# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1848046'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-10-13 downloaded from the CCDC.
;

_audit_creation_date             2017-03-02T16:24:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C30 H30 N4 S2'
_chemical_formula_moiety         'C30 H30 N4 S2'
_chemical_formula_weight         510.7

#----------------------------------------------------------------------------#
#                   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                   4.8961(4)
_cell_length_b                   8.3384(7)
_cell_length_c                   16.1441(14)
_cell_angle_alpha                91.827(3)
_cell_angle_beta                 90.314(3)
_cell_angle_gamma                99.320(3)
_cell_volume                     650.02(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2091
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.33
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             270

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

_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_T_max  0.986

#------------------------------- Remark -------------------------------------#
# SADABS output:                                                             #
# Estimated minimum and maximum transmission:  0.6336  0.7456                #
# The ratio of these values is more reliable than their absolute values!     #
#----------------------------------------------------------------------------#

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

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.138034
_diffrn_orient_matrix_ub_12      0.001777
_diffrn_orient_matrix_ub_13      0.04531
_diffrn_orient_matrix_ub_21      0.125793
_diffrn_orient_matrix_ub_22      0.091344
_diffrn_orient_matrix_ub_23      0.028943
_diffrn_orient_matrix_ub_31      -0.089259
_diffrn_orient_matrix_ub_32      0.080244
_diffrn_orient_matrix_ub_33      -0.030831
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_number            6582
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.477
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_coverage         0
_reflns_number_total             2965
_reflns_number_gt                2191
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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)+(0.0307P)²+0.3265P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2965
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.06

