# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

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

data_1(NMe2)2
_database_code_depnum_ccdc_archive 'CCDC 1843369'
_audit_update_record             
;
2018-05-15 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;

_audit_creation_date             2015-05-13T16:24:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C25 H34 N4 S'
_chemical_formula_moiety         'C25 H34 N4 S'
_chemical_formula_weight         422.62
_chemical_compound_source        'synthesis as described'


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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   15.4430(13)
_cell_length_b                   11.2028(10)
_cell_length_c                   15.4669(12)
_cell_angle_alpha                90
_cell_angle_beta                 117.896(3)
_cell_angle_gamma                90
_cell_volume                     2364.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      2.30
_cell_measurement_reflns_used    9999
_cell_measurement_theta_max      36.29
_cell_measurement_wavelength     0.71073


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

_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_T_max  0.7457



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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec I\mS Microsource '
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.022
_diffrn_reflns_number            47952
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             4812
_reflns_number_gt                4134
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+1.7467P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4812
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.044

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.66997(10) 0.28244(12) 0.88628(10) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.75343(10) 0.11229(12) 0.96075(10) 0.0144(3) Uani 1 1 d . . . . .
C3 C 0.67727(10) 0.12257(12) 0.97988(10) 0.0136(3) Uani 1 1 d . . . . .
C4 C 0.92155(11) 0.04571(14) 1.06352(12) 0.0239(3) Uani 1 1 d . . . . .
H4A H 0.9548 0.0925 1.0343 0.036 Uiso 1 1 calc R U . . .
H4B H 0.9571 -0.0292 1.0895 0.036 Uiso 1 1 calc R U . . .
H4C H 0.9199 0.0915 1.1167 0.036 Uiso 1 1 calc R U . . .
C5 C 0.81583(12) -0.06100(14) 0.91247(12) 0.0238(3) Uani 1 1 d . . . . .
H5A H 0.7471 -0.0798 0.8682 0.036 Uiso 1 1 calc R U . . .
H5B H 0.8514 -0.1348 0.9421 0.036 Uiso 1 1 calc R U . . .
H5C H 0.8452 -0.0225 0.8756 0.036 Uiso 1 1 calc R U . . .
C6 C 0.71870(11) 0.00731(14) 1.12552(11) 0.0220(3) Uani 1 1 d . . . . .
H6A H 0.758 -0.0548 1.1158 0.033 Uiso 1 1 calc R U . . .
H6B H 0.6878 -0.0255 1.1631 0.033 Uiso 1 1 calc R U . . .
H6C H 0.761 0.0744 1.1614 0.033 Uiso 1 1 calc R U . . .
C7 C 0.58448(11) -0.05062(13) 0.96914(11) 0.0207(3) Uani 1 1 d . . . . .
H7A H 0.5324 -0.0193 0.9075 0.031 Uiso 1 1 calc R U . . .
