) . . ?
C21 C20 C25 124.1(5) . . ?
C25 C20 S2 117.2(4) . . ?
C20 C21 C50 120.6(5) . . ?
C22 C21 C20 116.6(5) . . ?
C22 C21 C50 122.8(5) . . ?
C23 C22 C21 120.7(5) . . ?
C22 C23 C24 121.8(6) . . ?
C23 C24 C25 119.9(5) . . ?
C20 C25 C60 119.9(5) . . ?
C24 C25 C20 116.9(5) . . ?
C24 C25 C60 123.2(5) . . ?
C31 C30 C11 119.4(5) . . ?
C35 C30 C11 119.9(5) . . ?
C35 C30 C31 120.7(5) . . ?
C30 C31 C36 121.0(6) . . ?
C32 C31 C30 118.1(6) . . ?
C32 C31 C36 120.9(6) . . ?
C33 C32 C31 122.3(6) . . ?
C32 C33 C34 118.4(6) . . ?
C32 C33 C37 120.4(6) . . ?
C34 C33 C37 121.1(6) . . ?
C35 C34 C33 121.2(6) . . ?
C30 C35 C38 121.4(5) . . ?
C34 C35 C30 119.1(5) . . ?
C34 C35 C38 119.5(6) . . ?
C41 C40 C15 120.9(5) . . ?
C41 C40 C45 120.0(5) . . ?
C45 C40 C15 119.0(5) . . ?
C40 C41 C46 120.8(5) . . ?
C42 C41 C40 118.3(5) . . ?
C42 C41 C46 120.8(6) . . ?
C43 C42 C41 122.7(6) . . ?
C42 C43 C47 121.7(6) . . ?
C44 C43 C42 117.6(6) . . ?
C44 C43 C47 120.7(6) . . ?
C43 C44 C45 123.1(6) . . ?
C40 C45 C48 120.3(5) . . ?
C44 C45 C40 118.2(6) . . ?
C44 C45 C48 121.5(6) . . ?
C51 C50 C21 121.1(5) . . ?
C51 C50 C55 119.2(5) . . ?
C55 C50 C21 119.8(5) . . ?
C50 C51 C56 120.6(5) . . ?
C52 C51 C50 118.7(5) . . ?
C52 C51 C56 120.7(5) . . ?
C51 C52 C53 123.3(6) . . ?
C52 C53 C57 121.3(6) . . ?
C54 C53 C52 117.2(6) . . ?
C54 C53 C57 121.5(6) . . ?
C55 C54 C53 122.2(6) . . ?
C50 C55 C58 121.2(5) . . ?
C54 C55 C50 119.4(5) . . ?
C54 C55 C58 119.5(5) . . ?
C61 C60 C25 119.5(5) . . ?
C61 C60 C65 120.1(6) . . ?
C65 C60 C25 120.4(6) . . ?
C60 C61 C66 121.6(5) . . ?
C62 C61 C60 119.0(6) . . ?
C62 C61 C66 119.4(6) . . ?
C61 C62 C63 121.6(6) . . ?
C62 C63 C67 120.2(7) . . ?
C64 C63 C62 118.2(6) . . ?
C64 C63 C67 121.7(6) . . ?
C63 C64 C65 123.2(6) . . ?
C60 C65 C68 120.6(6) . . ?
C64 C65 C60 117.9(6) . . ?
C64 C65 C68 121.6(6) . . ?

_database_code_depnum_ccdc_archive 'CCDC 999871'
#######################################################################
#
#                 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_17b
_audit_creation_date             2013-08-02
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'F6 Sb, C48 H50 Se2, C H2 Cl2'
_chemical_formula_sum            'C49 H52 Cl2 F6 Sb Se2'
_chemical_formula_weight         1105.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

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

_cell_length_a                   19.147(6)
_cell_length_b                   15.238(5)
_cell_length_c                   16.653(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.08(3)
_cell_angle_gamma                90.00
_cell_volume                     4859(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45
_cell_measurement_temperature    173
_cell_measurement_theta_max      11.37
_cell_measurement_theta_min      2.15
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'Walker & Stuart, Acta Cryst A, 1983'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.1055
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10289
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'normal-focus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count 197
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_reflns_number_gt                4836
_reflns_number_total             8445
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0852P)²+5.3848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1879
_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. 
;
_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. Others
 Sof(Se1')=1-FVAR(1)
 Sof(Se1)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C12(H12), C22(H22), C23(H23), C24(H24), C32(H32),
 C34(H34), C42(H42), C44(H44), C52(H52), C54(H54), C62(H62), C64(H64)
3.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Sb1 Sb 0.24656(4) 0.47018(4) 0.26598(4) 0.0478(2) Uani 1 1 d . . .
F1 F 0.1961(5) 0.4544(6) 0.1736(4) 0.128(3) Uani 1 1 d . . .
F2 F 0.2957(5) 0.4885(7) 0.3592(4) 0.151(4) Uani 1 1 d . . .
F3 F 0.3057(5) 0.5489(5) 0.2167(4) 0.103(3) Uani 1 1 d . . .
F4 F 0.1868(5) 0.5574(5) 0.2939(7) 0.147(4) Uani 1 1 d . . .
F5 F 0.1871(4) 0.3932(5) 0.3156(5) 0.105(3) Uani 1 1 d . . .
F6 F 0.3057(5) 0.3832(6) 0.2357(7) 0.158(4) Uani 1 1 d . . .
Se1 Se 0.1996(6) 0.5069(6) 0.7632(2) 0.0387(14) Uani 0.76(5) 1 d P A 1
Se1' Se 0.1862(12) 0.542(5) 0.7608(8) 0.059(9) Uani 0.24(5) 1 d P A 2
Se2 Se 0.30643(4) 0.57422(6) 0.76809(5) 0.0375(3) Uani 1 1 d . . .
C10 C 0.1698(5) 0.5147(6) 0.6523(5) 0.039(2) Uani 1 1 d . . .