#----------------------------------------------------------------------------#
#                   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'
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 0.9560(4) -0.1681(2) 0.52157(11) 0.0171(4) Uani 1 1 d . . . . .
H1 H 0.9264 -0.277 0.5351 0.021 Uiso 1 1 calc R U . . .
C2 C 1.1597(4) -0.0555(2) 0.56031(11) 0.0164(4) Uani 1 1 d . . . . .
C3 C 1.2016(4) 0.1089(2) 0.53860(11) 0.0168(4) Uani 1 1 d . . . . .
C4 C 1.4337(4) 0.1989(2) 0.58966(11) 0.0171(4) Uani 1 1 d . . . . .
C5 C 1.5254(4) 0.0800(2) 0.64365(11) 0.0175(4) Uani 1 1 d . . . . .
C6 C 1.7282(4) 0.0742(2) 0.70616(12) 0.0191(4) Uani 1 1 d . . . . .
H6 H 1.8541 0.1637 0.7252 0.023 Uiso 1 1 calc R U . . .
C7 C 1.7153(4) -0.0789(2) 0.73475(12) 0.0197(4) Uani 1 1 d . . . . .
C8 C 1.3635(4) -0.0678(2) 0.62575(11) 0.0166(4) Uani 1 1 d . . . . .
C9 C 1.7299(4) 0.4264(2) 0.62872(13) 0.0252(5) Uani 1 1 d . . . . .
C10 C 1.8733(4) -0.1361(3) 0.80478(12) 0.0220(4) Uani 1 1 d . . . . .
H10A H 2.0407 -0.0584 0.8155 0.026 Uiso 1 1 calc R U . . .
H10B H 1.9276 -0.2394 0.7885 0.026 Uiso 1 1 calc R U . . .
C11 C 1.7062(4) -0.1567(3) 0.88418(12) 0.0254(5) Uani 1 1 d . . . . .
H11A H 1.6638 -0.0517 0.9026 0.03 Uiso 1 1 calc R U . . .
H11B H 1.5323 -0.2279 0.8723 0.03 Uiso 1 1 calc R U . . .
C12 C 1.8556(4) -0.2268(3) 0.95381(12) 0.0248(5) Uani 1 1 d . . . . .
H12A H 1.9074 -0.3288 0.9342 0.03 Uiso 1 1 calc R U . . .
H12B H 2.0245 -0.1525 0.9677 0.03 Uiso 1 1 calc R U . . .
C13 C 1.6843(4) -0.2565(3) 1.03168(12) 0.0272(5) Uani 1 1 d . . . . .
H13A H 1.6427 -0.1533 1.0532 0.033 Uiso 1 1 calc R U . . .
H13B H 1.51 -0.3249 1.017 0.033 Uiso 1 1 calc R U . . .
C14 C 1.8241(5) -0.3364(3) 1.09959(13) 0.0305(5) Uani 1 1 d . . . . .
H14A H 1.9957 -0.2665 1.1156 0.037 Uiso 1 1 calc R U . . .
H14B H 1.8704 -0.4382 1.0778 0.037 Uiso 1 1 calc R U . . .
C15 C 1.6474(5) -0.3697(3) 1.17603(14) 0.0384(6) Uani 1 1 d . . . . .
H15A H 1.6086 -0.2689 1.1997 0.058 Uiso 1 1 calc R U . . .
H15B H 1.7451 -0.4228 1.2159 0.058 Uiso 1 1 calc R U . . .
H15C H 1.4768 -0.4386 1.1608 0.058 Uiso 1 1 calc R U . . .
N1 N 1.5180(3) 0.35276(19) 0.58105(10) 0.0219(4) Uani 1 1 d . . . . .
N2 N 1.9090(4) 0.5028(2) 0.66580(13) 0.0386(5) Uani 1 1 d . . . . .
S1 S 1.45683(10) -0.21645(6) 0.68402(3) 0.01927(14) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(3) . ?
C1 C3 1.389(2) 2_756 ?
C1 H1 0.93 . ?
C2 C3 1.409(3) . ?
C2 C8 1.466(2) . ?
C3 C1 1.389(2) 2_756 ?
C3 C4 1.486(3) . ?
C4 N1 1.294(2) . ?
C4 C5 1.463(2) . ?
C5 C8 1.374(3) . ?
C5 C6 1.419(3) . ?
C6 C7 1.363(3) . ?
C6 H6 0.93 . ?
C7 C10 1.500(2) . ?
C7 S1 1.746(2) . ?
C8 S1 1.6983(18) . ?
C9 N2 1.150(3) . ?
C9 N1 1.342(3) . ?
C10 C11 1.524(3) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C12 1.520(3) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 C13 1.520(3) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C14 1.516(3) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 C15 1.518(3) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 116.21(17) . 2_756 ?
C2 C1 H1 121.9 . . ?
C3 C1 H1 121.9 2_756 . ?
C1 C2 C3 120.93(17) . . ?
C1 C2 C8 133.04(17) . . ?
C3 C2 C8 106.03(16) . . ?
C1 C3 C2 122.86(17) 2_756 . ?
C1 C3 C4 128.48(17) 2_756 . ?
C2 C3 C4 108.66(16) . . ?
N1 C4 C5 132.40(18) . . ?
N1 C4 C3 121.32(17) . . ?
C5 C4 C3 106.28(16) . . ?
C8 C5 C6 113.66(17) . . ?
C8 C5 C4 107.55(16) . . ?
C6 C5 C4 138.79(18) . . ?
C7 C6 C5 111.49(17) . . ?
C7 C6 H6 124.3 . . ?
C5 C6 H6 124.3 . . ?
C6 C7 C10 129.09(18) . . ?
C6 C7 S1 111.70(14) . . ?
C10 C7 S1 119.04(15) . . ?
C5 C8 C2 111.48(16) . . ?
C5 C8 S1 111.51(14) . . ?
C2 C8 S1 137.00(15) . . ?
N2 C9 N1 173.5(2) . . ?
C7 C10 C11 112.69(16) . . ?
C7 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C7 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 113.28(17) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 113.66(17) . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 114.13(17) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 113.55(19) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 N1 C9 118.28(17) . . ?
C8 S1 C7 91.64(9) . . ?

