# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_131005c
_database_code_depnum_ccdc_archive 'CCDC 1043767'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;
_audit_creation_date             2014-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H23 Br N2 S'
_chemical_formula_sum            'C29 H23 Br N2 S'
_chemical_formula_weight         511.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2263(7)
_cell_length_b                   11.3952(5)
_cell_length_c                   12.1843(9)
_cell_angle_alpha                99.988(5)
_cell_angle_beta                 101.997(6)
_cell_angle_gamma                95.944(5)
_cell_volume                     1221.01(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2872
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.4880
_cell_measurement_theta_min      3.2940
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7668
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.12
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.813
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   26.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7136  -57.0000  -30.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7136    0.0000 -180.0000 128

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   39.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7136  -99.0000 -120.0000 51
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0487230000
_diffrn_orient_matrix_UB_12      -0.0018206000
_diffrn_orient_matrix_UB_13      0.0528287000
_diffrn_orient_matrix_UB_21      0.0590826000
_diffrn_orient_matrix_UB_22      -0.0086397000
_diffrn_orient_matrix_UB_23      -0.0282896000
_diffrn_orient_matrix_UB_31      0.0210932000
_diffrn_orient_matrix_UB_32      0.0632643000
_diffrn_orient_matrix_UB_33      0.0099484000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2582
_reflns_number_total             3492
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.080(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0756P)²+0.9747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C24(H24), C4(H4), C1(H1), C3(H3), C17(H17), C18(H18), C25(H25),
 C22(H22), C13(H13), C14(H14), C2(H2), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Br1 Br -0.01231(7) 0.82014(5) 0.02886(5) 0.0824(3) Uani 1 d . . .
S1 S 0.09154(14) 0.96901(10) 0.27575(10) 0.0565(4) Uani 1 d . . .
N1 N 0.1859(4) 1.1100(3) 0.5087(3) 0.0458(9) Uani 1 d . . .
N2 N -0.0009(4) 1.2200(3) 0.5151(3) 0.0425(8) Uani 1 d . . .
C20 C -0.1407(4) 1.2625(3) 0.4747(4) 0.0403(10) Uani 1 d . . .
C21 C -0.1423(5) 1.3522(4) 0.4136(4) 0.0511(11) Uani 1 d . . .
H21 H -0.0531 1.3918 0.4052 0.061 Uiso 1 calc . . R
C7 C 0.1020(5) 1.2566(3) 0.6199(4) 0.0417(10) Uani 1 d . . .
C15 C 0.0564(5) 1.1318(4) 0.4518(4) 0.0453(11) Uani 1 d . . .
C6 C 0.1048(5) 1.3459(3) 0.7197(4) 0.0433(10) Uani 1 d . . .
C9 C 0.3395(5) 1.1957(4) 0.7073(4) 0.0469(11) Uani 1 d . . .
C5 C 0.2302(5) 1.3590(4) 0.8127(4) 0.0452(10) Uani 1 d . . .
C16 C -0.0111(5) 1.0704(4) 0.3355(4) 0.0469(11) Uani 1 d . . .
C24 C -0.4060(5) 1.2399(4) 0.4423(4) 0.0531(12) Uani 1 d . . .
H24 H -0.4943 1.2019 0.4537 0.064 Uiso 1 calc . . R
C4 C 0.2398(6) 1.4491(4) 0.9089(4) 0.0591(12) Uani 1 d . . .
H4 H 0.3223 1.4599 0.9702 0.071 Uiso 1 calc . . R
C23 C -0.4131(5) 1.3276(4) 0.3763(4) 0.0463(11) Uani 1 d . . .
C8 C 0.2141(5) 1.1867(3) 0.6130(4) 0.0433(10) Uani 1 d . . .
C1 C -0.0073(5) 1.4199(4) 0.7296(4) 0.0528(11) Uani 1 d . . .
H1 H -0.0918 1.4102 0.6701 0.063 Uiso 1 calc . . R
C3 C 0.1322(6) 1.5213(5) 0.9154(5) 0.0665(14) Uani 1 d . . .
H3 H 0.1423 1.5813 0.9800 0.080 Uiso 1 calc . . R
C17 C -0.1421(6) 1.0718(4) 0.2585(4) 0.0610(13) Uani 1 d . . .
