# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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. 
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data_13jana
_database_code_depnum_ccdc_archive 'CCDC 1480047'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;
_audit_creation_date             2016-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H15 N3 O7 S)'
_chemical_formula_sum            'C54 H30 N6 O14 S2'
_chemical_formula_weight         1050.96
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.418(11)
_cell_length_b                   7.5014(18)
_cell_length_c                   14.333(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.777(8)
_cell_angle_gamma                90
_cell_volume                     4492.4(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2210
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.571100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0563 before and 0.0380 after correction.
The Ratio of minimum to maximum transmission is 0.5711.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13475
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3357
_reflns_number_total             5177
_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       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0819P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C19(H19), C11(H11), C18(H18), C27(H27), C24(H24), C9(H9), C3(H3A),
 C12(H12), C25(H25), C26(H26), C8(H8), C2(H2), C5(H5), C6(H6)
;
_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
S1 S 0.68884(2) 0.65095(9) 0.34588(5) 0.0229(2) Uani 1 1 d . . . . .
O6 O 0.47205(4) 0.3139(2) 0.28914(11) 0.0213(4) Uani 1 1 d . . . . .
O5 O 0.66522(4) 0.7579(2) 0.39446(12) 0.0224(4) Uani 1 1 d . . . . .
O3 O 0.67106(4) 0.5784(2) 0.25593(12) 0.0280(4) Uani 1 1 d . . . . .
O7 O 0.43109(4) 0.0054(2) 0.57310(12) 0.0288(5) Uani 1 1 d . . . . .
O4 O 0.71380(4) 0.7756(2) 0.34988(13) 0.0305(5) Uani 1 1 d . . . . .
O2 O 0.75058(5) 0.0900(3) 0.70420(14) 0.0385(5) Uani 1 1 d . . . . .
N2 N 0.56329(5) 0.3747(3) 0.57976(14) 0.0197(5) Uani 1 1 d . . . . .
N3 N 0.53262(5) 0.3789(3) 0.42499(14) 0.0189(5) Uani 1 1 d . . . . .
H3 H 0.5269 0.3984 0.3621 0.023 Uiso 1 1 calc R . . . .
O1 O 0.70948(6) -0.0630(3) 0.62360(17) 0.0532(7) Uani 1 1 d . . . . .
N1 N 0.72661(6) 0.0702(3) 0.63625(17) 0.0313(6) Uani 1 1 d . . . . .
C15 C 0.51419(6) 0.3018(3) 0.47835(16) 0.0179(5) Uani 1 1 d . . . . .
C13 C 0.56173(6) 0.4198(3) 0.48913(16) 0.0181(5) Uani 1 1 d . . . . .
C20 C 0.46228(6) 0.2421(3) 0.35279(16) 0.0178(5) Uani 1 1 d . . . . .
C23 C 0.43001(6) 0.1607(3) 0.33295(17) 0.0182(5) Uani 1 1 d . . . . .
C10 C 0.58816(6) 0.5052(3) 0.46040(17) 0.0196(5) Uani 1 1 d . . . . .
C14 C 0.53417(6) 0.2987(3) 0.57478(17) 0.0183(5) Uani 1 1 d . . . . .
C19 C 0.52312(6) 0.2197(3) 0.64793(17) 0.0209(5) Uani 1 1 d . . . . .
H19 H 0.5363 0.2156 0.7128 0.025 Uiso 1 1 calc R . . . .
C22 C 0.41916(6) 0.0862(3) 0.40797(17) 0.0195(5) Uani 1 1 d . . . . .
C21 C 0.44016(6) 0.0779(3) 0.50890(17) 0.0207(6) Uani 1 1 d . . . . .
C11 C 0.58584(6) 0.5572(3) 0.36502(17) 0.0204(5) Uani 1 1 d . . . . .
H11 H 0.5665 0.5368 0.3159 0.024 Uiso 1 1 calc R . . . .
C17 C 0.47263(6) 0.1562(3) 0.52921(16) 0.0187(5) Uani 1 1 d . . . . .
C16 C 0.48308(6) 0.2341(3) 0.45370(16) 0.0174(5) Uani 1 1 d . . . . .
C18 C 0.49284(6) 0.1480(3) 0.62400(17) 0.0212(6) Uani 1 1 d . . . . .
H18 H 0.4854 0.0914 0.6730 0.025 Uiso 1 1 calc R . . . .