C15 C 0.1098(5) 0.4632(6) 0.6411(6) 0.043(2) Uani 1 1 d . A .
C14 C 0.0813(6) 0.4564(7) 0.5643(6) 0.063(3) Uani 1 1 d . . .
H14 H 0.0403 0.4228 0.5555 0.076 Uiso 1 1 calc R A .
C13 C 0.1134(6) 0.4991(8) 0.5011(7) 0.073(4) Uani 1 1 d . A .
H13 H 0.0946 0.4931 0.4486 0.087 Uiso 1 1 calc R . .
C12 C 0.1721(5) 0.5503(6) 0.5127(6) 0.053(3) Uani 1 1 d . . .
H12 H 0.1930 0.5784 0.4678 0.063 Uiso 1 1 calc R A .
C11 C 0.2011(5) 0.5614(6) 0.5883(5) 0.039(2) Uani 1 1 d . A .
C20 C 0.3273(4) 0.5421(5) 0.8787(5) 0.0320(19) Uani 1 1 d . A .
C21 C 0.3895(4) 0.4958(5) 0.8885(5) 0.0297(19) Uani 1 1 d . . .
C22 C 0.4110(4) 0.4770(6) 0.9645(5) 0.038(2) Uani 1 1 d . A .
H22 H 0.4537 0.4463 0.9723 0.045 Uiso 1 1 calc R . .
C23 C 0.3714(5) 0.5019(6) 1.0319(5) 0.041(2) Uani 1 1 d . . .
H23 H 0.3868 0.4874 1.0845 0.049 Uiso 1 1 calc R A .
C24 C 0.3099(4) 0.5476(5) 1.0209(5) 0.035(2) Uani 1 1 d . A .
H24 H 0.2833 0.5649 1.0664 0.042 Uiso 1 1 calc R . .
C25 C 0.2862(4) 0.5686(5) 0.9447(5) 0.0324(19) Uani 1 1 d . . .
C30 C 0.2643(5) 0.6153(5) 0.5998(5) 0.035(2) Uani 1 1 d . . .
C31 C 0.2589(5) 0.7019(6) 0.6248(5) 0.041(2) Uani 1 1 d . A .
C32 C 0.3207(5) 0.7502(6) 0.6346(6) 0.050(3) Uani 1 1 d . . .
H32 H 0.3176 0.8094 0.6521 0.060 Uiso 1 1 calc R A .
C33 C 0.3863(6) 0.7144(6) 0.6194(5) 0.049(3) Uani 1 1 d . A .
C34 C 0.3897(5) 0.6294(7) 0.5942(5) 0.050(3) Uani 1 1 d . . .
H34 H 0.4343 0.6042 0.5844 0.061 Uiso 1 1 calc R A .
C35 C 0.3303(5) 0.5779(6) 0.5823(5) 0.037(2) Uani 1 1 d . A .
C36 C 0.1900(6) 0.7433(6) 0.6424(7) 0.064(3) Uani 1 1 d . . .
H36A H 0.1593 0.7372 0.5956 0.096 Uiso 1 1 calc R A .
H36B H 0.1968 0.8057 0.6544 0.096 Uiso 1 1 calc R . .
H36C H 0.1686 0.7142 0.6887 0.096 Uiso 1 1 calc R . .
C37 C 0.4516(6) 0.7698(8) 0.6280(8) 0.089(4) Uani 1 1 d . . .
H37A H 0.4913 0.7319 0.6415 0.134 Uiso 1 1 calc R A .
H37B H 0.4447 0.8131 0.6707 0.134 Uiso 1 1 calc R . .
H37C H 0.4609 0.8001 0.5772 0.134 Uiso 1 1 calc R . .
C38 C 0.3364(5) 0.4826(6) 0.5576(6) 0.054(3) Uani 1 1 d . . .
H38A H 0.3135 0.4455 0.5978 0.081 Uiso 1 1 calc R A .
H38B H 0.3858 0.4664 0.5536 0.081 Uiso 1 1 calc R . .
H38C H 0.3137 0.4741 0.5053 0.081 Uiso 1 1 calc R . .
C40 C 0.0816(4) 0.4114(6) 0.7121(5) 0.039(2) Uani 1 1 d . . .
C41 C 0.1119(5) 0.3325(6) 0.7312(6) 0.043(2) Uani 1 1 d . A .
C42 C 0.0875(5) 0.2879(7) 0.7974(6) 0.051(2) Uani 1 1 d . . .
H42 H 0.1085 0.2335 0.8112 0.061 Uiso 1 1 calc R A .
C43 C 0.0330(6) 0.3194(7) 0.8448(6) 0.054(3) Uani 1 1 d . A .
C44 C 0.0028(5) 0.3965(7) 0.8232(6) 0.052(3) Uani 1 1 d . . .
H44 H -0.0355 0.4178 0.8537 0.063 Uiso 1 1 calc R A .
C45 C 0.0263(5) 0.4457(6) 0.7576(6) 0.050(3) Uani 1 1 d . A .
C46 C 0.1687(5) 0.2936(7) 0.6802(6) 0.063(3) Uani 1 1 d . . .
H46A H 0.1478 0.2641 0.6337 0.095 Uiso 1 1 calc R A .
H46B H 0.1954 0.2510 0.7119 0.095 Uiso 1 1 calc R . .
H46C H 0.1999 0.3403 0.6617 0.095 Uiso 1 1 calc R . .
C47 C 0.0094(7) 0.2671(8) 0.9166(7) 0.086(4) Uani 1 1 d . . .
H47A H 0.0401 0.2796 0.9623 0.129 Uiso 1 1 calc R A .
H47B H 0.0115 0.2043 0.9039 0.129 Uiso 1 1 calc R . .
H47C H -0.0387 0.2833 0.9302 0.129 Uiso 1 1 calc R . .
C48 C -0.0087(6) 0.5318(7) 0.7372(7) 0.069(3) Uani 1 1 d . . .
H48A H 0.0255 0.5795 0.7409 0.103 Uiso 1 1 calc R A .