H17 H -0.2131 1.1205 0.2742 0.073 Uiso 1 calc . . R
C18 C -0.1582(6) 0.9919(5) 0.1527(4) 0.0679(14) Uani 1 d . . .
H18 H -0.2406 0.9822 0.0915 0.081 Uiso 1 calc . . R
C10 C 0.3465(5) 1.2808(4) 0.8077(4) 0.0487(11) Uani 1 d . . .
C25 C -0.2708(5) 1.2071(4) 0.4916(4) 0.0511(11) Uani 1 d . . .
H25 H -0.2684 1.1482 0.5357 0.061 Uiso 1 calc . . R
C22 C -0.2782(5) 1.3836(4) 0.3642(4) 0.0544(12) Uani 1 d . . .
H22 H -0.2790 1.4440 0.3217 0.065 Uiso 1 calc . . R
C13 C 0.5630(6) 1.1259(6) 0.7979(6) 0.0847(18) Uani 1 d . . .
H13 H 0.6355 1.0751 0.7953 0.102 Uiso 1 calc . . R
C14 C 0.4492(5) 1.1192(5) 0.7035(5) 0.0654(14) Uani 1 d . . .
H14 H 0.4447 1.0639 0.6366 0.079 Uiso 1 calc . . R
C2 C 0.0079(6) 1.5055(4) 0.8261(5) 0.0638(13) Uani 1 d . . .
H2 H -0.0666 1.5538 0.8317 0.077 Uiso 1 calc . . R
C26 C -0.5638(5) 1.3540(5) 0.3126(5) 0.0633(14) Uani 1 d . . .
C19 C -0.0412(6) 0.9316(4) 0.1506(4) 0.0573(13) Uani 1 d . . .
C11 C 0.4656(6) 1.2845(5) 0.9021(5) 0.0699(15) Uani 1 d . . .
H11 H 0.4736 1.3402 0.9693 0.084 Uiso 1 calc . . R
C12 C 0.5693(7) 1.2083(6) 0.8970(6) 0.0870(18) Uani 1 d . . .
H12 H 0.6456 1.2117 0.9613 0.104 Uiso 1 calc . . R
C27 C -0.5517(7) 1.4701(8) 0.2711(9) 0.147(4) Uani 1 d . . .
H27A H -0.5061 1.5349 0.3345 0.221 Uiso 1 calc . . GR
H27B H -0.6498 1.4848 0.2366 0.221 Uiso 1 calc . . GR
H27C H -0.4914 1.4652 0.2155 0.221 Uiso 1 calc . . GR
C29 C -0.6776(7) 1.3551(9) 0.3837(8) 0.138(4) Uani 1 d . . .
H29A H -0.6901 1.2793 0.4072 0.206 Uiso 1 calc . . GR
H29B H -0.7714 1.3681 0.3394 0.206 Uiso 1 calc . . GR
H29C H -0.6444 1.4187 0.4501 0.206 Uiso 1 calc . . GR
C28 C -0.6219(12) 1.2505(10) 0.2115(9) 0.186(5) Uani 1 d . . .
H28A H -0.5698 1.2601 0.1524 0.278 Uiso 1 calc . . GR
H28B H -0.7271 1.2497 0.1826 0.278 Uiso 1 calc . . GR
H28C H -0.6056 1.1760 0.2354 0.278 Uiso 1 calc . . GR


_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
Br1 C19 1.862(5) . ?
S1 C16 1.727(5) . ?
S1 C19 1.702(5) . ?
N1 C15 1.321(6) . ?
N1 C8 1.369(5) . ?
N2 C20 1.445(5) . ?
N2 C7 1.391(5) . ?
N2 C15 1.377(6) . ?
C20 C21 1.365(6) . ?
C20 C25 1.368(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(6) . ?
C7 C6 1.438(6) . ?
C7 C8 1.377(6) . ?
C15 C16 1.444(6) . ?
C6 C5 1.416(6) . ?
C6 C1 1.411(6) . ?
C9 C8 1.432(6) . ?
C9 C10 1.408(6) . ?
C9 C14 1.405(6) . ?
