# 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_7q76
_database_code_depnum_ccdc_archive 'CCDC 1049135'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_absolute_configuration unk
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H18 Br N3 O'
_chemical_formula_sum            'C27 H18 Br N3 O'
_chemical_formula_weight         480.35

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   8.1413(16)
_cell_length_b                   13.747(3)
_cell_length_c                   10.606(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.05(3)
_cell_angle_gamma                90.00
_cell_volume                     1128.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6811
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.70

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7420
_exptl_absorpt_correction_T_max  0.7783
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10791
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_sigmaI/netI    0.1627
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4949
_reflns_number_gt                2111
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.046(15)
_refine_ls_number_reflns         4949
_refine_ls_number_parameters     289
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.11230(14) -0.32153(8) 0.86289(10) 0.1044(4) Uani 1 1 d . . .
C1 C 0.1280(10) -0.0583(5) 0.8997(6) 0.0569(19) Uani 1 1 d . . .
H1 H 0.1497 -0.0067 0.9594 0.068 Uiso 1 1 calc R . .
C2 C 0.0429(11) -0.1366(5) 0.9241(7) 0.063(2) Uani 1 1 d . . .
H2 H 0.0080 -0.1393 0.9997 0.075 Uiso 1 1 calc R . .
C3 C 0.0083(10) -0.2127(4) 0.8347(7) 0.0547(18) Uani 1 1 d . . .
C4 C 0.0599(10) -0.2079(5) 0.7232(6) 0.0588(19) Uani 1 1 d . . .
H4 H 0.0353 -0.2591 0.6628 0.071 Uiso 1 1 calc R . .
C5 C 0.1480(9) -0.1273(5) 0.7003(6) 0.0529(18) Uani 1 1 d . . .
H5 H 0.1827 -0.1246 0.6247 0.063 Uiso 1 1 calc R . .
C6 C 0.1848(9) -0.0513(4) 0.7887(5) 0.0463(16) Uani 1 1 d . . .
C7 C 0.2661(9) 0.0420(4) 0.7650(5) 0.0468(17) Uani 1 1 d . . .
C8 C 0.5104(10) -0.0476(4) 0.7314(6) 0.0518(18) Uani 1 1 d . . .
H8 H 0.4978 -0.0978 0.7865 0.062 Uiso 1 1 calc R . .
C9 C 0.6268(10) -0.0547(4) 0.6684(6) 0.0507(19) Uani 1 1 d . . .
H9 H 0.7020 -0.1075 0.6860 0.061 Uiso 1 1 calc R . .
C10 C 0.6402(9) 0.0172(4) 0.5733(5) 0.0437(16) Uani 1 1 d . . .
C11 C 0.7338(10) 0.0013(5) 0.4832(7) 0.0569(18) Uani 1 1 d . . .
H11 H 0.7969 -0.0558 0.4885 0.068 Uiso 1 1 calc R . .
C12 C 0.7330(10) 0.0687(5) 0.3885(6) 0.061(2) Uani 1 1 d . . .
H12 H 0.7962 0.0576 0.3303 0.073 Uiso 1 1 calc R . .
C13 C 0.6399(10) 0.1519(5) 0.3792(6) 0.066(2) Uani 1 1 d . . .
H13 H 0.6373 0.1961 0.3123 0.079 Uiso 1 1 calc R . .
C14 C 0.5485(8) 0.1726(6) 0.4666(5) 0.0527(16) Uani 1 1 d . . .
H14 H 0.4867 0.2303 0.4604 0.063 Uiso 1 1 calc R . .
C15 C 0.5524(8) 0.1035(4) 0.5649(5) 0.0393(15) Uani 1 1 d . . .
C16 C 0.4708(8) 0.1266(4) 0.6749(5) 0.0399(15) Uani 1 1 d . . .
C17 C 0.3287(10) 0.1969(4) 0.6199(5) 0.0446(16) Uani 1 1 d . . .