H7B H 0.5553 -0.0949 1.0037 0.031 Uiso 1 1 calc R U . . .
H7C H 0.6267 -0.104 0.9553 0.031 Uiso 1 1 calc R U . . .
C11 C 0.81591(10) 0.23751(12) 0.86449(10) 0.0138(3) Uani 1 1 d . . . . .
C12 C 0.90044(10) 0.30403(12) 0.92144(10) 0.0155(3) Uani 1 1 d . . . . .
C13 C 0.96788(10) 0.31794(13) 0.88651(10) 0.0170(3) Uani 1 1 d . . . . .
H13 H 1.0263 0.3616 0.9245 0.02 Uiso 1 1 calc R U . . .
C14 C 0.95233(10) 0.26977(13) 0.79749(10) 0.0166(3) Uani 1 1 d . . . . .
C15 C 0.86489(10) 0.20996(12) 0.74088(10) 0.0164(3) Uani 1 1 d . . . . .
H15 H 0.8525 0.1796 0.6788 0.02 Uiso 1 1 calc R U . . .
C16 C 0.79483(10) 0.19331(12) 0.77255(10) 0.0155(3) Uani 1 1 d . . . . .
C17 C 0.91519(11) 0.36162(14) 1.01526(11) 0.0217(3) Uani 1 1 d . . . . .
H17A H 0.9796 0.4002 1.0471 0.033 Uiso 1 1 calc R U . . .
H17B H 0.9116 0.3006 1.0589 0.033 Uiso 1 1 calc R U . . .
H17C H 0.864 0.4215 1.0009 0.033 Uiso 1 1 calc R U . . .
C18 C 1.02925(11) 0.28155(15) 0.76382(12) 0.0243(3) Uani 1 1 d . . . . .
H18A H 1.0817 0.2236 0.7987 0.036 Uiso 1 1 calc R U . . .
H18B H 1.0565 0.3625 0.7775 0.036 Uiso 1 1 calc R U . . .
H18C H 0.9995 0.2662 0.6933 0.036 Uiso 1 1 calc R U . . .
C19 C 0.69886(11) 0.13293(14) 0.70788(11) 0.0212(3) Uani 1 1 d . . . . .
H19A H 0.6458 0.1918 0.6853 0.032 Uiso 1 1 calc R U . . .
H19B H 0.6866 0.0702 0.7449 0.032 Uiso 1 1 calc R U . . .
H19C H 0.7017 0.0975 0.6513 0.032 Uiso 1 1 calc R U . . .
C21 C 0.53881(10) 0.26935(12) 0.93606(10) 0.0133(3) Uani 1 1 d . . . . .
C22 C 0.54783(10) 0.32520(12) 1.02031(10) 0.0138(3) Uani 1 1 d . . . . .
C23 C 0.46286(10) 0.36539(12) 1.02153(10) 0.0152(3) Uani 1 1 d . . . . .
H23 H 0.4681 0.4055 1.0779 0.018 Uiso 1 1 calc R U . . .
C24 C 0.37082(10) 0.34817(12) 0.94228(10) 0.0160(3) Uani 1 1 d . . . . .
C25 C 0.36510(10) 0.29288(12) 0.85898(10) 0.0163(3) Uani 1 1 d . . . . .
H25 H 0.3026 0.2822 0.8039 0.02 Uiso 1 1 calc R U . . .
C26 C 0.44777(10) 0.25295(12) 0.85388(10) 0.0148(3) Uani 1 1 d . . . . .
C27 C 0.64613(10) 0.34006(14) 1.10911(10) 0.0195(3) Uani 1 1 d . . . . .
H27A H 0.6644 0.2655 1.1465 0.029 Uiso 1 1 calc R U . . .
H27B H 0.6425 0.4045 1.1502 0.029 Uiso 1 1 calc R U . . .
H27C H 0.6955 0.3599 1.0884 0.029 Uiso 1 1 calc R U . . .
C28 C 0.27954(11) 0.38482(14) 0.94757(12) 0.0230(3) Uani 1 1 d . . . . .
H28A H 0.2494 0.3143 0.9599 0.034 Uiso 1 1 calc R U . . .
H28B H 0.2332 0.4215 0.8855 0.034 Uiso 1 1 calc R U . . .
H28C H 0.2967 0.4425 1.0008 0.034 Uiso 1 1 calc R U . . .
C29 C 0.43918(11) 0.19397(14) 0.76283(10) 0.0200(3) Uani 1 1 d . . . . .
H29A H 0.3699 0.188 0.7143 0.03 Uiso 1 1 calc R U . . .
H29B H 0.4678 0.1138 0.7789 0.03 Uiso 1 1 calc R U . . .
H29C H 0.4742 0.2416 0.736 0.03 Uiso 1 1 calc R U . . .
S1 S 0.63522(3) 0.40935(3) 0.82139(3) 0.01814(10) Uani 1 1 d . . . . .
N1 N 0.74897(8) 0.21321(10) 0.90293(8) 0.0144(2) Uani 1 1 d . . . . .