C27 C 0.38829(6) 0.0156(3) 0.38748(18) 0.0231(6) Uani 1 1 d . . . . .
H27 H 0.3807 -0.0328 0.4383 0.028 Uiso 1 1 calc R . . . .
C24 C 0.41035(6) 0.1577(3) 0.23820(18) 0.0210(5) Uani 1 1 d . . . . .
H24 H 0.4178 0.2054 0.1869 0.025 Uiso 1 1 calc R . . . .
C7 C 0.63899(6) 0.6672(3) 0.41474(18) 0.0202(5) Uani 1 1 d . . . . .
C9 C 0.61668(6) 0.5378(4) 0.53303(18) 0.0236(6) Uani 1 1 d . . . . .
H9 H 0.6185 0.5028 0.5980 0.028 Uiso 1 1 calc R . . . .
C4 C 0.70205(6) 0.4775(3) 0.42994(17) 0.0203(5) Uani 1 1 d . . . . .
C3 C 0.72147(6) 0.5169(4) 0.52189(17) 0.0242(6) Uani 1 1 d . . . . .
H3A H 0.7288 0.6352 0.5381 0.029 Uiso 1 1 calc R . . . .
C12 C 0.61131(6) 0.6378(3) 0.34127(18) 0.0218(6) Uani 1 1 d . . . . .
H12 H 0.6098 0.6721 0.2764 0.026 Uiso 1 1 calc R . . . .
C1 C 0.71813(6) 0.2136(4) 0.56332(18) 0.0250(6) Uani 1 1 d . . . . .
C25 C 0.38004(6) 0.0854(3) 0.21901(19) 0.0248(6) Uani 1 1 d . . . . .
H25 H 0.3667 0.0830 0.1543 0.030 Uiso 1 1 calc R . . . .
C26 C 0.36876(6) 0.0156(4) 0.29376(19) 0.0259(6) Uani 1 1 d . . . . .
H26 H 0.3477 -0.0317 0.2802 0.031 Uiso 1 1 calc R . . . .
C8 C 0.64204(6) 0.6206(3) 0.50977(18) 0.0236(6) Uani 1 1 d . . . . .
H8 H 0.6613 0.6451 0.5586 0.028 Uiso 1 1 calc R . . . .
C2 C 0.72998(6) 0.3811(4) 0.58962(19) 0.0262(6) Uani 1 1 d . . . . .
H2 H 0.7437 0.4034 0.6525 0.031 Uiso 1 1 calc R . . . .
C5 C 0.69100(6) 0.3064(4) 0.40417(19) 0.0258(6) Uani 1 1 d . . . . .
H5 H 0.6780 0.2820 0.3406 0.031 Uiso 1 1 calc R . . . .
C6 C 0.69912(6) 0.1714(4) 0.47229(19) 0.0281(6) Uani 1 1 d . . . . .
H6 H 0.6918 0.0529 0.4567 0.034 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 O5 1.6027(18) . ?
S1 O3 1.4188(18) . ?
S1 O4 1.4206(18) . ?
S1 C4 1.760(3) . ?
O6 C20 1.230(3) . ?
O5 C7 1.423(3) . ?
O7 C21 1.223(3) . ?
O2 N1 1.226(3) . ?
N2 C13 1.326(3) . ?
N2 C14 1.371(3) . ?
N3 H3 0.8800 . ?
N3 C15 1.376(3) . ?
N3 C13 1.380(3) . ?
O1 N1 1.229(3) . ?
N1 C1 1.475(3) . ?
C15 C14 1.418(3) . ?
C15 C16 1.396(3) . ?
C13 C10 1.468(3) . ?
C20 C23 1.483(3) . ?
C20 C16 1.484(3) . ?
C23 C22 1.402(3) . ?
C23 C24 1.394(3) . ?
C10 C11 1.399(3) . ?
C10 C9 1.405(3) . ?
C14 C19 1.398(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.375(3) . ?
C22 C21 1.487(3) . ?
C22 C27 1.396(4) . ?
C21 C17 1.481(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C17 C16 1.409(3) . ?
C17 C18 1.404(3) . ?
C18 H18 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C7 C12 1.384(3) . ?
C7 C8 1.377(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(4) . ?
C4 C3 1.390(3) . ?
C4 C5 1.385(4) . ?
C3 H3A 0.9500 . ?
C3 C2 1.387(4) . ?