C18 C 0.6191(8) 0.1722(6) 0.7964(5) 0.0467(15) Uani 1 1 d . . .
H18 H 0.7115 0.1235 0.8161 0.056 Uiso 1 1 calc R . .
C19 C 0.7001(10) 0.2610(4) 0.7623(6) 0.0452(16) Uani 1 1 d . . .
C20 C 0.8612(11) 0.2535(5) 0.7476(6) 0.061(2) Uani 1 1 d . . .
H20 H 0.9180 0.1939 0.7608 0.073 Uiso 1 1 calc R . .
C21 C 0.9396(12) 0.3340(8) 0.7134(8) 0.088(3) Uani 1 1 d . . .
H21 H 1.0494 0.3288 0.7046 0.105 Uiso 1 1 calc R . .
C22 C 0.8561(13) 0.4206(7) 0.6926(7) 0.079(2) Uani 1 1 d . . .
H22 H 0.9091 0.4742 0.6682 0.094 Uiso 1 1 calc R . .
C23 C 0.6986(13) 0.4307(6) 0.7064(7) 0.070(2) Uani 1 1 d . . .
H23 H 0.6441 0.4910 0.6923 0.084 Uiso 1 1 calc R . .
C24 C 0.6179(10) 0.3522(4) 0.7413(6) 0.0521(18) Uani 1 1 d . . .
H24 H 0.5089 0.3593 0.7510 0.063 Uiso 1 1 calc R . .
C25 C 0.5698(10) 0.1781(7) 0.9234(6) 0.0653(19) Uani 1 1 d . . .
C26 C 0.6129(14) 0.1042(7) 1.0126(7) 0.104(4) Uani 1 1 d . . .
H26A H 0.5826 0.1073 1.0902 0.125 Uiso 1 1 calc R . .
H26B H 0.6728 0.0505 0.9962 0.125 Uiso 1 1 calc R . .
C27 C 0.4802(14) 0.2579(7) 0.9495(7) 0.080(3) Uani 1 1 d . . .
N1 N 0.4038(7) 0.0369(3) 0.7151(4) 0.0426(13) Uani 1 1 d . . .
N2 N 0.2313(9) 0.2539(4) 0.5651(5) 0.0599(17) Uani 1 1 d . . .
N3 N 0.4089(13) 0.3258(6) 0.9735(8) 0.130(4) Uani 1 1 d . . .
O1 O 0.2113(7) 0.1180(3) 0.7894(4) 0.0627(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C3 1.863(7) . ?
C1 C2 1.348(9) . ?
C1 C6 1.395(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(8) . ?
C4 C5 1.382(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.500(8) . ?
C7 O1 1.195(6) . ?
C7 N1 1.382(8) . ?
C8 C9 1.321(9) . ?
C8 N1 1.428(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.440(8) . ?
C9 H9 0.9300 . ?
C10 C15 1.374(8) . ?
C10 C11 1.412(8) . ?
C11 C12 1.365(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.359(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.543(8) . ?
C16 N1 1.464(7) . ?
C16 C17 1.482(9) . ?
C16 C18 1.596(8) . ?
C17 N2 1.138(8) . ?
C18 C19 1.485(9) . ?
C18 C25 1.522(8) . ?
C18 H18 0.9800 . ?
C19 C20 1.371(10) . ?
C19 C24 1.407(9) . ?
C20 C21 1.382(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.354(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.342(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.358(11) . ?
C25 C27 1.392(13) . ?
C26 H26A 0.9300 . ?
C26 H26B 0.9300 . ?
C27 N3 1.169(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 122.8(6) . . ?
C2 C1 H1 118.6 . . ?
C6 C1 H1 118.6 . . ?
C1 C2 C3 118.8(6) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 Br1 119.6(5) . . ?
C2 C3 Br1 120.2(5) . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 117.7(6) . . ?
C5 C6 C7 123.4(5) . . ?
C1 C6 C7 118.6(5) . . ?
O1 C7 N1 122.0(6) . . ?