H48B H -0.0469 0.5427 0.7751 0.103 Uiso 1 1 calc R . .
H48C H -0.0274 0.5291 0.6825 0.103 Uiso 1 1 calc R . .
C50 C 0.4310(4) 0.4698(6) 0.8153(5) 0.0344(19) Uani 1 1 d . A .
C51 C 0.4832(5) 0.5256(6) 0.7862(6) 0.043(2) Uani 1 1 d . . .
C52 C 0.5203(5) 0.5008(7) 0.7195(6) 0.055(3) Uani 1 1 d . A .
H52 H 0.5564 0.5381 0.7006 0.066 Uiso 1 1 calc R . .
C53 C 0.5069(5) 0.4232(7) 0.6787(6) 0.053(3) Uani 1 1 d . . .
C54 C 0.4543(5) 0.3699(7) 0.7081(5) 0.051(3) Uani 1 1 d . A .
H54 H 0.4441 0.3168 0.6806 0.061 Uiso 1 1 calc R . .
C55 C 0.4160(4) 0.3910(6) 0.7760(5) 0.037(2) Uani 1 1 d . . .
C56 C 0.4986(5) 0.6132(6) 0.8267(6) 0.058(3) Uani 1 1 d . A .
H56A H 0.4635 0.6565 0.8103 0.087 Uiso 1 1 calc R . .
H56B H 0.5451 0.6337 0.8107 0.087 Uiso 1 1 calc R . .
H56C H 0.4972 0.6059 0.8851 0.087 Uiso 1 1 calc R . .
C57 C 0.5478(6) 0.3970(9) 0.6043(7) 0.088(4) Uani 1 1 d . A .
H57A H 0.5437 0.3336 0.5960 0.132 Uiso 1 1 calc R . .
H57B H 0.5971 0.4126 0.6115 0.132 Uiso 1 1 calc R . .
H57C H 0.5290 0.4280 0.5575 0.132 Uiso 1 1 calc R . .
C58 C 0.3607(5) 0.3294(6) 0.8075(6) 0.055(3) Uani 1 1 d . A .
H58A H 0.3795 0.2963 0.8532 0.083 Uiso 1 1 calc R . .
H58B H 0.3468 0.2886 0.7650 0.083 Uiso 1 1 calc R . .
H58C H 0.3200 0.3634 0.8250 0.083 Uiso 1 1 calc R . .
C60 C 0.2206(4) 0.6194(5) 0.9322(5) 0.034(2) Uani 1 1 d . A .
C61 C 0.1557(5) 0.5758(6) 0.9423(5) 0.038(2) Uani 1 1 d . . .
C62 C 0.0947(5) 0.6192(7) 0.9215(6) 0.051(3) Uani 1 1 d . A .
H62 H 0.0512 0.5900 0.9277 0.061 Uiso 1 1 calc R . .
C63 C 0.0958(6) 0.7034(7) 0.8922(6) 0.056(3) Uani 1 1 d . . .
C64 C 0.1599(6) 0.7451(6) 0.8836(6) 0.053(3) Uani 1 1 d . A .
H64 H 0.1610 0.8033 0.8632 0.064 Uiso 1 1 calc R . .
C65 C 0.2214(5) 0.7053(6) 0.9036(5) 0.047(2) Uani 1 1 d . . .
C66 C 0.1500(5) 0.4823(7) 0.9735(6) 0.054(3) Uani 1 1 d . A .
H66A H 0.1756 0.4427 0.9378 0.082 Uiso 1 1 calc R . .
H66B H 0.1007 0.4649 0.9751 0.082 Uiso 1 1 calc R . .
H66C H 0.1698 0.4790 1.0277 0.082 Uiso 1 1 calc R . .
C67 C 0.0294(6) 0.7500(8) 0.8654(7) 0.088(4) Uani 1 1 d . A .
H67A H -0.0113 0.7204 0.8887 0.131 Uiso 1 1 calc R . .
H67B H 0.0261 0.7485 0.8067 0.131 Uiso 1 1 calc R . .
H67C H 0.0306 0.8111 0.8836 0.131 Uiso 1 1 calc R . .
C68 C 0.2900(5) 0.7560(6) 0.8981(6) 0.057(3) Uani 1 1 d . A .
H68A H 0.3173 0.7467 0.9472 0.085 Uiso 1 1 calc R . .
H68B H 0.2801 0.8187 0.8917 0.085 Uiso 1 1 calc R . .
H68C H 0.3168 0.7351 0.8517 0.085 Uiso 1 1 calc R . .
Cl1 Cl 0.2327(2) 0.2635(3) 0.4654(2) 0.1071(13) Uani 1 1 d . . .
Cl2 Cl 0.3682(3) 0.2458(2) 0.5384(3) 0.143(2) Uani 1 1 d . . .
C1 C 0.2849(6) 0.2022(9) 0.5240(8) 0.090(4) Uani 1 1 d . . .
H1A H 0.2895 0.1432 0.4997 0.108 Uiso 1 1 calc R . .
H1B H 0.2623 0.1950 0.5770 0.108 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.830(8) . ?
Sb1 F2 1.835(7) . ?
Sb1 F3 1.843(7) . ?
Sb1 F4 1.815(8) . ?
Sb1 F5 1.832(7) . ?
Sb1 F6 1.815(8) . ?
Se1 Se2 2.289(7) . ?
Se1 C10 1.936(11) . ?
Se1' Se2 2.357(12) . ?
Se1' C10 1.880(17) . ?
Se2 C20 1.947(8) . ?
C10 C15 1.403(12) . ?
C10 C11 1.415(12) . ?
C15 C14 1.393(13) . ?
C15 C40 1.521(12) . ?
C14 C13 1.381(14) . ?
C13 C12 1.382(13) . ?
C12 C11 1.387(12) . ?
C11 C30 1.474(11) . ?
C20 C21 1.394(11) . ?
C20 C25 1.411(11) . ?
C21 C22 1.361(11) . ?
C21 C50 1.507(11) . ?
C22 C23 1.407(12) . ?