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
C3 C1 C2 C3 -0.3(3) 2_756 . . . ?
C3 C1 C2 C8 179.45(19) 2_756 . . . ?
C1 C2 C3 C1 0.3(3) . . . 2_756 ?
C8 C2 C3 C1 -179.50(17) . . . 2_756 ?
C1 C2 C3 C4 -179.51(17) . . . . ?
C8 C2 C3 C4 0.7(2) . . . . ?
C1 C3 C4 N1 -0.9(3) 2_756 . . . ?
C2 C3 C4 N1 178.91(17) . . . . ?
C1 C3 C4 C5 179.51(19) 2_756 . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
N1 C4 C5 C8 -179.1(2) . . . . ?
C3 C4 C5 C8 0.4(2) . . . . ?
N1 C4 C5 C6 0.0(4) . . . . ?
C3 C4 C5 C6 179.6(2) . . . . ?
C8 C5 C6 C7 -0.2(2) . . . . ?
C4 C5 C6 C7 -179.3(2) . . . . ?
C5 C6 C7 C10 -174.39(19) . . . . ?
C5 C6 C7 S1 0.7(2) . . . . ?
C6 C5 C8 C2 -179.39(16) . . . . ?
C4 C5 C8 C2 0.0(2) . . . . ?
C6 C5 C8 S1 -0.5(2) . . . . ?
C4 C5 C8 S1 178.92(13) . . . . ?
C1 C2 C8 C5 179.8(2) . . . . ?
C3 C2 C8 C5 -0.5(2) . . . . ?
C1 C2 C8 S1 1.3(4) . . . . ?
C3 C2 C8 S1 -178.98(17) . . . . ?
C6 C7 C10 C11 99.4(2) . . . . ?
S1 C7 C10 C11 -75.4(2) . . . . ?
C7 C10 C11 C12 175.68(18) . . . . ?
C10 C11 C12 C13 -176.79(18) . . . . ?
C11 C12 C13 C14 176.30(19) . . . . ?
C12 C13 C14 C15 -178.35(19) . . . . ?
C5 C4 N1 C9 0.0(3) . . . . ?
C3 C4 N1 C9 -179.55(19) . . . . ?
C5 C8 S1 C7 0.74(15) . . . . ?
C2 C8 S1 C7 179.3(2) . . . . ?
C6 C7 S1 C8 -0.85(16) . . . . ?
C10 C7 S1 C8 174.81(16) . . . . ?



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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1848047'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-10-13 downloaded from the CCDC.
;

_audit_creation_date             2017-01-19T17:05:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C30 H30 N4 S2'
_chemical_formula_weight         510.7

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

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

_cell_length_a                   7.0293(11)
_cell_length_b                   10.0818(13)
_cell_length_c                   18.972(3)
_cell_angle_alpha                81.078(5)
_cell_angle_beta                 85.447(6)
_cell_angle_gamma                80.052(5)
_cell_volume                     1306.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6801
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.45
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01

_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544

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

_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.998

#------------------------------- Remark -------------------------------------#
# SADABS output:                                                             #
# Estimated minimum and maximum transmission:  0.5051  0.7456             #
# The ratio of these values is more reliable than their absolute values!     #
#----------------------------------------------------------------------------#


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

_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      0.124655
_diffrn_orient_matrix_ub_12      0.002027
_diffrn_orient_matrix_ub_13      -0.029161
_diffrn_orient_matrix_ub_21      0.069828
_diffrn_orient_matrix_ub_22      -0.005183
_diffrn_orient_matrix_ub_23      0.044511
_diffrn_orient_matrix_ub_31      0.022525
_diffrn_orient_matrix_ub_32      -0.101611
_diffrn_orient_matrix_ub_33      0.004854
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1233
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_number            27333
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             5978
_reflns_number_gt                4187
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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)+(0.0744P)²+0.5914P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.034(5)
_refine_ls_number_reflns         5978
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1698
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.14