O1 C7 C6 119.8(6) . . ?
N1 C7 C6 118.2(5) . . ?
C9 C8 N1 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
N1 C8 H8 119.9 . . ?
C8 C9 C10 121.7(6) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C15 C10 C11 117.9(5) . . ?
C15 C10 C9 119.2(6) . . ?
C11 C10 C9 122.8(6) . . ?
C12 C11 C10 120.9(6) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 121.8(6) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 117.7(7) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
C10 C15 C14 121.7(5) . . ?
C10 C15 C16 117.7(5) . . ?
C14 C15 C16 120.4(5) . . ?
N1 C16 C17 110.4(5) . . ?
N1 C16 C15 109.5(4) . . ?
C17 C16 C15 107.6(4) . . ?
N1 C16 C18 110.6(5) . . ?
C17 C16 C18 111.4(5) . . ?
C15 C16 C18 107.2(5) . . ?
N2 C17 C16 170.4(6) . . ?
C19 C18 C25 115.5(6) . . ?
C19 C18 C16 114.1(5) . . ?
C25 C18 C16 113.3(5) . . ?
C19 C18 H18 104.1 . . ?
C25 C18 H18 104.1 . . ?
C16 C18 H18 104.1 . . ?
C20 C19 C24 118.3(6) . . ?
C20 C19 C18 118.6(6) . . ?
C24 C19 C18 123.1(6) . . ?
C19 C20 C21 120.4(7) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.8(8) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 121.5(8) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 120.0(8) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0(7) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C27 119.3(6) . . ?
C26 C25 C18 119.6(8) . . ?
C27 C25 C18 121.1(7) . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
N3 C27 C25 178.3(11) . . ?
C7 N1 C8 122.0(5) . . ?
C7 N1 C16 119.2(5) . . ?
C8 N1 C16 116.9(6) . . ?

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
C6 C1 C2 C3 -0.8(11) . . . . ?
C1 C2 C3 C4 -0.2(11) . . . . ?
C1 C2 C3 Br1 -178.9(6) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
Br1 C3 C4 C5 179.4(5) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C4 C5 C6 C1 -0.9(9) . . . . ?
C4 C5 C6 C7 -174.5(6) . . . . ?
C2 C1 C6 C5 1.4(10) . . . . ?
C2 C1 C6 C7 175.3(7) . . . . ?
C5 C6 C7 O1 136.1(7) . . . . ?
C1 C6 C7 O1 -37.5(9) . . . . ?
C5 C6 C7 N1 -43.9(9) . . . . ?
C1 C6 C7 N1 142.5(6) . . . . ?
N1 C8 C9 C10 -5.6(10) . . . . ?
C8 C9 C10 C15 11.9(10) . . . . ?
C8 C9 C10 C11 -165.1(6) . . . . ?
C15 C10 C11 C12 -1.8(9) . . . . ?
C9 C10 C11 C12 175.3(7) . . . . ?
C10 C11 C12 C13 -0.6(11) . . . . ?
C11 C12 C13 C14 2.1(12) . . . . ?
C12 C13 C14 C15 -1.1(11) . . . . ?
C11 C10 C15 C14 2.8(9) . . . . ?
C9 C10 C15 C14 -174.4(6) . . . . ?
C11 C10 C15 C16 -172.0(5) . . . . ?
C9 C10 C15 C16 10.9(9) . . . . ?
C13 C14 C15 C10 -1.4(10) . . . . ?
C13 C14 C15 C16 173.2(6) . . . . ?
C10 C15 C16 N1 -36.8(8) . . . . ?
C14 C15 C16 N1 148.4(6) . . . . ?
C10 C15 C16 C17 -156.8(6) . . . . ?
C14 C15 C16 C17 28.4(8) . . . . ?
C10 C15 C16 C18 83.3(6) . . . . ?
C14 C15 C16 C18 -91.5(7) . . . . ?
N1 C16 C17 N2 -141(4) . . . . ?
C15 C16 C17 N2 -22(4) . . . . ?