C12 H12 0.9500 . ?
C1 C2 1.371(4) . ?
C1 C6 1.378(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(4) . ?
C26 H26 0.9500 . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9500 . ?

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
O5 S1 C4 101.57(10) . . ?
O3 S1 O5 109.41(10) . . ?
O3 S1 O4 120.63(11) . . ?
O3 S1 C4 109.53(12) . . ?
O4 S1 O5 102.96(11) . . ?
O4 S1 C4 110.84(12) . . ?
C7 O5 S1 119.42(15) . . ?
C13 N2 C14 104.7(2) . . ?
C15 N3 H3 126.6 . . ?
C15 N3 C13 106.79(19) . . ?
C13 N3 H3 126.6 . . ?
O2 N1 O1 124.4(2) . . ?
O2 N1 C1 118.0(2) . . ?
O1 N1 C1 117.6(2) . . ?
N3 C15 C14 104.7(2) . . ?
N3 C15 C16 133.0(2) . . ?
C16 C15 C14 122.3(2) . . ?
N2 C13 N3 112.9(2) . . ?
N2 C13 C10 123.4(2) . . ?
N3 C13 C10 123.7(2) . . ?
O6 C20 C23 122.4(2) . . ?
O6 C20 C16 120.0(2) . . ?
C23 C20 C16 117.6(2) . . ?
C22 C23 C20 120.9(2) . . ?
C24 C23 C20 119.3(2) . . ?
C24 C23 C22 119.8(2) . . ?
C11 C10 C13 122.8(2) . . ?
C11 C10 C9 119.4(2) . . ?
C9 C10 C13 117.8(2) . . ?
N2 C14 C15 110.8(2) . . ?
N2 C14 C19 129.6(2) . . ?
C19 C14 C15 119.6(2) . . ?
C14 C19 H19 120.7 . . ?
C18 C19 C14 118.6(2) . . ?
C18 C19 H19 120.7 . . ?
C23 C22 C21 121.2(2) . . ?
C27 C22 C23 119.6(2) . . ?
C27 C22 C21 119.2(2) . . ?
O7 C21 C22 120.9(2) . . ?
O7 C21 C17 120.8(2) . . ?
C17 C21 C22 118.3(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.6 . . ?
C16 C17 C21 120.1(2) . . ?
C18 C17 C21 118.9(2) . . ?
C18 C17 C16 121.0(2) . . ?
C15 C16 C20 121.5(2) . . ?
C15 C16 C17 116.6(2) . . ?
C17 C16 C20 121.9(2) . . ?
C19 C18 C17 121.9(2) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C12 C7 O5 119.9(2) . . ?
C8 C7 O5 117.2(2) . . ?
C8 C7 C12 122.8(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.0 . . ?
C3 C4 S1 119.5(2) . . ?
C5 C4 S1 118.54(19) . . ?
C5 C4 C3 121.8(2) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3A 120.5 . . ?
C11 C12 C7 118.0(2) . . ?
C11 C12 H12 121.0 . . ?
C7 C12 H12 121.0 . . ?
C2 C1 N1 118.1(2) . . ?
C2 C1 C6 123.7(2) . . ?
C6 C1 N1 118.2(2) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C7 C8 C9 119.0(2) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C3 C2 H2 120.9 . . ?
C1 C2 C3 118.2(2) . . ?
C1 C2 H2 120.9 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(2) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 118.2(2) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?

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
S1 O5 C7 C12 -80.2(3) . . . . ?
S1 O5 C7 C8 103.3(2) . . . . ?
S1 C4 C3 C2 175.75(19) . . . . ?
S1 C4 C5 C6 -174.8(2) . . . . ?
O6 C20 C23 C22 -177.5(2) . . . . ?
O6 C20 C23 C24 2.9(4) . . . . ?
O6 C20 C16 C15 -2.0(4) . . . . ?
O6 C20 C16 C17 178.8(2) . . . . ?
O5 S1 C4 C3 -67.8(2) . . . . ?
O5 S1 C4 C5 108.1(2) . . . . ?
O5 C7 C12 C11 -176.8(2) . . . . ?
O5 C7 C8 C9 177.8(2) . . . . ?
O3 S1 O5 C7 58.52(19) . . . . ?
O3 S1 C4 C3 176.6(2) . . . . ?
O3 S1 C4 C5 -7.5(2) . . . . ?
O7 C21 C17 C16 177.9(2) . . . . ?