#----------------------------------------------------------------------------#
#                   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'
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
S1 S 0.83912(9) -0.37081(6) 0.44561(3) 0.01813(18) Uani 1 1 d . . . . .
S2 S 0.53798(10) -0.01713(7) 0.73167(3) 0.01982(19) Uani 1 1 d . . . . .
N1 N 0.9011(3) 0.0964(2) 0.31474(12) 0.0194(5) Uani 1 1 d . . . . .
C29 C 0.9480(4) 0.0616(3) 0.24920(15) 0.0214(6) Uani 1 1 d . . . . .
C5 C 0.8699(4) 0.0006(3) 0.36654(13) 0.0160(5) Uani 1 1 d . . . . .
C6 C 0.8031(3) 0.0301(3) 0.43922(13) 0.0154(5) Uani 1 1 d . . . . .
C18 C 1.0928(4) -0.5005(3) 0.25860(15) 0.0233(6) Uani 1 1 d . . . . .
H18A H 1.0186 -0.441 0.2202 0.028 Uiso 1 1 calc R U . . .
H18B H 1.2071 -0.4593 0.2651 0.028 Uiso 1 1 calc R U . . .
C2 C 0.9415(4) -0.2463(3) 0.32267(14) 0.0174(5) Uani 1 1 d . . . . .
H2 H 0.9859 -0.2271 0.2741 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6752(3) 0.0266(2) 0.58035(13) 0.0145(5) Uani 1 1 d . . . . .
C10 C 0.7029(4) 0.1495(3) 0.53669(13) 0.0153(5) Uani 1 1 d . . . . .
C7 C 0.7754(3) -0.0934(3) 0.48276(13) 0.0150(5) Uani 1 1 d . . . . .
C20 C 1.3023(5) -0.6396(3) 0.17085(16) 0.0343(8) Uani 1 1 d . . . . .
H20A H 1.3218 -0.7305 0.1553 0.041 Uiso 1 1 calc R U . . .
H20B H 1.2437 -0.5727 0.1315 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6495(4) 0.2624(3) 0.57902(14) 0.0159(5) Uani 1 1 d . . . . .
C13 C 0.5896(4) 0.2018(3) 0.65108(13) 0.0161(5) Uani 1 1 d . . . . .
C15 C 0.5189(4) 0.2436(3) 0.71716(14) 0.0182(5) Uani 1 1 d . . . . .
H15 H 0.4989 0.3353 0.726 0.022 Uiso 1 1 calc R U . . .
C23 C 0.4095(4) 0.1329(3) 0.84345(15) 0.0260(6) Uani 1 1 d . . . . .
H23A H 0.3195 0.0662 0.8546 0.031 Uiso 1 1 calc R U . . .
H23B H 0.3355 0.2236 0.8497 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8270(4) -0.1994(3) 0.43651(14) 0.0163(5) Uani 1 1 d . . . . .
C14 C 0.6075(4) 0.0636(3) 0.65103(13) 0.0162(5) Uani 1 1 d . . . . .
C16 C 0.4823(4) 0.1355(3) 0.76725(14) 0.0207(6) Uani 1 1 d . . . . .
C8 C 0.7101(3) -0.0974(3) 0.55408(13) 0.0158(5) Uani 1 1 d . . . . .
H8 H 0.6905 -0.18 0.5832 0.019 Uiso 1 1 calc R U . . .
C25 C 0.6890(5) 0.2082(3) 0.89645(16) 0.0285(7) Uani 1 1 d . . . . .
H25A H 0.6012 0.2919 0.9065 0.034 Uiso 1 1 calc R U . . .
H25B H 0.7512 0.2278 0.8481 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6011(4) 0.4875(3) 0.59046(14) 0.0204(6) Uani 1 1 d . . . . .
C19 C 1.1605(5) -0.6398(3) 0.23599(17) 0.0306(7) Uani 1 1 d . . . . .
H19A H 1.0461 -0.677 0.2254 0.037 Uiso 1 1 calc R U . . .
H19B H 1.2227 -0.7015 0.2765 0.037 Uiso 1 1 calc R U . . .
N3 N 0.6568(3) 0.3870(2) 0.55101(12) 0.0183(5) Uani 1 1 d . . . . .
C17 C 0.9664(4) -0.5073(3) 0.32785(15) 0.0225(6) Uani 1 1 d . . . . .