C5 C4 1.399(6) . ?
C5 C10 1.468(6) . ?
C16 C17 1.370(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.386(6) . ?
C24 C25 1.385(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.360(7) . ?
C23 C22 1.387(6) . ?
C23 C26 1.532(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.379(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.414(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.341(7) . ?
C10 C11 1.407(7) . ?
C25 H25 0.9300 . ?
C22 H22 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.373(8) . ?
C13 C12 1.382(9) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C26 C27 1.498(8) . ?
C26 C29 1.493(8) . ?
C26 C28 1.512(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.361(8) . ?
C12 H12 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 S1 C16 91.8(2) . . ?
C15 N1 C8 105.1(3) . . ?
C7 N2 C20 129.4(3) . . ?
C15 N2 C20 124.3(4) . . ?
C15 N2 C7 106.2(3) . . ?
C21 C20 N2 119.3(4) . . ?
C21 C20 C25 120.9(4) . . ?
C25 C20 N2 119.7(4) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(4) . . ?
C22 C21 H21 120.4 . . ?
N2 C7 C6 132.1(4) . . ?
C8 C7 N2 105.2(4) . . ?
C8 C7 C6 122.8(4) . . ?
N1 C15 N2 112.2(4) . . ?
N1 C15 C16 122.3(4) . . ?
N2 C15 C16 125.6(4) . . ?
C5 C6 C7 116.4(4) . . ?
C5 C6 C1 119.2(4) . . ?
C1 C6 C7 124.4(4) . . ?
C10 C9 C8 117.7(4) . . ?
C14 C9 C8 122.0(4) . . ?
C14 C9 C10 120.2(4) . . ?
C6 C5 C10 120.9(4) . . ?
C4 C5 C6 117.8(4) . . ?
C4 C5 C10 121.3(4) . . ?
C15 C16 S1 115.0(3) . . ?
C17 C16 S1 110.0(3) . . ?
C17 C16 C15 134.9(4) . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.7(4) . . ?
C25 C24 H24 119.1 . . ?
C5 C4 H4 119.0 . . ?
C3 C4 C5 122.0(5) . . ?
C3 C4 H4 119.0 . . ?
C24 C23 C26 121.1(4) . . ?
C22 C23 C24 116.9(4) . . ?
C22 C23 C26 121.8(4) . . ?
N1 C8 C7 111.3(4) . . ?
N1 C8 C9 126.9(4) . . ?
C7 C8 C9 121.7(4) . . ?
C6 C1 H1 119.9 . . ?
C2 C1 C6 120.2(5) . . ?
C2 C1 H1 119.9 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.9(5) . . ?
C2 C3 H3 120.1 . . ?
C16 C17 H17 123.4 . . ?
C16 C17 C18 113.2(5) . . ?
C18 C17 H17 123.4 . . ?
C17 C18 H18 123.9 . . ?
C19 C18 C17 112.3(5) . . ?
C19 C18 H18 123.9 . . ?
C9 C10 C5 120.3(4) . . ?
C9 C10 C11 117.4(4) . . ?
C11 C10 C5 122.3(4) . . ?
C20 C25 C24 119.3(4) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.1 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.3(5) . . ?
C13 C14 H14 119.9 . . ?
C1 C2 C3 120.9(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C27 C26 C23 113.1(4) . . ?
C27 C26 C29 108.9(6) . . ?
C27 C26 C28 109.6(7) . . ?
C29 C26 C23 112.1(5) . . ?
C29 C26 C28 106.4(7) . . ?
C28 C26 C23 106.5(5) . . ?
S1 C19 Br1 120.1(3) . . ?
C18 C19 Br1 127.2(4) . . ?