O7 C21 C17 C18 -0.8(4) . . . . ?
O4 S1 O5 C7 -172.02(16) . . . . ?
O4 S1 C4 C3 41.1(2) . . . . ?
O4 S1 C4 C5 -143.0(2) . . . . ?
O2 N1 C1 C2 -21.6(3) . . . . ?
O2 N1 C1 C6 157.5(2) . . . . ?
N2 C13 C10 C11 -177.9(2) . . . . ?
N2 C13 C10 C9 1.0(4) . . . . ?
N2 C14 C19 C18 -178.4(2) . . . . ?
N3 C15 C14 N2 1.3(3) . . . . ?
N3 C15 C14 C19 -176.9(2) . . . . ?
N3 C15 C16 C20 -2.2(4) . . . . ?
N3 C15 C16 C17 177.1(2) . . . . ?
N3 C13 C10 C11 1.7(4) . . . . ?
N3 C13 C10 C9 -179.4(2) . . . . ?
O1 N1 C1 C2 159.9(3) . . . . ?
O1 N1 C1 C6 -21.0(4) . . . . ?
N1 C1 C2 C3 -178.6(2) . . . . ?
N1 C1 C6 C5 179.5(2) . . . . ?
C15 N3 C13 N2 -0.1(3) . . . . ?
C15 N3 C13 C10 -179.7(2) . . . . ?
C15 C14 C19 C18 -0.5(3) . . . . ?
C13 N2 C14 C15 -1.3(3) . . . . ?
C13 N2 C14 C19 176.7(2) . . . . ?
C13 N3 C15 C14 -0.7(2) . . . . ?
C13 N3 C15 C16 -180.0(3) . . . . ?
C13 C10 C11 C12 179.7(2) . . . . ?
C13 C10 C9 C8 -178.9(2) . . . . ?
C20 C23 C22 C21 -3.1(3) . . . . ?
C20 C23 C22 C27 178.0(2) . . . . ?
C20 C23 C24 C25 -178.8(2) . . . . ?
C23 C20 C16 C15 177.8(2) . . . . ?
C23 C20 C16 C17 -1.5(3) . . . . ?
C23 C22 C21 O7 -176.6(2) . . . . ?
C23 C22 C21 C17 2.1(3) . . . . ?
C23 C22 C27 C26 1.3(4) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C10 C11 C12 C7 -0.6(4) . . . . ?
C10 C9 C8 C7 -1.1(4) . . . . ?
C14 N2 C13 N3 0.9(3) . . . . ?
C14 N2 C13 C10 -179.5(2) . . . . ?
C14 C15 C16 C20 178.6(2) . . . . ?
C14 C15 C16 C17 -2.1(3) . . . . ?
C14 C19 C18 C17 -1.6(4) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
C22 C21 C17 C16 -0.8(3) . . . . ?
C22 C21 C17 C18 -179.5(2) . . . . ?
C22 C27 C26 C25 0.5(4) . . . . ?
C21 C22 C27 C26 -177.6(2) . . . . ?
C21 C17 C16 C15 -178.8(2) . . . . ?
C21 C17 C16 C20 0.5(4) . . . . ?
C21 C17 C18 C19 -179.3(2) . . . . ?
C11 C10 C9 C8 0.1(4) . . . . ?
C16 C15 C14 N2 -179.3(2) . . . . ?
C16 C15 C14 C19 2.4(4) . . . . ?
C16 C20 C23 C22 2.8(3) . . . . ?
C16 C20 C23 C24 -176.9(2) . . . . ?
C16 C17 C18 C19 2.0(4) . . . . ?
C18 C17 C16 C15 -0.1(3) . . . . ?
C18 C17 C16 C20 179.2(2) . . . . ?
C27 C22 C21 O7 2.3(4) . . . . ?
C27 C22 C21 C17 -179.0(2) . . . . ?
C24 C23 C22 C21 176.5(2) . . . . ?
C24 C23 C22 C27 -2.4(4) . . . . ?
C24 C25 C26 C27 -1.3(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C4 S1 O5 C7 -57.20(19) . . . . ?
C4 C3 C2 C1 -1.6(4) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C12 C7 C8 C9 1.3(4) . . . . ?
C8 C7 C12 C11 -0.4(4) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
C5 C4 C3 C2 0.0(4) . . . . ?
C6 C1 C2 C3 2.3(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