H17A H 0.8428 -0.5349 0.3191 0.027 Uiso 1 1 calc R U . . .
H17B H 1.0324 -0.5779 0.3641 0.027 Uiso 1 1 calc R U . . .
C28 C 1.1094(5) 0.2555(4) 1.00810(19) 0.0441(9) Uani 1 1 d . . . . .
H28A H 1.0513 0.2346 1.0564 0.066 Uiso 1 1 calc R U . . .
H28B H 1.1778 0.333 1.0061 0.066 Uiso 1 1 calc R U . . .
H28C H 1.2009 0.1762 0.9962 0.066 Uiso 1 1 calc R U . . .
C21 C 1.4980(5) -0.6060(4) 0.18300(19) 0.0418(9) Uani 1 1 d . . . . .
H21A H 1.5543 -0.6697 0.224 0.05 Uiso 1 1 calc R U . . .
H21B H 1.48 -0.5128 0.1957 0.05 Uiso 1 1 calc R U . . .
N2 N 0.9864(4) 0.0431(3) 0.19116(14) 0.0337(6) Uani 1 1 d . . . . .
C24 C 0.5700(4) 0.0961(3) 0.89664(15) 0.0272(6) Uani 1 1 d . . . . .
H24A H 0.511 0.0745 0.9453 0.033 Uiso 1 1 calc R U . . .
H24B H 0.6572 0.0132 0.8851 0.033 Uiso 1 1 calc R U . . .
C27 C 0.9517(5) 0.2909(3) 0.95493(17) 0.0342(7) Uani 1 1 d . . . . .
H27A H 1.0102 0.3197 0.907 0.041 Uiso 1 1 calc R U . . .
H27B H 0.8575 0.369 0.9685 0.041 Uiso 1 1 calc R U . . .
C1 C 0.9239(4) -0.3739(3) 0.35684(14) 0.0184(5) Uani 1 1 d . . . . .
C11 C 0.7657(4) 0.1530(3) 0.46516(13) 0.0163(5) Uani 1 1 d . . . . .
H11 H 0.7821 0.2358 0.4356 0.02 Uiso 1 1 calc R U . . .
C3 C 0.8852(4) -0.1463(3) 0.36877(14) 0.0165(5) Uani 1 1 d . . . . .
C26 C 0.8448(5) 0.1740(3) 0.95070(16) 0.0313(7) Uani 1 1 d . . . . .
H26A H 0.7843 0.1463 0.9984 0.038 Uiso 1 1 calc R U . . .
H26B H 0.9395 0.0954 0.9381 0.038 Uiso 1 1 calc R U . . .
N4 N 0.5565(4) 0.5842(2) 0.61773(14) 0.0301(6) Uani 1 1 d . . . . .
C22 C 1.6403(7) -0.6144(5) 0.1179(3) 0.0696(14) Uani 1 1 d . . . . .
H22A H 1.67 -0.7087 0.1082 0.104 Uiso 1 1 calc R U . . .
H22B H 1.7596 -0.5841 0.1275 0.104 Uiso 1 1 calc R U . . .
H22C H 1.5824 -0.5559 0.0763 0.104 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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
S1 C4 1.698(3) . ?
S1 C1 1.744(3) . ?
S2 C14 1.695(3) . ?
S2 C16 1.746(3) . ?
N1 C5 1.301(3) . ?
N1 C29 1.345(3) . ?
C29 N2 1.149(4) . ?
C5 C3 1.461(4) . ?
C5 C6 1.479(4) . ?
C6 C11 1.379(3) . ?
C6 C7 1.418(3) . ?
C18 C19 1.518(4) . ?
C18 C17 1.526(4) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C2 C1 1.369(4) . ?
C2 C3 1.421(4) . ?
C2 H2 0.95 . ?
C9 C8 1.393(3) . ?
C9 C10 1.414(3) . ?
C9 C14 1.468(4) . ?
C10 C11 1.391(3) . ?
C10 C12 1.473(4) . ?
C7 C8 1.391(3) . ?
C7 C4 1.466(3) . ?
C20 C21 1.515(5) . ?
C20 C19 1.525(4) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C12 N3 1.293(3) . ?
C12 C13 1.469(3) . ?
C13 C14 1.377(4) . ?
C13 C15 1.411(4) . ?
C15 C16 1.377(4) . ?
C15 H15 0.95 . ?
C23 C16 1.493(4) . ?
C23 C24 1.533(4) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C4 C3 1.373(4) . ?
C8 H8 0.95 . ?
C25 C24 1.518(4) . ?