C23 C24 1.380(11) . ?
C24 C25 1.385(11) . ?
C25 C60 1.489(11) . ?
C30 C31 1.388(11) . ?
C30 C35 1.416(12) . ?
C31 C32 1.402(12) . ?
C31 C36 1.491(13) . ?
C32 C33 1.394(13) . ?
C33 C34 1.362(13) . ?
C33 C37 1.514(13) . ?
C34 C35 1.396(12) . ?
C35 C38 1.515(12) . ?
C40 C41 1.373(12) . ?
C40 C45 1.402(12) . ?
C41 C42 1.377(12) . ?
C41 C46 1.504(12) . ?
C42 C43 1.394(13) . ?
C43 C44 1.358(14) . ?
C43 C47 1.507(14) . ?
C44 C45 1.400(13) . ?
C45 C48 1.512(14) . ?
C50 C51 1.400(12) . ?
C50 C55 1.398(12) . ?
C51 C52 1.371(13) . ?
C51 C56 1.525(13) . ?
C52 C53 1.388(14) . ?
C53 C54 1.383(14) . ?
C53 C57 1.519(13) . ?
C54 C55 1.387(12) . ?
C55 C58 1.509(12) . ?
C60 C61 1.419(12) . ?
C60 C65 1.393(12) . ?
C61 C62 1.387(12) . ?
C61 C66 1.521(12) . ?
C62 C63 1.374(14) . ?
C63 C64 1.390(14) . ?
C63 C67 1.523(13) . ?
C64 C65 1.366(13) . ?
C65 C68 1.527(13) . ?
Cl1 C1 1.679(13) . ?
Cl2 C1 1.744(13) . ?

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
F1 Sb1 F2 178.5(5) . . ?
F1 Sb1 F3 92.0(4) . . ?
F1 Sb1 F5 88.2(4) . . ?
F2 Sb1 F3 87.8(3) . . ?
F4 Sb1 F1 88.8(5) . . ?
F4 Sb1 F2 89.7(5) . . ?
F4 Sb1 F3 91.5(4) . . ?
F4 Sb1 F5 87.8(4) . . ?
F5 Sb1 F2 91.9(3) . . ?
F5 Sb1 F3 179.3(4) . . ?
F6 Sb1 F1 89.9(5) . . ?
F6 Sb1 F2 91.6(5) . . ?
F6 Sb1 F3 88.1(4) . . ?
F6 Sb1 F4 178.7(5) . . ?
F6 Sb1 F5 92.6(4) . . ?
C10 Se1 Se2 105.6(3) . . ?
C10 Se1' Se2 104.9(7) . . ?
C20 Se2 Se1 95.9(3) . . ?
C20 Se2 Se1' 101.3(8) . . ?
C15 C10 Se1 109.4(6) . . ?
C15 C10 Se1' 112.7(11) . . ?
C15 C10 C11 121.9(8) . . ?
C11 C10 Se1 128.6(6) . . ?
C11 C10 Se1' 122.9(17) . . ?
C10 C15 C40 118.6(8) . . ?
C14 C15 C10 118.9(9) . . ?
C14 C15 C40 122.3(8) . . ?
C13 C14 C15 119.4(9) . . ?
C14 C13 C12 121.5(10) . . ?
C13 C12 C11 121.4(9) . . ?
C10 C11 C30 122.1(8) . . ?
C12 C11 C10 116.9(8) . . ?
C12 C11 C30 120.9(8) . . ?
C21 C20 Se2 114.3(6) . . ?
C21 C20 C25 122.1(8) . . ?
C25 C20 Se2 123.4(6) . . ?
C20 C21 C50 119.3(7) . . ?
C22 C21 C20 118.1(8) . . ?
C22 C21 C50 122.6(7) . . ?
C21 C22 C23 121.5(8) . . ?
C24 C23 C22 119.4(8) . . ?
C23 C24 C25 121.1(8) . . ?
C20 C25 C60 120.7(7) . . ?
C24 C25 C20 117.7(8) . . ?
C24 C25 C60 121.5(8) . . ?
C31 C30 C11 120.4(8) . . ?
C31 C30 C35 120.7(8) . . ?
C35 C30 C11 118.8(7) . . ?
C30 C31 C32 118.0(9) . . ?
C30 C31 C36 121.9(9) . . ?
C32 C31 C36 120.1(9) . . ?
C33 C32 C31 122.3(9) . . ?
C32 C33 C37 120.6(10) . . ?
C34 C33 C32 118.1(9) . . ?
C34 C33 C37 121.3(11) . . ?
C33 C34 C35 122.6(10) . . ?
C30 C35 C38 120.7(8) . . ?
C34 C35 C30 118.2(8) . . ?
C34 C35 C38 121.0(9) . . ?
C41 C40 C15 118.9(8) . . ?
C41 C40 C45 121.3(9) . . ?
C45 C40 C15 119.8(9) . . ?
C40 C41 C42 118.3(9) . . ?
C40 C41 C46 121.4(9) . . ?
C42 C41 C46 120.3(9) . . ?
C41 C42 C43 122.6(10) . . ?
C42 C43 C47 119.5(10) . . ?
C44 C43 C42 117.8(9) . . ?
C44 C43 C47 122.6(10) . . ?
C43 C44 C45 122.2(9) . . ?
C40 C45 C48 122.4(10) . . ?
C44 C45 C40 117.8(9) . . ?
C44 C45 C48 119.8(9) . . ?
C51 C50 C21 119.9(8) . . ?
C55 C50 C21 119.8(8) . . ?
C55 C50 C51 120.3(8) . . ?
C50 C51 C56 121.1(8) . . ?
C52 C51 C50 118.9(9) . . ?
C52 C51 C56 120.0(9) . . ?
C51 C52 C53 122.5(10) . . ?
C52 C53 C57 121.9(10) . . ?
C54 C53 C52 117.4(9) . . ?
C54 C53 C57 120.7(10) . . ?
C53 C54 C55 122.6(9) . . ?