C18 C19 S1 112.7(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_131103a
_database_code_depnum_ccdc_archive 'CCDC 1043768'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;
_audit_creation_date             2014-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H24 N2 S'
_chemical_formula_sum            'C29 H24 N2 S'
_chemical_formula_weight         432.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.6586(3)
_cell_length_b                   22.4244(8)
_cell_length_c                   12.0588(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.455(3)
_cell_angle_gamma                90.00
_cell_volume                     2302.53(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4297
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.9770
_cell_measurement_theta_min      3.5650
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13867
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         2.83
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    6.00   55.00   1.0000    9.7500
omega____ theta____ kappa____ phi______ frames
    -        9.6455   57.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -81.00   10.00   1.0000    9.7500
omega____ theta____ kappa____ phi______ frames
    -       -9.8408  -38.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -67.00   -4.00   1.0000    9.7500
omega____ theta____ kappa____ phi______ frames
    -       -9.8408  -57.0000  -60.0000 63

#__ type_ start__ end____ width___ exp.time_
  4 omega   38.00   69.00   1.0000    9.7500
omega____ theta____ kappa____ phi______ frames
    -       -9.8408 -164.0000 -134.0000 31
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0664480000
_diffrn_orient_matrix_UB_12      0.0163937000
_diffrn_orient_matrix_UB_13      -0.0094238000
_diffrn_orient_matrix_UB_21      -0.0344292000
_diffrn_orient_matrix_UB_22      0.0266359000
_diffrn_orient_matrix_UB_23      0.0159140000
_diffrn_orient_matrix_UB_31      0.0365676000
_diffrn_orient_matrix_UB_32      -0.0047163000
_diffrn_orient_matrix_UB_33      0.0568934000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3467
_reflns_number_total             4962
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.080
_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     292
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0912
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1854P)²+2.0105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2799
_refine_ls_wR_factor_ref         0.3142
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C21(H21), C25(H25), C22(H22), C18(H18), C14(H14), C1(H1), C11(H11),
 C19(H19), C4(H4), C3(H3), C13(H13), C2(H2), C12(H12), C17(H17)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.19192(17) 0.10582(6) 0.52542(11) 0.0780(5) Uani 1 d . . .
N1 N 0.2031(3) -0.01428(13) 0.6207(2) 0.0463(7) Uani 1 d . . .
N2 N -0.0039(3) -0.01146(12) 0.7081(2) 0.0449(7) Uani 1 d . . .
C8 C 0.1877(4) -0.06773(15) 0.6714(3) 0.0423(7) Uani 1 d . . .
C7 C 0.0621(4) -0.06824(15) 0.7261(3) 0.0427(7) Uani 1 d . . .
C20 C -0.1247(4) 0.01441(15) 0.7602(3) 0.0439(7) Uani 1 d . . .
C15 C 0.0871(4) 0.01840(15) 0.6441(3) 0.0457(8) Uani 1 d . . .
C10 C 0.2459(4) -0.17117(16) 0.7264(3) 0.0483(8) Uani 1 d . . .
C5 C 0.1086(4) -0.17154(16) 0.7821(3) 0.0475(8) Uani 1 d . . .
C24 C -0.3930(4) 0.04179(17) 0.7560(3) 0.0522(9) Uani 1 d . . .
H24 H -0.4973 0.0409 0.7196 0.063 Uiso 1 calc . . R
C9 C 0.2859(4) -0.11969(16) 0.6711(3) 0.0470(8) Uani 1 d . . .
C23 C -0.3546(4) 0.07042(15) 0.8598(3) 0.0455(8) Uani 1 d . . .
C26 C -0.4747(4) 0.10507(18) 0.9148(3) 0.0552(9) Uani 1 d . . .
C6 C 0.0138(4) -0.11960(16) 0.7827(3) 0.0463(8) Uani 1 d . . .
C16 C 0.0612(4) 0.07977(16) 0.6045(3) 0.0473(8) Uani 1 d . . .
C21 C -0.0845(4) 0.04109(18) 0.8649(3) 0.0526(9) Uani 1 d . . .
H21 H 0.0191 0.0403 0.9027 0.063 Uiso 1 calc . . R
C25 C -0.2802(4) 0.01467(17) 0.7060(3) 0.0525(9) Uani 1 d . . .
H25 H -0.3085 -0.0034 0.6358 0.063 Uiso 1 calc . . R
C22 C -0.1974(4) 0.06874(19) 0.9129(3) 0.0555(9) Uani 1 d . . .
H22 H -0.1684 0.0869 0.9830 0.067 Uiso 1 calc . . R
C18 C -0.0249(6) 0.17732(19) 0.5556(4) 0.0676(11) Uani 1 d . . .