C25 C26 1.522(4) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C30 N4 1.159(4) . ?
C30 N3 1.338(3) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C17 C1 1.505(4) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C28 C27 1.518(5) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C21 C22 1.529(5) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C27 C26 1.518(5) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C11 H11 0.95 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 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
C4 S1 C1 91.61(12) . . ?
C14 S2 C16 92.01(13) . . ?
C5 N1 C29 117.8(2) . . ?
N2 C29 N1 174.3(3) . . ?
N1 C5 C3 131.7(2) . . ?
N1 C5 C6 121.9(2) . . ?
C3 C5 C6 106.5(2) . . ?
C11 C6 C7 121.8(2) . . ?
C11 C6 C5 129.5(2) . . ?
C7 C6 C5 108.7(2) . . ?
C19 C18 C17 112.4(2) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C1 C2 C3 111.6(2) . . ?
C1 C2 H2 124.2 . . ?
C3 C2 H2 124.2 . . ?
C8 C9 C10 121.8(2) . . ?
C8 C9 C14 132.3(2) . . ?
C10 C9 C14 105.9(2) . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 C12 129.3(2) . . ?
C9 C10 C12 108.9(2) . . ?
C8 C7 C6 121.8(2) . . ?
C8 C7 C4 132.5(2) . . ?
C6 C7 C4 105.7(2) . . ?
C21 C20 C19 114.7(3) . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
N3 C12 C13 132.1(2) . . ?
N3 C12 C10 121.4(2) . . ?
C13 C12 C10 106.5(2) . . ?
C14 C13 C15 113.7(2) . . ?
C14 C13 C12 107.4(2) . . ?
C15 C13 C12 138.9(2) . . ?
C16 C15 C13 111.8(2) . . ?
C16 C15 H15 124.1 . . ?
C13 C15 H15 124.1 . . ?
C16 C23 C24 113.7(2) . . ?
C16 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C16 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C3 C4 C7 111.5(2) . . ?
C3 C4 S1 111.92(19) . . ?
C7 C4 S1 136.6(2) . . ?
C13 C14 C9 111.3(2) . . ?
C13 C14 S2 111.50(19) . . ?
C9 C14 S2 137.2(2) . . ?
C15 C16 C23 129.8(3) . . ?
C15 C16 S2 111.0(2) . . ?
C23 C16 S2 119.2(2) . . ?
C7 C8 C9 116.2(2) . . ?
C7 C8 H8 121.9 . . ?
C9 C8 H8 121.9 . . ?
C24 C25 C26 113.9(2) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N4 C30 N3 172.4(3) . . ?
C18 C19 C20 114.2(2) . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C12 N3 C30 119.8(2) . . ?
C1 C17 C18 112.8(2) . . ?
C1 C17 H17A 109 . . ?
C18 C17 H17A 109 . . ?
C1 C17 H17B 109 . . ?
C18 C17 H17B 109 . . ?
H17A C17 H17B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C21 C22 113.3(3) . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C25 C24 C23 113.6(2) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C28 C27 C26 113.5(3) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C2 C1 C17 128.9(2) . . ?
C2 C1 S1 111.6(2) . . ?
C17 C1 S1 119.53(19) . . ?
C6 C11 C10 116.7(2) . . ?
C6 C11 H11 121.7 . . ?
C10 C11 H11 121.7 . . ?
C4 C3 C2 113.3(2) . . ?
C4 C3 C5 107.7(2) . . ?
C2 C3 C5 139.0(2) . . ?