N2 N 0.62554(8) 0.22644(10) 0.93370(8) 0.0135(2) Uani 1 1 d . . . . .
N3 N 0.82148(9) 0.01944(11) 0.98911(9) 0.0171(3) Uani 1 1 d . . . . .
N4 N 0.64294(8) 0.04881(10) 1.03044(9) 0.0155(2) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3646(18) . ?
C1 N2 1.3686(17) . ?
C1 S1 1.6771(14) . ?
C2 C3 1.3453(19) . ?
C2 N3 1.3955(18) . ?
C2 N1 1.4230(17) . ?
C3 N4 1.4011(17) . ?
C3 N2 1.4030(17) . ?
C4 N3 1.4612(19) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 N3 1.4588(19) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 N4 1.4620(18) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 N4 1.4676(18) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C11 C16 1.393(2) . ?
C11 C12 1.3997(19) . ?
C11 N1 1.4393(17) . ?
C12 C13 1.388(2) . ?
C12 C17 1.505(2) . ?
C13 C14 1.391(2) . ?
C13 H13 0.95 . ?
C14 C15 1.390(2) . ?
C14 C18 1.509(2) . ?
C15 C16 1.393(2) . ?
C15 H15 0.95 . ?
C16 C19 1.5058(19) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C21 C22 1.3924(19) . ?
C21 C26 1.3978(19) . ?
C21 N2 1.4395(17) . ?
C22 C23 1.3959(19) . ?
C22 C27 1.5059(19) . ?
C23 C24 1.389(2) . ?
C23 H23 0.95 . ?
C24 C25 1.394(2) . ?
C24 C28 1.507(2) . ?
C25 C26 1.389(2) . ?
C25 H25 0.95 . ?
C26 C29 1.5042(19) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 105.45(11) . . ?
N1 C1 S1 127.02(10) . . ?
N2 C1 S1 127.52(10) . . ?
C3 C2 N3 127.01(13) . . ?
C3 C2 N1 106.25(12) . . ?
N3 C2 N1 126.70(12) . . ?
C2 C3 N4 132.08(13) . . ?
C2 C3 N2 107.89(12) . . ?
N4 C3 N2 119.95(12) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 122.37(13) . . ?
C16 C11 N1 118.98(12) . . ?
C12 C11 N1 118.65(12) . . ?
C13 C12 C11 117.61(13) . . ?
C13 C12 C17 121.64(13) . . ?
C11 C12 C17 120.72(13) . . ?
C12 C13 C14 121.88(13) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 118.51(13) . . ?
C15 C14 C18 120.94(13) . . ?
C13 C14 C18 120.55(13) . . ?
C14 C15 C16 121.89(13) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 117.54(13) . . ?
C11 C16 C19 121.68(12) . . ?
C15 C16 C19 120.76(13) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 121.86(12) . . ?
C22 C21 N2 119.13(12) . . ?
C26 C21 N2 119.01(12) . . ?
C21 C22 C23 118.33(12) . . ?
C21 C22 C27 121.34(12) . . ?
C23 C22 C27 120.32(13) . . ?
C24 C23 C22 121.57(13) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 118.25(13) . . ?
C23 C24 C28 120.74(13) . . ?
C25 C24 C28 120.98(13) . . ?
C26 C25 C24 122.19(13) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C21 117.77(13) . . ?
C25 C26 C29 120.91(12) . . ?
C21 C26 C29 121.31(12) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 N1 C2 110.26(11) . . ?
C1 N1 C11 124.48(11) . . ?
C2 N1 C11 125.23(11) . . ?
C1 N2 C3 110.13(11) . . ?
C1 N2 C21 124.48(11) . . ?
C3 N2 C21 125.38(11) . . ?
C2 N3 C5 117.07(12) . . ?
C2 N3 C4 117.44(12) . . ?
C5 N3 C4 113.81(12) . . ?
C3 N4 C6 114.54(11) . . ?
C3 N4 C7 111.48(11) . . ?
C6 N4 C7 111.68(11) . . ?