C50 C55 C58 120.9(8) . . ?
C54 C55 C50 118.2(8) . . ?
C54 C55 C58 120.8(9) . . ?
C61 C60 C25 118.6(7) . . ?
C65 C60 C25 121.7(8) . . ?
C65 C60 C61 119.4(8) . . ?
C60 C61 C66 122.9(8) . . ?
C62 C61 C60 119.0(8) . . ?
C62 C61 C66 118.0(9) . . ?
C63 C62 C61 121.4(10) . . ?
C62 C63 C64 118.5(9) . . ?
C62 C63 C67 121.8(11) . . ?
C64 C63 C67 119.6(10) . . ?
C65 C64 C63 122.3(9) . . ?
C60 C65 C68 120.4(8) . . ?
C64 C65 C60 119.4(9) . . ?
C64 C65 C68 120.2(9) . . ?
Cl1 C1 Cl2 114.3(8) . . ?

_database_code_depnum_ccdc_archive 'CCDC 999872'
#######################################################################
#
#                 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_17c
_audit_creation_date             2013-08-01
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H50 Te2, F6 Sb, C3 H5 N'
_chemical_formula_sum            'C51 H55 F6 N Sb Te2'
_chemical_formula_weight         1172.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.854(5)
_cell_length_b                   14.726(3)
_cell_length_c                   17.178(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.07(4)
_cell_angle_gamma                90.00
_cell_volume                     5019(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_type   refdelF
_exptl_absorpt_process_details   'Walker & Stuart, Acta Cryst A, 1983'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7572
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.77
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'normal-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count 197
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_reflns_number_gt                2304
_reflns_number_total             3281
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.516
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0699P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1346
_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. 
;
_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. Others
 Fixed Sof: N1(0.5) C1(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5)
 H3B(0.5) H3C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C22(H22), C24(H24), C32(H32), C34(H34)
3.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Te1 Te 0.56708(3) 0.32093(4) 0.25259(3) 0.0394(2) Uani 1 1 d . . .
C10 C 0.5832(4) 0.2906(6) 0.3731(5) 0.0300(19) Uani 1 1 d . . .
C11 C 0.5417(4) 0.3145(5) 0.4350(5) 0.0317(19) Uani 1 1 d . . .
C12 C 0.5615(4) 0.2881(6) 0.5085(5) 0.038(2) Uani 1 1 d . . .
H12 H 0.5341 0.3030 0.5509 0.046 Uiso 1 1 calc R . .
C13 C 0.6204(5) 0.2400(7) 0.5225(5) 0.045(2) Uani 1 1 d . . .
H13 H 0.6332 0.2227 0.5742 0.054 Uiso 1 1 calc R . .
C14 C 0.6610(4) 0.2168(6) 0.4615(5) 0.040(2) Uani 1 1 d . . .
H14 H 0.7014 0.1838 0.4718 0.048 Uiso 1 1 calc R . .
C15 C 0.6436(4) 0.2408(5) 0.3869(5) 0.0300(19) Uani 1 1 d . . .
C20 C 0.4792(4) 0.3687(6) 0.4218(4) 0.0309(19) Uani 1 1 d . . .
C21 C 0.4165(4) 0.3270(6) 0.4344(5) 0.036(2) Uani 1 1 d . . .
C22 C 0.3582(4) 0.3778(7) 0.4226(5) 0.041(2) Uani 1 1 d . . .
H22 H 0.3162 0.3502 0.4325 0.049 Uiso 1 1 calc R . .
C23 C 0.3584(4) 0.4668(7) 0.3971(5) 0.045(2) Uani 1 1 d . . .
C24 C 0.4210(4) 0.5065(6) 0.3864(5) 0.039(2) Uani 1 1 d . . .
H24 H 0.4225 0.5680 0.3698 0.047 Uiso 1 1 calc R . .
C25 C 0.4813(4) 0.4602(6) 0.3991(4) 0.031(2) Uani 1 1 d . . .
C26 C 0.4107(5) 0.2285(7) 0.4560(6) 0.049(3) Uani 1 1 d . . .
H26A H 0.4257 0.2202 0.5105 0.073 Uiso 1 1 calc R . .
H26B H 0.4390 0.1920 0.4224 0.073 Uiso 1 1 calc R . .
H26C H 0.3636 0.2091 0.4492 0.073 Uiso 1 1 calc R . .
C27 C 0.2948(5) 0.5219(8) 0.3837(7) 0.077(4) Uani 1 1 d . . .
H27A H 0.2682 0.4963 0.3399 0.115 Uiso 1 1 calc R . .
H27B H 0.3066 0.5849 0.3719 0.115 Uiso 1 1 calc R . .
H27C H 0.2682 0.5203 0.4307 0.115 Uiso 1 1 calc R . .
C28 C 0.5467(4) 0.5094(6) 0.3894(5) 0.041(2) Uani 1 1 d . . .
H28A H 0.5615 0.5011 0.3360 0.062 Uiso 1 1 calc R . .
H28B H 0.5809 0.4849 0.4262 0.062 Uiso 1 1 calc R . .
H28C H 0.5403 0.5742 0.3996 0.062 Uiso 1 1 calc R . .
C30 C 0.6846(4) 0.2183(6) 0.3170(5) 0.036(2) Uani 1 1 d . . .
C31 C 0.7354(4) 0.2784(6) 0.2941(5) 0.039(2) Uani 1 1 d . . .
C32 C 0.7713(5) 0.2584(8) 0.2287(6) 0.053(3) Uani 1 1 d . . .
H32 H 0.8062 0.2981 0.2136 0.064 Uiso 1 1 calc R . .
C33 C 0.7573(5) 0.1822(7) 0.1854(6) 0.052(3) Uani 1 1 d . . .
C34 C 0.7075(5) 0.1223(7) 0.2080(6) 0.051(3) Uani 1 1 d . . .
H34 H 0.6974 0.0699 0.1774 0.061 Uiso 1 1 calc R . .