C18 C16 C17 N2 96(4) . . . . ?
N1 C16 C18 C19 177.2(5) . . . . ?
C17 C16 C18 C19 -59.7(6) . . . . ?
C15 C16 C18 C19 57.8(6) . . . . ?
N1 C16 C18 C25 -47.9(8) . . . . ?
C17 C16 C18 C25 75.2(7) . . . . ?
C15 C16 C18 C25 -167.3(6) . . . . ?
C25 C18 C19 C20 122.1(7) . . . . ?
C16 C18 C19 C20 -104.0(7) . . . . ?
C25 C18 C19 C24 -59.3(8) . . . . ?
C16 C18 C19 C24 74.5(7) . . . . ?
C24 C19 C20 C21 0.1(10) . . . . ?
C18 C19 C20 C21 178.7(6) . . . . ?
C19 C20 C21 C22 -0.8(11) . . . . ?
C20 C21 C22 C23 1.0(13) . . . . ?
C21 C22 C23 C24 -0.5(12) . . . . ?
C22 C23 C24 C19 -0.2(11) . . . . ?
C20 C19 C24 C23 0.3(10) . . . . ?
C18 C19 C24 C23 -178.2(6) . . . . ?
C19 C18 C25 C26 -132.8(8) . . . . ?
C16 C18 C25 C26 92.9(8) . . . . ?
C19 C18 C25 C27 47.5(9) . . . . ?
C16 C18 C25 C27 -86.7(8) . . . . ?
C26 C25 C27 N3 81(29) . . . . ?
C18 C25 C27 N3 -99(29) . . . . ?
O1 C7 N1 C8 156.1(6) . . . . ?
C6 C7 N1 C8 -23.9(8) . . . . ?
O1 C7 N1 C16 -7.9(9) . . . . ?
C6 C7 N1 C16 172.1(5) . . . . ?
C9 C8 N1 C7 171.5(6) . . . . ?
C9 C8 N1 C16 -24.1(8) . . . . ?
C17 C16 N1 C7 -33.8(7) . . . . ?
C15 C16 N1 C7 -152.1(5) . . . . ?
C18 C16 N1 C7 89.9(7) . . . . ?
C17 C16 N1 C8 161.3(5) . . . . ?
C15 C16 N1 C8 43.0(7) . . . . ?
C18 C16 N1 C8 -74.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_9q74c
_database_code_depnum_ccdc_archive 'CCDC 1049136'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H24 N2 O S'
_chemical_formula_sum            'C32 H24 N2 O S'
_chemical_formula_weight         484.59

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.4724(19)
_cell_length_b                   12.292(3)
_cell_length_c                   12.563(3)
_cell_angle_alpha                104.00(3)
_cell_angle_beta                 109.97(3)
_cell_angle_gamma                102.72(3)
_cell_volume                     1258.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9060
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             508
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9799
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12455
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5714
_reflns_number_gt                3775
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1079P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5714
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1836
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6378(3) 0.0771(2) 0.1502(2) 0.0468(6) Uani 1 1 d . . .
H1 H 0.7041 0.0683 0.1110 0.056 Uiso 1 1 calc R . .
C2 C 0.5937(3) -0.0080(2) 0.1946(2) 0.0481(6) Uani 1 1 d . . .
H2 H 0.6275 -0.0738 0.1844 0.058 Uiso 1 1 calc R . .
C3 C 0.4955(2) 0.0046(2) 0.25686(19) 0.0423(5) Uani 1 1 d . . .
C4 C 0.4432(3) -0.0798(2) 0.3065(2) 0.0543(7) Uani 1 1 d . . .
H4 H 0.4737 -0.1472 0.2987 0.065 Uiso 1 1 calc R . .
C5 C 0.3492(3) -0.0632(3) 0.3653(3) 0.0622(8) Uani 1 1 d . . .
H5 H 0.3156 -0.1194 0.3972 0.075 Uiso 1 1 calc R . .