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

data_[1(NMe2)2](SbF6)2
_database_code_depnum_ccdc_archive 'CCDC 1843370'
_audit_update_record             
;
2018-05-15 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;

_audit_creation_date             2018-05-13T21:42:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C27 H37 F12 N5 S Sb2'
_chemical_formula_moiety         'C25 H34 N4 S, 2(F6 Sb), C2 H3 N'
_chemical_formula_weight         935.17
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   11.9044(5)
_cell_length_b                   12.9628(6)
_cell_length_c                   13.2255(6)
_cell_angle_alpha                60.8800(10)
_cell_angle_beta                 78.8180(10)
_cell_angle_gamma                80.2950(10)
_cell_volume                     1742.51(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      3.10
_cell_measurement_reflns_used    9999
_cell_measurement_theta_max      36.29
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920

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

_exptl_crystal_description       block
_exptl_absorpt_coefficient_mu    1.701
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_absorpt_correction_T_min  0.5463
_exptl_absorpt_correction_T_max  0.7463

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec I\mS Microsource '
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_number            45517
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.072
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             7107
_reflns_number_gt                6748
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+1.4048P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7107
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.019
_refine_ls_wR_factor_ref         0.0515
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.072

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.30530(14) 0.83766(16) 0.07210(15) 0.0135(3) Uani 1 1 d . . . . .
C2 C -0.20658(14) 0.65971(15) 0.17384(14) 0.0113(3) Uani 1 1 d . . . . .
C3 C -0.26422(14) 0.70815(15) 0.25573(14) 0.0113(3) Uani 1 1 d . . . . .
C4 C -0.11160(16) 0.50925(16) 0.11852(16) 0.0178(4) Uani 1 1 d . . . . .
H4A H -0.1793 0.523 0.0802 0.027 Uiso 1 1 calc R U . . .
H4B H -0.0933 0.4238 0.1651 0.027 Uiso 1 1 calc R U . . .
H4C H -0.0462 0.5437 0.0592 0.027 Uiso 1 1 calc R U . . .
C5 C -0.06319(15) 0.51018(16) 0.29105(16) 0.0172(4) Uani 1 1 d . . . . .
H5A H -0.0717 0.5594 0.33 0.026 Uiso 1 1 calc R U . . .
H5B H 0.0174 0.5033 0.2588 0.026 Uiso 1 1 calc R U . . .
H5C H -0.0872 0.4312 0.3476 0.026 Uiso 1 1 calc R U . . .
C6 C -0.26727(16) 0.52874(16) 0.44657(15) 0.0170(4) Uani 1 1 d . . . . .
H6A H -0.2614 0.4882 0.3994 0.026 Uiso 1 1 calc R U . . .
H6B H -0.3383 0.5107 0.5015 0.026 Uiso 1 1 calc R U . . .