C35 C 0.6721(4) 0.1388(6) 0.2758(5) 0.039(2) Uani 1 1 d . . .
C36 C 0.7484(5) 0.3670(7) 0.3370(6) 0.058(3) Uani 1 1 d . . .
H36A H 0.7173 0.4136 0.3164 0.087 Uiso 1 1 calc R . .
H36B H 0.7949 0.3864 0.3297 0.087 Uiso 1 1 calc R . .
H36C H 0.7412 0.3582 0.3927 0.087 Uiso 1 1 calc R . .
C37 C 0.7967(6) 0.1630(10) 0.1117(7) 0.083(4) Uani 1 1 d . . .
H37A H 0.8443 0.1526 0.1263 0.124 Uiso 1 1 calc R . .
H37B H 0.7928 0.2152 0.0765 0.124 Uiso 1 1 calc R . .
H37C H 0.7781 0.1089 0.0855 0.124 Uiso 1 1 calc R . .
C38 C 0.6189(5) 0.0723(7) 0.2998(7) 0.059(3) Uani 1 1 d . . .
H38A H 0.5745 0.1010 0.2949 0.088 Uiso 1 1 calc R . .
H38B H 0.6280 0.0539 0.3540 0.088 Uiso 1 1 calc R . .
H38C H 0.6199 0.0187 0.2660 0.088 Uiso 1 1 calc R . .
Sb1 Sb 0.5000 0.20440(7) 0.7500 0.0496(3) Uani 1 2 d S . .
F1 F 0.5544(5) 0.2901(7) 0.7085(6) 0.146(4) Uani 1 1 d . . .
F2 F 0.4482(4) 0.2065(7) 0.6582(4) 0.121(3) Uani 1 1 d . . .
F3 F 0.5559(6) 0.1206(8) 0.7092(7) 0.193(6) Uani 1 1 d . . .
N1 N 0.6540(11) -0.0114(16) 0.5230(13) 0.089(6) Uiso 0.50 1 d P . .
C1 C 0.5976(13) 0.0032(19) 0.5256(16) 0.084(8) Uiso 0.50 1 d P . .
C2 C 0.5223(14) 0.021(2) 0.5410(17) 0.078(7) Uiso 0.50 1 d P . 1
H2A H 0.5139 0.0871 0.5472 0.094 Uiso 0.50 1 calc PR . 1
H2B H 0.5087 -0.0105 0.5888 0.094 Uiso 0.50 1 calc PR . 1
C3 C 0.526(2) 0.015(4) 0.485(3) 0.141(15) Uiso 0.50 1 d P . 2
H3A H 0.5186 0.0785 0.4716 0.212 Uiso 0.50 1 calc PR . 2
H3B H 0.4916 -0.0057 0.5204 0.212 Uiso 0.50 1 calc PR . 2
H3C H 0.5235 -0.0222 0.4373 0.212 Uiso 0.50 1 calc PR . 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Te1 2.6619(13) 2_655 ?
Te1 C10 2.131(8) . ?
C10 C11 1.412(11) . ?
C10 C15 1.418(11) . ?
C11 C12 1.365(12) . ?
C11 C20 1.486(11) . ?
C12 C13 1.381(12) . ?
C13 C14 1.388(12) . ?
C14 C15 1.362(12) . ?
C15 C30 1.512(12) . ?
C20 C21 1.412(11) . ?
C20 C25 1.404(12) . ?
C21 C22 1.387(12) . ?
C21 C26 1.502(13) . ?
C22 C23 1.381(13) . ?
C23 C24 1.391(12) . ?
C23 C27 1.513(12) . ?
C24 C25 1.389(11) . ?
C25 C28 1.501(11) . ?
C30 C31 1.408(12) . ?
C30 C35 1.385(12) . ?
C31 C32 1.384(13) . ?
C31 C36 1.516(14) . ?
C32 C33 1.369(15) . ?
C33 C34 1.391(14) . ?
C33 C37 1.538(13) . ?
C34 C35 1.403(12) . ?
C35 C38 1.508(12) . ?
Sb1 F1 1.824(8) . ?
Sb1 F1 1.824(8) 2_656 ?
Sb1 F2 1.852(8) 2_656 ?
Sb1 F2 1.852(8) . ?
Sb1 F3 1.817(8) 2_656 ?
Sb1 F3 1.817(8) . ?
N1 C1 1.14(3) . ?
C1 C2 1.55(4) . ?
C1 C3 1.57(5) . ?
C2 C2 1.75(5) 5_656 ?

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
C10 Te1 Te1 98.5(2) . 2_655 ?
C11 C10 Te1 127.5(6) . . ?
C11 C10 C15 121.0(8) . . ?
C15 C10 Te1 111.5(5) . . ?
C10 C11 C20 121.7(8) . . ?
C12 C11 C10 118.0(8) . . ?
C12 C11 C20 120.3(7) . . ?
C11 C12 C13 121.3(8) . . ?
C12 C13 C14 120.4(8) . . ?
C15 C14 C13 120.8(8) . . ?
C10 C15 C30 117.3(7) . . ?
C14 C15 C10 118.4(7) . . ?
C14 C15 C30 124.3(7) . . ?
C21 C20 C11 118.6(8) . . ?
C25 C20 C11 121.6(7) . . ?
C25 C20 C21 119.7(7) . . ?
C20 C21 C26 122.3(8) . . ?
C22 C21 C20 118.6(8) . . ?
C22 C21 C26 119.1(8) . . ?
C23 C22 C21 123.1(8) . . ?
C22 C23 C24 116.9(8) . . ?
C22 C23 C27 123.1(9) . . ?
C24 C23 C27 119.9(10) . . ?
C25 C24 C23 122.8(8) . . ?
C20 C25 C28 121.9(7) . . ?
C24 C25 C20 118.7(8) . . ?
C24 C25 C28 119.3(8) . . ?
C31 C30 C15 119.7(8) . . ?
C35 C30 C15 119.9(8) . . ?
C35 C30 C31 120.3(8) . . ?
C30 C31 C36 121.0(8) . . ?