H18 H -0.0839 0.2122 0.5477 0.081 Uiso 1 calc . . R
C14 C 0.4177(4) -0.11898(19) 0.6186(4) 0.0588(10) Uani 1 d . . .
H14 H 0.4421 -0.0851 0.5809 0.071 Uiso 1 calc . . R
C1 C -0.1176(5) -0.12207(19) 0.8346(3) 0.0593(10) Uani 1 d . . .
H1 H -0.1795 -0.0883 0.8358 0.071 Uiso 1 calc . . R
C11 C 0.3436(5) -0.2218(2) 0.7264(4) 0.0645(11) Uani 1 d . . .
H11 H 0.3190 -0.2567 0.7608 0.077 Uiso 1 calc . . R
C19 C 0.0982(5) 0.17170(19) 0.5053(4) 0.0625(10) Uani 1 d . . .
H19 H 0.1304 0.2020 0.4620 0.075 Uiso 1 calc . . R
C4 C 0.0643(5) -0.22234(19) 0.8347(4) 0.0626(10) Uani 1 d . . .
H4 H 0.1258 -0.2564 0.8365 0.075 Uiso 1 calc . . R
C3 C -0.0669(6) -0.2241(2) 0.8840(4) 0.0771(13) Uani 1 d . . .
H3 H -0.0945 -0.2591 0.9169 0.092 Uiso 1 calc . . R
C13 C 0.5101(6) -0.1690(2) 0.6237(5) 0.0803(14) Uani 1 d . . .
H13 H 0.5994 -0.1684 0.5908 0.096 Uiso 1 calc . . R
C2 C -0.1565(6) -0.1739(2) 0.8842(4) 0.0761(13) Uani 1 d . . .
H2 H -0.2447 -0.1747 0.9183 0.091 Uiso 1 calc . . R
C12 C 0.4722(6) -0.2201(2) 0.6771(5) 0.0792(14) Uani 1 d . . .
H12 H 0.5357 -0.2537 0.6792 0.095 Uiso 1 calc . . R
C29 C -0.6409(5) 0.0965(3) 0.8558(5) 0.099(2) Uani 1 d . . .
H29A H -0.6516 0.1101 0.7793 0.148 Uiso 1 calc . . GR
H29B H -0.7099 0.1189 0.8939 0.148 Uiso 1 calc . . GR
H29C H -0.6676 0.0550 0.8563 0.148 Uiso 1 calc . . GR
C28 C -0.4647(7) 0.0865(3) 1.0383(4) 0.0864(15) Uani 1 d . . .
H28A H -0.5039 0.0466 1.0414 0.130 Uiso 1 calc . . GR
H28B H -0.5267 0.1132 1.0745 0.130 Uiso 1 calc . . GR
H28C H -0.3573 0.0880 1.0764 0.130 Uiso 1 calc . . GR
C27 C -0.4297(8) 0.1717(2) 0.9176(6) 0.0987(18) Uani 1 d . . .
H27A H -0.3256 0.1766 0.9604 0.148 Uiso 1 calc . . GR
H27B H -0.5027 0.1941 0.9521 0.148 Uiso 1 calc . . GR
H27C H -0.4326 0.1857 0.8420 0.148 Uiso 1 calc . . GR
C17 C -0.0684(4) 0.12586(13) 0.6267(3) 0.0465(8) Uani 1 d . . .
H17 H -0.1469 0.1226 0.6697 0.056 Uiso 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 C16 1.710(4) . ?
S1 C19 1.682(5) . ?
N1 C8 1.363(4) . ?
N1 C15 1.315(4) . ?
N2 C7 1.396(4) . ?
N2 C20 1.436(4) . ?
N2 C15 1.373(5) . ?
C8 C7 1.371(5) . ?
C8 C9 1.443(5) . ?
C7 C6 1.439(5) . ?
C20 C21 1.383(5) . ?
C20 C25 1.386(5) . ?
C15 C16 1.461(5) . ?
C10 C5 1.468(5) . ?
C10 C9 1.407(5) . ?
C10 C11 1.415(5) . ?
C5 C6 1.426(5) . ?
C5 C4 1.391(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.392(5) . ?
C24 C25 1.379(5) . ?