H6C H -0.2011 0.5016 0.4901 0.026 Uiso 1 1 calc R U . . .
C7 C -0.28997(15) 0.72704(16) 0.43435(15) 0.0153(3) Uani 1 1 d . . . . .
H7A H -0.2547 0.8022 0.3869 0.023 Uiso 1 1 calc R U . . .
H7B H -0.2562 0.6816 0.5075 0.023 Uiso 1 1 calc R U . . .
H7C H -0.3729 0.743 0.4517 0.023 Uiso 1 1 calc R U . . .
C11 C -0.18497(15) 0.75123(16) -0.04621(14) 0.0141(3) Uani 1 1 d . . . . .
C12 C -0.08274(15) 0.80635(16) -0.09201(15) 0.0163(3) Uani 1 1 d . . . . .
C13 C -0.03240(16) 0.82111(16) -0.20188(16) 0.0195(4) Uani 1 1 d . . . . .
H13 H 0.0376 0.8578 -0.2352 0.023 Uiso 1 1 calc R U . . .
C14 C -0.08178(17) 0.78368(17) -0.26413(16) 0.0216(4) Uani 1 1 d . . . . .
C15 C -0.18384(17) 0.72977(17) -0.21483(16) 0.0208(4) Uani 1 1 d . . . . .
H15 H -0.2166 0.7021 -0.2562 0.025 Uiso 1 1 calc R U . . .
C16 C -0.23954(16) 0.71509(16) -0.10653(15) 0.0176(4) Uani 1 1 d . . . . .
C17 C -0.02962(16) 0.85201(18) -0.02906(17) 0.0220(4) Uani 1 1 d . . . . .
H17A H -0.002 0.7851 0.0411 0.033 Uiso 1 1 calc R U . . .
H17B H -0.0872 0.9034 -0.0067 0.033 Uiso 1 1 calc R U . . .
H17C H 0.035 0.8973 -0.0805 0.033 Uiso 1 1 calc R U . . .
C18 C -0.0280(2) 0.8069(2) -0.38529(17) 0.0316(5) Uani 1 1 d . . . . .
H18A H -0.0577 0.755 -0.4066 0.047 Uiso 1 1 calc R U . . .
H18B H 0.0556 0.791 -0.3874 0.047 Uiso 1 1 calc R U . . .
H18C H -0.0471 0.8899 -0.4407 0.047 Uiso 1 1 calc R U . . .
C19 C -0.35473(17) 0.6652(2) -0.06006(18) 0.0249(4) Uani 1 1 d . . . . .
H19A H -0.3454 0.5833 0.002 0.037 Uiso 1 1 calc R U . . .
H19B H -0.3875 0.6666 -0.1233 0.037 Uiso 1 1 calc R U . . .
H19C H -0.4064 0.7131 -0.0286 0.037 Uiso 1 1 calc R U . . .
C21 C -0.40258(14) 0.88336(15) 0.23220(14) 0.0129(3) Uani 1 1 d . . . . .
C22 C -0.51000(15) 0.83886(15) 0.27981(14) 0.0137(3) Uani 1 1 d . . . . .
C23 C -0.58843(15) 0.89668(16) 0.33249(15) 0.0158(3) Uani 1 1 d . . . . .
H23 H -0.6623 0.8686 0.3662 0.019 Uiso 1 1 calc R U . . .
C24 C -0.56122(16) 0.99478(16) 0.33697(15) 0.0177(4) Uani 1 1 d . . . . .
C25 C -0.45558(16) 1.03983(16) 0.28131(16) 0.0186(4) Uani 1 1 d . . . . .
H25 H -0.4389 1.1099 0.2796 0.022 Uiso 1 1 calc R U . . .
C26 C -0.37365(15) 0.98513(16) 0.22812(16) 0.0163(3) Uani 1 1 d . . . . .
C27 C -0.54075(15) 0.73275(17) 0.27713(16) 0.0178(4) Uani 1 1 d . . . . .
H27A H -0.5148 0.7391 0.1995 0.027 Uiso 1 1 calc R U . . .
H27B H -0.6243 0.7291 0.2946 0.027 Uiso 1 1 calc R U . . .
H27C H -0.5032 0.6606 0.3356 0.027 Uiso 1 1 calc R U . . .
C28 C -0.64396(18) 1.04769(19) 0.40461(18) 0.0264(4) Uani 1 1 d . . . . .
H28A H -0.7229 1.0389 0.4007 0.04 Uiso 1 1 calc R U . . .
H28B H -0.6332 1.132 0.3708 0.04 Uiso 1 1 calc R U . . .
H28C H -0.6295 1.0066 0.4863 0.04 Uiso 1 1 calc R U . . .
C29 C -0.25722(16) 1.03143(17) 0.17313(18) 0.0226(4) Uani 1 1 d . . . . .