C27 C26 C25 113.7(3) . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
C29 N1 C5 C3 3.5(4) . . . . ?
C29 N1 C5 C6 -175.2(2) . . . . ?
N1 C5 C6 C11 -0.8(4) . . . . ?
C3 C5 C6 C11 -179.9(3) . . . . ?
N1 C5 C6 C7 177.8(2) . . . . ?
C3 C5 C6 C7 -1.2(3) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C14 C9 C10 C11 -179.5(2) . . . . ?
C8 C9 C10 C12 178.6(2) . . . . ?
C14 C9 C10 C12 -1.1(3) . . . . ?
C11 C6 C7 C8 -0.4(4) . . . . ?
C5 C6 C7 C8 -179.2(2) . . . . ?
C11 C6 C7 C4 179.2(2) . . . . ?
C5 C6 C7 C4 0.4(3) . . . . ?
C11 C10 C12 N3 0.0(4) . . . . ?
C9 C10 C12 N3 -178.2(2) . . . . ?
C11 C10 C12 C13 178.7(2) . . . . ?
C9 C10 C12 C13 0.6(3) . . . . ?
N3 C12 C13 C14 178.8(3) . . . . ?
C10 C12 C13 C14 0.3(3) . . . . ?
N3 C12 C13 C15 0.2(5) . . . . ?
C10 C12 C13 C15 -178.4(3) . . . . ?
C14 C13 C15 C16 -0.3(3) . . . . ?
C12 C13 C15 C16 178.3(3) . . . . ?
C8 C7 C4 C3 -179.9(3) . . . . ?
C6 C7 C4 C3 0.6(3) . . . . ?
C8 C7 C4 S1 -1.9(5) . . . . ?
C6 C7 C4 S1 178.6(2) . . . . ?
C1 S1 C4 C3 -0.1(2) . . . . ?
C1 S1 C4 C7 -178.0(3) . . . . ?
C15 C13 C14 C9 178.0(2) . . . . ?
C12 C13 C14 C9 -1.0(3) . . . . ?
C15 C13 C14 S2 0.0(3) . . . . ?
C12 C13 C14 S2 -178.98(17) . . . . ?
C8 C9 C14 C13 -178.3(3) . . . . ?
C10 C9 C14 C13 1.3(3) . . . . ?
C8 C9 C14 S2 -1.1(5) . . . . ?
C10 C9 C14 S2 178.6(2) . . . . ?
C16 S2 C14 C13 0.2(2) . . . . ?
C16 S2 C14 C9 -177.1(3) . . . . ?
C13 C15 C16 C23 179.1(3) . . . . ?
C13 C15 C16 S2 0.4(3) . . . . ?
C24 C23 C16 C15 -96.8(4) . . . . ?
C24 C23 C16 S2 81.9(3) . . . . ?
C14 S2 C16 C15 -0.3(2) . . . . ?
C14 S2 C16 C23 -179.2(2) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C4 C7 C8 C9 -179.9(3) . . . . ?
C10 C9 C8 C7 0.6(4) . . . . ?
C14 C9 C8 C7 -179.8(2) . . . . ?
C17 C18 C19 C20 -174.6(3) . . . . ?
C21 C20 C19 C18 67.5(4) . . . . ?
C13 C12 N3 C30 -0.6(4) . . . . ?
C10 C12 N3 C30 177.8(2) . . . . ?
C19 C18 C17 C1 171.1(2) . . . . ?
C19 C20 C21 C22 176.8(3) . . . . ?
C26 C25 C24 C23 178.3(2) . . . . ?
C16 C23 C24 C25 72.2(3) . . . . ?
C3 C2 C1 C17 179.6(3) . . . . ?
C3 C2 C1 S1 -0.2(3) . . . . ?
C18 C17 C1 C2 17.3(4) . . . . ?
C18 C17 C1 S1 -163.0(2) . . . . ?
C4 S1 C1 C2 0.2(2) . . . . ?
C4 S1 C1 C17 -179.6(2) . . . . ?
C7 C6 C11 C10 1.2(4) . . . . ?
C5 C6 C11 C10 179.7(2) . . . . ?
C9 C10 C11 C6 -1.1(4) . . . . ?
C12 C10 C11 C6 -179.1(2) . . . . ?
C7 C4 C3 C2 178.4(2) . . . . ?
S1 C4 C3 C2 0.0(3) . . . . ?
C7 C4 C3 C5 -1.4(3) . . . . ?
S1 C4 C3 C5 -179.89(17) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C5 179.9(3) . . . . ?
N1 C5 C3 C4 -177.3(3) . . . . ?
C6 C5 C3 C4 1.6(3) . . . . ?
N1 C5 C3 C2 2.9(5) . . . . ?
C6 C5 C3 C2 -178.2(3) . . . . ?
C28 C27 C26 C25 -178.9(3) . . . . ?
C24 C25 C26 C27 -174.9(3) . . . . ?



# END of CIF