C9 C14 1.402(5) . ?
C23 C26 1.541(5) . ?
C23 C22 1.395(5) . ?
C26 C29 1.498(6) . ?
C26 C28 1.534(7) . ?
C26 C27 1.542(7) . ?
C6 C1 1.396(5) . ?
C16 C17 1.583(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(5) . ?
C25 H25 0.9300 . ?
C22 H22 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.324(6) . ?
C18 C17 1.525(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.372(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.355(6) . ?
C19 H19 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.375(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.368(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.384(7) . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 S1 C16 91.7(2) . . ?
C15 N1 C8 104.6(3) . . ?
C7 N2 C20 127.6(3) . . ?
C15 N2 C7 105.8(3) . . ?
C15 N2 C20 125.9(3) . . ?
N1 C8 C7 112.0(3) . . ?
N1 C8 C9 127.1(3) . . ?
C7 C8 C9 120.9(3) . . ?
N2 C7 C6 131.1(3) . . ?
C8 C7 N2 104.8(3) . . ?
C8 C7 C6 124.0(3) . . ?
C21 C20 N2 119.4(3) . . ?
C21 C20 C25 119.4(3) . . ?
C25 C20 N2 121.2(3) . . ?
N1 C15 N2 112.8(3) . . ?
N1 C15 C16 122.2(3) . . ?
N2 C15 C16 125.0(3) . . ?
C9 C10 C5 120.7(3) . . ?
C9 C10 C11 117.3(3) . . ?
C11 C10 C5 122.0(4) . . ?
C6 C5 C10 120.8(3) . . ?
C4 C5 C10 121.8(3) . . ?
C4 C5 C6 117.4(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C23 121.6(3) . . ?
C10 C9 C8 117.7(3) . . ?
C14 C9 C8 121.3(3) . . ?
C14 C9 C10 120.9(3) . . ?
C24 C23 C26 123.4(3) . . ?
C24 C23 C22 117.0(3) . . ?
C22 C23 C26 119.6(3) . . ?
C23 C26 C27 108.0(4) . . ?
C29 C26 C23 113.3(3) . . ?
C29 C26 C28 107.8(4) . . ?
C29 C26 C27 110.6(4) . . ?
C28 C26 C23 110.9(3) . . ?
C28 C26 C27 105.9(4) . . ?
C5 C6 C7 115.8(3) . . ?
C1 C6 C7 125.1(3) . . ?
C1 C6 C5 119.1(3) . . ?
C15 C16 S1 115.2(3) . . ?
C15 C16 C17 129.2(3) . . ?
C17 C16 S1 115.6(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C23 C22 H22 119.0 . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 H22 119.0 . . ?
C19 C18 H18 120.4 . . ?
C19 C18 C17 119.1(4) . . ?
C17 C18 H18 120.4 . . ?
C9 C14 H14 120.4 . . ?
C13 C14 C9 119.1(4) . . ?
C13 C14 H14 120.4 . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.8(4) . . ?
C2 C1 H1 119.6 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.4 . . ?
S1 C19 H19 122.4 . . ?
C18 C19 S1 115.1(3) . . ?
C18 C19 H19 122.4 . . ?
C5 C4 H4 118.7 . . ?
C3 C4 C5 122.6(4) . . ?
C3 C4 H4 118.7 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.7 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C17 H17 130.9 . . ?
C18 C17 C16 98.3(3) . . ?
C18 C17 H17 130.9 . . ?

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 C16 C17 C18 3.8(3) . . . . ?
N1 C8 C7 N2 -0.1(3) . . . . ?
N1 C8 C7 C6 177.1(3) . . . . ?
N1 C8 C9 C10 -178.1(3) . . . . ?
N1 C8 C9 C14 2.5(5) . . . . ?
N1 C15 C16 S1 0.2(4) . . . . ?
N1 C15 C16 C17 -178.4(3) . . . . ?
N2 C7 C6 C5 178.3(3) . . . . ?
N2 C7 C6 C1 -0.5(6) . . . . ?
N2 C20 C21 C22 176.6(4) . . . . ?
N2 C20 C25 C24 -177.6(3) . . . . ?
N2 C15 C16 S1 -179.7(2) . . . . ?