H29A H -0.2542 1.1043 0.1774 0.034 Uiso 1 1 calc R U . . .
H29B H -0.2443 1.0484 0.0912 0.034 Uiso 1 1 calc R U . . .
H29C H -0.1975 0.9717 0.215 0.034 Uiso 1 1 calc R U . . .
C30 C 0.23077(18) 0.62806(19) 0.05868(18) 0.0249(4) Uani 1 1 d . . . . .
C31 C 0.32922(19) 0.6740(2) 0.0690(2) 0.0312(5) Uani 1 1 d . . . . .
H31A H 0.3804 0.7033 -0.0051 0.047 Uiso 1 1 calc R U . . .
H31B H 0.371 0.6106 0.1311 0.047 Uiso 1 1 calc R U . . .
H31C H 0.3025 0.739 0.0881 0.047 Uiso 1 1 calc R U . . .
N1 N -0.23962(12) 0.73894(13) 0.06751(12) 0.0124(3) Uani 1 1 d . . . . .
N2 N -0.31519(12) 0.81597(13) 0.18853(12) 0.0122(3) Uani 1 1 d . . . . .
N3 N -0.13580(12) 0.56557(13) 0.19561(12) 0.0127(3) Uani 1 1 d . . . . .
N4 N -0.26883(12) 0.65799(13) 0.36931(12) 0.0119(3) Uani 1 1 d . . . . .
N30 N 0.15387(17) 0.59302(19) 0.05051(18) 0.0347(4) Uani 1 1 d . . . . .
F11 F -0.01893(11) 0.89024(10) 0.34372(11) 0.0279(3) Uani 1 1 d . . . . .
F12 F -0.02382(9) 0.65505(10) 0.45457(9) 0.0217(2) Uani 1 1 d . . . . .
F13 F 0.14418(10) 0.63821(11) 0.30070(11) 0.0270(3) Uani 1 1 d . . . . .
F14 F 0.15226(11) 0.86943(12) 0.18908(11) 0.0331(3) Uani 1 1 d . . . . .
F15 F -0.04759(9) 0.77780(10) 0.23301(10) 0.0227(2) Uani 1 1 d . . . . .
F16 F 0.17088(10) 0.74724(11) 0.41868(10) 0.0260(3) Uani 1 1 d . . . . .
F21 F -0.57937(10) 0.41416(12) 0.27817(11) 0.0320(3) Uani 1 1 d . . . . .
F22 F -0.45808(12) 0.21360(10) 0.40117(10) 0.0294(3) Uani 1 1 d . . . . .
F23 F -0.27389(10) 0.33488(11) 0.34027(11) 0.0287(3) Uani 1 1 d . . . . .
F24 F -0.39454(10) 0.53225(10) 0.22069(10) 0.0248(2) Uani 1 1 d . . . . .
F25 F -0.38557(12) 0.35081(12) 0.17660(10) 0.0317(3) Uani 1 1 d . . . . .
F26 F -0.46921(10) 0.39745(11) 0.44085(10) 0.0241(2) Uani 1 1 d . . . . .
Sb1 Sb 0.06451(2) 0.76505(2) 0.32298(2) 0.01419(4) Uani 1 1 d . . . . .
Sb2 Sb -0.42672(2) 0.37196(2) 0.30968(2) 0.01446(4) Uani 1 1 d . . . . .
S1 S -0.35852(4) 0.95176(4) -0.03447(4) 0.02086(10) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.404(2) . ?
C1 N2 1.408(2) . ?
C1 S1 1.6053(18) . ?
C2 N3 1.299(2) . ?
C2 N1 1.364(2) . ?
C2 C3 1.505(2) . ?
C3 N4 1.308(2) . ?
C3 N2 1.351(2) . ?
C4 N3 1.482(2) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 N3 1.479(2) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 N4 1.477(2) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 N4 1.481(2) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C11 C12 1.394(2) . ?
C11 C16 1.395(3) . ?
C11 N1 1.460(2) . ?
C12 C13 1.392(2) . ?
C12 C17 1.501(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.95 . ?
C14 C15 1.387(3) . ?
C14 C18 1.505(3) . ?
C15 C16 1.392(3) . ?
C15 H15 0.95 . ?
C16 C19 1.504(3) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C21 C26 1.392(2) . ?
C21 C22 1.395(2) . ?
C21 N2 1.460(2) . ?