C32 C31 C30 119.2(9) . . ?
C32 C31 C36 119.6(9) . . ?
C33 C32 C31 121.0(9) . . ?
C32 C33 C34 120.1(9) . . ?
C32 C33 C37 119.9(10) . . ?
C34 C33 C37 120.1(10) . . ?
C33 C34 C35 120.3(10) . . ?
C30 C35 C34 119.0(9) . . ?
C30 C35 C38 121.6(8) . . ?
C34 C35 C38 119.3(9) . . ?
F1 Sb1 F1 92.4(8) 2_656 . ?
F1 Sb1 F2 88.5(5) 2_656 2_656 ?
F1 Sb1 F2 90.1(4) . 2_656 ?
F1 Sb1 F2 90.2(4) 2_656 . ?
F1 Sb1 F2 88.5(5) . . ?
F2 Sb1 F2 178.1(7) 2_656 . ?
F3 Sb1 F1 86.6(6) 2_656 2_656 ?
F3 Sb1 F1 86.6(6) . . ?
F3 Sb1 F1 178.7(6) 2_656 . ?
F3 Sb1 F1 178.7(6) . 2_656 ?
F3 Sb1 F2 90.6(5) 2_656 2_656 ?
F3 Sb1 F2 90.7(5) . 2_656 ?
F3 Sb1 F2 90.6(5) . . ?
F3 Sb1 F2 90.7(5) 2_656 . ?
F3 Sb1 F3 94.5(10) . 2_656 ?
N1 C1 C2 172(3) . . ?
N1 C1 C3 151(3) . . ?
C1 C2 C2 105(3) . 5_656 ?

_database_code_depnum_ccdc_archive 'CCDC 999873'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 F21 S2 Sb2'
_chemical_formula_weight         850.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.029(4)
_cell_length_b                   12.276(6)
_cell_length_c                   14.440(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.662(14)
_cell_angle_gamma                90.00
_cell_volume                     2113.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    130
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      18.00

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1580
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   Bruker_NT_Software_Reference_Manual

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130
_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  Bruker_CCD_area_detector
_diffrn_measurement_method       phi_and_omega_scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            4165
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         26.13
_reflns_number_total             4165
_reflns_number_gt                2858
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0543P)²+18.3290P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4165
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1395
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_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
F12 F 0.9667(5) 0.4316(5) 0.1256(4) 0.0550(15) Uani 1 1 d . . .
F15 F 0.8106(6) 0.2935(5) 0.1520(5) 0.0696(19) Uani 1 1 d . . .
F13 F 1.1041(5) 0.2724(5) 0.1165(5) 0.0630(18) Uani 1 1 d . . .
F18 F 1.0602(6) 0.4319(5) 0.3886(6) 0.080(2) Uani 1 1 d . . .
F17 F 0.9095(7) 0.2891(5) 0.4158(7) 0.094(3) Uani 1 1 d . . .
F16 F 0.9956(7) 0.2916(8) 0.2610(4) 0.094(3) Uani 1 1 d . . .
F19 F 1.1921(5) 0.2741(6) 0.3521(8) 0.103(3) Uani 1 1 d . . .
F14 F 0.9489(6) 0.1324(5) 0.1388(5) 0.0654(19) Uani 1 1 d . . .
F11 F 0.9113(7) 0.2787(6) -0.0034(4) 0.084(3) Uani 1 1 d . . .
Sb1 Sb 0.95345(5) 0.28181(5) 0.12274(4) 0.03384(19) Uani 1 1 d . . .
Sb2 Sb 1.05524(6) 0.28312(5) 0.39424(4) 0.0379(2) Uani 1 1 d . . .
S1 S 0.77789(19) 0.49722(19) -0.07074(15) 0.0335(5) Uani 1 1 d . . .
S2 S 0.6831(2) 0.6092(2) -0.01589(16) 0.0388(5) Uani 1 1 d . . .
F20 F 1.0406(5) 0.1332(5) 0.3789(4) 0.0565(16) Uani 1 1 d . . .
F6 F 0.8694(5) 0.7178(5) 0.1050(4) 0.0487(14) Uani 1 1 d . . .
F1 F 0.5938(5) 0.6288(4) -0.1978(4) 0.0446(13) Uani 1 1 d . . .
F5 F 0.8817(4) 0.3670(4) -0.1932(3) 0.0431(13) Uani 1 1 d . . .
F10 F 0.5991(5) 0.4424(4) 0.1046(4) 0.0462(13) Uani 1 1 d . . .
C15 C 0.7976(7) 0.4245(7) -0.2404(6) 0.033(2) Uani 1 1 d . . .
C25 C 0.6795(7) 0.5011(7) 0.1501(6) 0.034(2) Uani 1 1 d . . .
C21 C 0.8172(8) 0.6427(7) 0.1493(6) 0.034(2) Uani 1 1 d . . .
C20 C 0.7337(7) 0.5815(7) 0.1021(6) 0.0297(19) Uani 1 1 d . . .
C11 C 0.6528(7) 0.5586(7) -0.2409(6) 0.0321(19) Uani 1 1 d . . .
F2 F 0.5449(5) 0.6037(5) -0.3827(4) 0.0555(16) Uani 1 1 d . . .
F8 F 0.8213(5) 0.5375(5) 0.3815(4) 0.0567(16) Uani 1 1 d . . .
F4 F 0.8322(5) 0.3440(5) -0.3803(4) 0.0458(14) Uani 1 1 d . . .
F7 F 0.9284(5) 0.6890(5) 0.2900(4) 0.0568(16) Uani 1 1 d . . .
F9 F 0.6582(6) 0.4138(5) 0.2899(4) 0.0599(17) Uani 1 1 d . . .
C10 C 0.7392(7) 0.4976(7) -0.1903(6) 0.0301(18) Uani 1 1 d . . .
C13 C 0.6876(8) 0.4728(8) -0.3827(6) 0.038(2) Uani 1 1 d . . .