C6 C 0.3023(3) 0.0375(2) 0.3783(2) 0.0542(6) Uani 1 1 d . . .
H6 H 0.2383 0.0479 0.4193 0.065 Uiso 1 1 calc R . .
C7 C 0.3494(3) 0.1208(2) 0.3315(2) 0.0458(5) Uani 1 1 d . . .
H7 H 0.3174 0.1875 0.3410 0.055 Uiso 1 1 calc R . .
C8 C 0.4466(2) 0.10632(19) 0.26860(18) 0.0375(5) Uani 1 1 d . . .
C9 C 0.4981(2) 0.18818(19) 0.21482(18) 0.0359(5) Uani 1 1 d . . .
C10 C 0.4383(2) 0.29359(18) 0.21595(18) 0.0338(4) Uani 1 1 d . . .
H10 H 0.4515 0.3314 0.2985 0.041 Uiso 1 1 calc R . .
C11 C 0.2598(2) 0.25141(19) 0.13384(19) 0.0370(5) Uani 1 1 d . . .
C12 C 0.1941(3) 0.1603(2) 0.0228(2) 0.0506(6) Uani 1 1 d . . .
H12 H 0.2593 0.1249 -0.0033 0.061 Uiso 1 1 calc R . .
C13 C 0.0321(3) 0.1216(3) -0.0492(3) 0.0662(8) Uani 1 1 d . . .
H13 H -0.0106 0.0611 -0.1237 0.079 Uiso 1 1 calc R . .
C14 C -0.0660(3) 0.1727(3) -0.0107(3) 0.0686(9) Uani 1 1 d . . .
H14 H -0.1748 0.1462 -0.0589 0.082 Uiso 1 1 calc R . .
C15 C -0.0025(3) 0.2625(3) 0.0985(3) 0.0645(8) Uani 1 1 d . . .
H15 H -0.0681 0.2973 0.1247 0.077 Uiso 1 1 calc R . .
C16 C 0.1597(3) 0.3014(2) 0.1701(2) 0.0488(6) Uani 1 1 d . . .
H16 H 0.2019 0.3626 0.2440 0.059 Uiso 1 1 calc R . .
C17 C 0.5395(2) 0.38856(18) 0.18400(18) 0.0344(5) Uani 1 1 d . . .
C18 C 0.5097(3) 0.3390(2) 0.0556(2) 0.0431(5) Uani 1 1 d . . .
C19 C 0.7179(2) 0.42784(19) 0.27275(18) 0.0351(5) Uani 1 1 d . . .
C20 C 0.8487(2) 0.4940(2) 0.2481(2) 0.0393(5) Uani 1 1 d . . .
C21 C 0.8260(3) 0.5246(2) 0.1452(2) 0.0522(6) Uani 1 1 d . . .
H21 H 0.7237 0.5031 0.0857 0.063 Uiso 1 1 calc R . .
C22 C 0.9554(3) 0.5868(3) 0.1316(3) 0.0660(8) Uani 1 1 d . . .
H22 H 0.9396 0.6066 0.0625 0.079 Uiso 1 1 calc R . .
C23 C 1.1072(3) 0.6197(3) 0.2193(3) 0.0695(9) Uani 1 1 d . . .
H23 H 1.1940 0.6590 0.2082 0.083 Uiso 1 1 calc R . .
C24 C 1.1304(3) 0.5943(3) 0.3237(3) 0.0647(8) Uani 1 1 d . . .
H24 H 1.2323 0.6201 0.3849 0.078 Uiso 1 1 calc R . .
C25 C 1.0022(3) 0.5305(2) 0.3376(2) 0.0484(6) Uani 1 1 d . . .
H25 H 1.0189 0.5118 0.4073 0.058 Uiso 1 1 calc R . .
C26 C 0.4870(2) 0.50134(19) 0.1961(2) 0.0420(5) Uani 1 1 d . . .
H26A H 0.3741 0.4764 0.1450 0.050 Uiso 1 1 calc R . .