C22 C23 1.392(2) . ?
C22 C27 1.500(2) . ?
C23 C24 1.395(3) . ?
C23 H23 0.95 . ?
C24 C25 1.391(3) . ?
C24 C28 1.506(3) . ?
C25 C26 1.391(3) . ?
C25 H25 0.95 . ?
C26 C29 1.508(2) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 N30 1.132(3) . ?
C30 C31 1.458(3) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
F11 Sb1 1.8654(12) . ?
F12 Sb1 1.8837(11) . ?
F13 Sb1 1.8780(12) . ?
F14 Sb1 1.8668(12) . ?
F15 Sb1 1.8904(10) . ?
F16 Sb1 1.8702(11) . ?
F21 Sb2 1.8740(12) . ?
F22 Sb2 1.8663(11) . ?
F23 Sb2 1.8725(12) . ?
F24 Sb2 1.8874(11) . ?
F25 Sb2 1.8717(11) . ?
F26 Sb2 1.8802(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 106.24(14) . . ?
N1 C1 S1 126.57(13) . . ?
N2 C1 S1 127.19(14) . . ?
N3 C2 N1 125.77(15) . . ?
N3 C2 C3 128.55(15) . . ?
N1 C2 C3 105.61(14) . . ?
N4 C3 N2 125.29(16) . . ?
N4 C3 C2 128.67(15) . . ?
N2 C3 C2 106.02(14) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C11 C16 123.30(16) . . ?
C12 C11 N1 117.05(15) . . ?
C16 C11 N1 119.52(16) . . ?
C13 C12 C11 117.04(17) . . ?
C13 C12 C17 120.48(17) . . ?
C11 C12 C17 122.45(16) . . ?
C14 C13 C12 121.81(18) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 118.87(17) . . ?
C15 C14 C18 120.84(19) . . ?
C13 C14 C18 120.23(19) . . ?
C14 C15 C16 121.91(18) . . ?
C14 C15 H15 119 . . ?
C16 C15 H15 119 . . ?
C15 C16 C11 116.96(17) . . ?
C15 C16 C19 120.46(17) . . ?
C11 C16 C19 122.56(16) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 123.71(16) . . ?
C26 C21 N2 118.81(15) . . ?
C22 C21 N2 117.43(15) . . ?
C23 C22 C21 116.83(16) . . ?
C23 C22 C27 120.69(16) . . ?
C21 C22 C27 122.47(16) . . ?
C22 C23 C24 121.62(16) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 118.90(17) . . ?
C25 C24 C28 121.06(18) . . ?
C23 C24 C28 120.01(17) . . ?
C24 C25 C26 121.79(17) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 116.89(16) . . ?
C25 C26 C29 121.29(17) . . ?
C21 C26 C29 121.78(17) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N30 C30 C31 179.6(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 N1 C1 110.78(14) . . ?
C2 N1 C11 127.11(14) . . ?
C1 N1 C11 118.31(14) . . ?
C3 N2 C1 110.97(14) . . ?
C3 N2 C21 124.98(14) . . ?
C1 N2 C21 120.71(14) . . ?
C2 N3 C5 124.65(15) . . ?
C2 N3 C4 122.35(14) . . ?
C5 N3 C4 112.76(14) . . ?
C3 N4 C6 124.08(15) . . ?
C3 N4 C7 122.56(14) . . ?
C6 N4 C7 112.99(13) . . ?
F11 Sb1 F14 91.47(6) . . ?
F11 Sb1 F16 91.77(5) . . ?
F14 Sb1 F16 92.12(5) . . ?
F11 Sb1 F13 178.11(5) . . ?
F14 Sb1 F13 89.15(6) . . ?
F16 Sb1 F13 89.99(5) . . ?
F11 Sb1 F12 90.79(5) . . ?
F14 Sb1 F12 177.20(5) . . ?
F16 Sb1 F12 89.47(5) . . ?
F13 Sb1 F12 88.54(5) . . ?
F11 Sb1 F15 88.13(5) . . ?
F14 Sb1 F15 90.77(5) . . ?
F16 Sb1 F15 177.12(5) . . ?
F13 Sb1 F15 90.08(5) . . ?
F12 Sb1 F15 87.65(5) . . ?
F22 Sb2 F25 91.03(5) . . ?