F21 F 1.1144(14) 0.2697(9) 0.5159(6) 0.174(6) Uani 1 1 d . . .
C14 C 0.7753(8) 0.4128(7) -0.3335(6) 0.035(2) Uani 1 1 d . . .
C24 C 0.7091(8) 0.4891(7) 0.2429(6) 0.038(2) Uani 1 1 d . . .
C22 C 0.8468(7) 0.6301(8) 0.2440(6) 0.038(2) Uani 1 1 d . . .
C23 C 0.7924(8) 0.5511(8) 0.2908(6) 0.039(2) Uani 1 1 d . . .
C12 C 0.6267(8) 0.5449(8) -0.3361(6) 0.036(2) Uani 1 1 d . . .
F3 F 0.6628(5) 0.4614(5) -0.4731(4) 0.0537(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F12 Sb1 1.846(6) . ?
F15 Sb1 1.830(6) . ?
F13 Sb1 1.830(6) . ?
F18 Sb2 1.829(6) . ?
F17 Sb2 1.823(7) . ?
F16 Sb2 1.964(6) . ?
F16 Sb1 1.997(6) . ?
F19 Sb2 1.833(7) . ?
F14 Sb1 1.851(6) . ?
F11 Sb1 1.825(6) . ?
Sb2 F21 1.813(8) . ?
Sb2 F20 1.859(6) . ?
S1 C10 1.727(8) . ?
S1 S2 2.014(3) . ?
S2 C20 1.764(8) . ?
F6 C21 1.327(10) . ?
F1 C11 1.324(10) . ?
F5 C15 1.343(10) . ?
F10 C25 1.310(10) . ?
C15 C14 1.343(12) . ?
C15 C10 1.400(12) . ?
C25 C24 1.347(12) . ?
C25 C20 1.415(12) . ?
C21 C20 1.362(12) . ?
C21 C22 1.375(13) . ?
C11 C12 1.378(12) . ?
C11 C10 1.404(12) . ?
F2 C12 1.329(10) . ?
F8 C23 1.321(10) . ?
F4 C14 1.326(10) . ?
F7 C22 1.324(10) . ?
F9 C24 1.342(10) . ?
C13 F3 1.307(10) . ?
C13 C12 1.380(13) . ?
C13 C14 1.400(13) . ?
C24 C23 1.370(14) . ?
C22 C23 1.393(13) . ?

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
Sb2 F16 Sb1 170.7(5) . . ?
F11 Sb1 F15 95.0(4) . . ?
F11 Sb1 F13 95.4(4) . . ?
F15 Sb1 F13 169.5(3) . . ?
F11 Sb1 F12 93.2(3) . . ?
F15 Sb1 F12 89.9(3) . . ?
F13 Sb1 F12 88.9(3) . . ?
F11 Sb1 F14 95.5(3) . . ?
F15 Sb1 F14 90.2(3) . . ?
F13 Sb1 F14 89.4(3) . . ?
F12 Sb1 F14 171.3(3) . . ?
F11 Sb1 F16 177.3(3) . . ?
F15 Sb1 F16 83.4(3) . . ?
F13 Sb1 F16 86.1(3) . . ?
F12 Sb1 F16 84.7(3) . . ?
F14 Sb1 F16 86.7(4) . . ?
F21 Sb2 F17 95.7(6) . . ?
F21 Sb2 F18 97.0(4) . . ?
F17 Sb2 F18 90.3(3) . . ?
F21 Sb2 F19 93.6(6) . . ?
F17 Sb2 F19 170.4(4) . . ?
F18 Sb2 F19 90.6(3) . . ?
F21 Sb2 F20 92.5(4) . . ?
F17 Sb2 F20 89.0(3) . . ?
F18 Sb2 F20 170.4(3) . . ?
F19 Sb2 F20 88.6(3) . . ?
F21 Sb2 F16 177.2(5) . . ?
F17 Sb2 F16 86.0(4) . . ?
F18 Sb2 F16 85.0(4) . . ?
F19 Sb2 F16 84.6(4) . . ?
F20 Sb2 F16 85.4(3) . . ?
C10 S1 S2 107.5(3) . . ?
C20 S2 S1 96.2(3) . . ?
F5 C15 C14 119.2(8) . . ?
F5 C15 C10 118.1(7) . . ?
C14 C15 C10 122.6(9) . . ?
F10 C25 C24 121.2(8) . . ?
F10 C25 C20 119.7(8) . . ?
C24 C25 C20 119.0(8) . . ?
F6 C21 C20 120.4(8) . . ?
F6 C21 C22 118.8(8) . . ?
C20 C21 C22 120.8(8) . . ?
C21 C20 C25 119.8(8) . . ?
C21 C20 S2 120.9(7) . . ?
C25 C20 S2 119.0(7) . . ?
F1 C11 C12 118.9(8) . . ?
F1 C11 C10 120.5(8) . . ?
C12 C11 C10 120.6(8) . . ?
C15 C10 C11 117.4(8) . . ?
C15 C10 S1 115.3(6) . . ?
C11 C10 S1 127.2(7) . . ?
F3 C13 C12 119.4(9) . . ?
F3 C13 C14 120.4(9) . . ?
C12 C13 C14 120.3(8) . . ?
F4 C14 C15 122.0(9) . . ?
F4 C14 C13 118.8(8) . . ?
C15 C14 C13 119.2(9) . . ?
F9 C24 C25 120.0(9) . . ?
F9 C24 C23 118.6(8) . . ?
C25 C24 C23 121.3(9) . . ?
F7 C22 C21 120.9(9) . . ?
F7 C22 C23 120.1(9) . . ?
C21 C22 C23 118.9(8) . . ?
F8 C23 C24 120.6(9) . . ?
F8 C23 C22 119.3(9) . . ?
C24 C23 C22 120.1(9) . . ?
F2 C12 C11 119.6(9) . . ?
F2 C12 C13 120.4(8) . . ?
C11 C12 C13 119.9(8) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.13
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.166
_database_code_depnum_ccdc_archive 'CCDC 1028017'