N2 C15 C16 C17 1.8(5) . . . . ?
C8 N1 C15 N2 0.0(3) . . . . ?
C8 N1 C15 C16 -179.9(3) . . . . ?
C8 C7 C6 C5 1.8(5) . . . . ?
C8 C7 C6 C1 -177.0(3) . . . . ?
C8 C9 C14 C13 178.0(4) . . . . ?
C7 N2 C20 C21 83.8(4) . . . . ?
C7 N2 C20 C25 -98.2(4) . . . . ?
C7 N2 C15 N1 0.0(4) . . . . ?
C7 N2 C15 C16 179.8(3) . . . . ?
C7 C8 C9 C10 1.6(5) . . . . ?
C7 C8 C9 C14 -177.9(3) . . . . ?
C7 C6 C1 C2 178.3(4) . . . . ?
C20 N2 C7 C8 -170.5(3) . . . . ?
C20 N2 C7 C6 12.5(5) . . . . ?
C20 N2 C15 N1 170.8(3) . . . . ?
C20 N2 C15 C16 -9.4(5) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C15 N1 C8 C7 0.1(3) . . . . ?
C15 N1 C8 C9 179.8(3) . . . . ?
C15 N2 C7 C8 0.1(3) . . . . ?
C15 N2 C7 C6 -176.9(3) . . . . ?
C15 N2 C20 C21 -85.1(4) . . . . ?
C15 N2 C20 C25 93.0(4) . . . . ?
C15 C16 C17 C18 -177.7(3) . . . . ?
C10 C5 C6 C7 -0.1(4) . . . . ?
C10 C5 C6 C1 178.8(3) . . . . ?
C10 C5 C4 C3 -177.8(4) . . . . ?
C10 C9 C14 C13 -1.4(6) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C5 C10 C9 C8 0.0(5) . . . . ?
C5 C10 C9 C14 179.5(3) . . . . ?
C5 C10 C11 C12 -178.2(4) . . . . ?
C5 C6 C1 C2 -0.4(6) . . . . ?
C5 C4 C3 C2 -1.5(7) . . . . ?
C24 C23 C26 C29 9.7(6) . . . . ?
C24 C23 C26 C28 131.1(4) . . . . ?
C24 C23 C26 C27 -113.3(5) . . . . ?
C24 C23 C22 C21 1.1(6) . . . . ?
C9 C8 C7 N2 -179.8(3) . . . . ?
C9 C8 C7 C6 -2.6(5) . . . . ?
C9 C10 C5 C6 -0.7(5) . . . . ?
C9 C10 C5 C4 178.3(3) . . . . ?
C9 C10 C11 C12 1.4(6) . . . . ?
C9 C14 C13 C12 1.7(8) . . . . ?
C23 C24 C25 C20 1.4(6) . . . . ?
C26 C23 C22 C21 -176.7(4) . . . . ?
C6 C5 C4 C3 1.3(6) . . . . ?
C6 C1 C2 C3 0.2(8) . . . . ?
C16 S1 C19 C18 1.4(4) . . . . ?
C21 C20 C25 C24 0.5(6) . . . . ?
C25 C20 C21 C22 -1.6(6) . . . . ?
C25 C24 C23 C26 175.5(4) . . . . ?
C25 C24 C23 C22 -2.1(6) . . . . ?
C22 C23 C26 C29 -172.8(5) . . . . ?
C22 C23 C26 C28 -51.3(5) . . . . ?
C22 C23 C26 C27 64.3(5) . . . . ?
C14 C13 C12 C11 -0.5(9) . . . . ?
C11 C10 C5 C6 178.8(3) . . . . ?
C11 C10 C5 C4 -2.2(5) . . . . ?
C11 C10 C9 C8 -179.5(3) . . . . ?
C11 C10 C9 C14 -0.1(5) . . . . ?
C19 S1 C16 C15 178.0(3) . . . . ?
C19 S1 C16 C17 -3.2(3) . . . . ?
C19 C18 C17 C16 -2.9(5) . . . . ?
C4 C5 C6 C7 -179.2(3) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C4 C3 C2 C1 0.7(8) . . . . ?
C17 C18 C19 S1 0.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