F22 Sb2 F23 91.51(6) . . ?
F25 Sb2 F23 90.62(6) . . ?
F22 Sb2 F21 90.20(6) . . ?
F25 Sb2 F21 90.15(6) . . ?
F23 Sb2 F21 178.11(6) . . ?
F22 Sb2 F26 90.31(5) . . ?
F25 Sb2 F26 178.49(6) . . ?
F23 Sb2 F26 90.06(5) . . ?
F21 Sb2 F26 89.13(6) . . ?
F22 Sb2 F24 178.52(5) . . ?
F25 Sb2 F24 90.36(5) . . ?
F23 Sb2 F24 87.93(5) . . ?
F21 Sb2 F24 90.34(6) . . ?
F26 Sb2 F24 88.32(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C2 C3 N4 -10.7(3) . . . . ?
N1 C2 C3 N4 172.08(16) . . . . ?
N3 C2 C3 N2 170.95(16) . . . . ?
N1 C2 C3 N2 -6.23(17) . . . . ?
C16 C11 C12 C13 -2.3(3) . . . . ?
N1 C11 C12 C13 -178.21(15) . . . . ?
C16 C11 C12 C17 175.73(18) . . . . ?
N1 C11 C12 C17 -0.1(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C17 C12 C13 C14 -177.61(18) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C12 C13 C14 C18 176.80(17) . . . . ?
C13 C14 C15 C16 1.8(3) . . . . ?
C18 C14 C15 C16 -175.26(18) . . . . ?
C14 C15 C16 C11 -3.4(3) . . . . ?
C14 C15 C16 C19 175.08(18) . . . . ?
C12 C11 C16 C15 3.8(3) . . . . ?
N1 C11 C16 C15 179.52(15) . . . . ?
C12 C11 C16 C19 -174.71(18) . . . . ?
N1 C11 C16 C19 1.1(3) . . . . ?
C26 C21 C22 C23 -4.4(3) . . . . ?
N2 C21 C22 C23 173.26(14) . . . . ?
C26 C21 C22 C27 176.60(16) . . . . ?
N2 C21 C22 C27 -5.8(2) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C27 C22 C23 C24 179.36(16) . . . . ?
C22 C23 C24 C25 3.9(3) . . . . ?
C22 C23 C24 C28 -174.14(16) . . . . ?
C23 C24 C25 C26 -4.3(3) . . . . ?
C28 C24 C25 C26 173.67(17) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C24 C25 C26 C29 -177.00(17) . . . . ?
C22 C21 C26 C25 4.0(3) . . . . ?
N2 C21 C26 C25 -173.64(15) . . . . ?
C22 C21 C26 C29 -178.52(17) . . . . ?
N2 C21 C26 C29 3.9(2) . . . . ?
N3 C2 N1 C1 -172.62(16) . . . . ?
C3 C2 N1 C1 4.67(18) . . . . ?
N3 C2 N1 C11 -15.2(3) . . . . ?
C3 C2 N1 C11 162.05(15) . . . . ?
N2 C1 N1 C2 -1.48(18) . . . . ?
S1 C1 N1 C2 178.74(13) . . . . ?
N2 C1 N1 C11 -161.09(14) . . . . ?
S1 C1 N1 C11 19.1(2) . . . . ?
C12 C11 N1 C2 -75.9(2) . . . . ?
C16 C11 N1 C2 108.1(2) . . . . ?
C12 C11 N1 C1 80.0(2) . . . . ?
C16 C11 N1 C1 -96.0(2) . . . . ?
N4 C3 N2 C1 -172.85(15) . . . . ?
C2 C3 N2 C1 5.53(18) . . . . ?
N4 C3 N2 C21 -13.5(3) . . . . ?
C2 C3 N2 C21 164.87(15) . . . . ?
N1 C1 N2 C3 -2.81(18) . . . . ?
S1 C1 N2 C3 176.96(13) . . . . ?
N1 C1 N2 C21 -163.17(14) . . . . ?
S1 C1 N2 C21 16.6(2) . . . . ?
C26 C21 N2 C3 109.41(19) . . . . ?
C22 C21 N2 C3 -68.3(2) . . . . ?
C26 C21 N2 C1 -93.11(19) . . . . ?
C22 C21 N2 C1 89.14(19) . . . . ?
N1 C2 N3 C5 152.53(17) . . . . ?
C3 C2 N3 C5 -24.1(3) . . . . ?
N1 C2 N3 C4 -21.3(3) . . . . ?
C3 C2 N3 C4 162.03(16) . . . . ?
N2 C3 N4 C6 147.89(17) . . . . ?
C2 C3 N4 C6 -30.1(3) . . . . ?
N2 C3 N4 C7 -24.7(3) . . . . ?
C2 C3 N4 C7 157.29(16) . . . . ?