H26B H 0.5428 0.5528 0.1653 0.050 Uiso 1 1 calc R . .
C27 C 0.7220(3) 0.6825(2) 0.4087(2) 0.0408(5) Uani 1 1 d . . .
C28 C 0.7736(3) 0.7561(2) 0.3521(2) 0.0500(6) Uani 1 1 d . . .
H28 H 0.7037 0.7542 0.2782 0.060 Uiso 1 1 calc R . .
C29 C 0.9288(3) 0.8323(3) 0.4055(3) 0.0664(8) Uani 1 1 d . . .
H29 H 0.9637 0.8804 0.3666 0.080 Uiso 1 1 calc R . .
C30 C 1.0316(3) 0.8374(3) 0.5154(3) 0.0743(9) Uani 1 1 d . . .
H30 H 1.1353 0.8902 0.5517 0.089 Uiso 1 1 calc R . .
C31 C 0.9817(3) 0.7645(3) 0.5724(3) 0.0715(9) Uani 1 1 d . . .
H31 H 1.0517 0.7679 0.6470 0.086 Uiso 1 1 calc R . .
C32 C 0.8268(3) 0.6861(3) 0.5184(2) 0.0542(6) Uani 1 1 d . . .
H32 H 0.7935 0.6358 0.5561 0.065 Uiso 1 1 calc R . .
N1 N 0.5910(2) 0.17516(17) 0.15951(17) 0.0424(4) Uani 1 1 d . . .
N2 N 0.4770(3) 0.3061(2) -0.04546(18) 0.0625(6) Uani 1 1 d . . .
O1 O 0.74727(17) 0.40965(15) 0.36717(13) 0.0454(4) Uani 1 1 d . . .
S1 S 0.52118(7) 0.58748(6) 0.34657(6) 0.0493(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.352(4) . ?
C1 N1 1.366(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.415(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.418(3) . ?
C3 C8 1.418(3) . ?
C4 C5 1.354(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.416(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.430(3) . ?
C9 N1 1.307(3) . ?
C9 C10 1.523(3) . ?
C10 C11 1.534(3) . ?
C10 C17 1.562(3) . ?
C10 H10 0.9800 . ?
C11 C16 1.378(3) . ?
C11 C12 1.390(3) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.480(3) . ?
C17 C19 1.558(3) . ?
C17 C26 1.564(3) . ?
C18 N2 1.140(3) . ?
C19 O1 1.210(2) . ?
C19 C20 1.493(3) . ?
C20 C25 1.390(3) . ?
C20 C21 1.393(3) . ?
C21 C22 1.382(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 S1 1.806(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C32 1.380(3) . ?
C27 C28 1.384(3) . ?
C27 S1 1.777(2) . ?
C28 C29 1.380(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9300 . ?
C32 H32 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
C2 C1 N1 124.1(2) . . ?
C2 C1 H1 118.0 . . ?
N1 C1 H1 118.0 . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 123.1(2) . . ?
C2 C3 C8 117.9(2) . . ?
C4 C3 C8 119.0(2) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 118.7(2) . . ?
C7 C8 C9 123.8(2) . . ?
C3 C8 C9 117.6(2) . . ?
N1 C9 C8 123.1(2) . . ?
N1 C9 C10 117.10(19) . . ?
C8 C9 C10 119.74(19) . . ?
C9 C10 C11 110.60(17) . . ?
C9 C10 C17 111.61(17) . . ?
C11 C10 C17 112.58(17) . . ?
C9 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C17 C10 H10 107.2 . . ?
C16 C11 C12 118.2(2) . . ?
C16 C11 C10 120.5(2) . . ?
C12 C11 C10 121.2(2) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 121.4(3) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C19 113.54(18) . . ?
C18 C17 C10 109.02(17) . . ?
C19 C17 C10 109.16(16) . . ?
C18 C17 C26 105.70(18) . . ?
C19 C17 C26 108.05(16) . . ?
C10 C17 C26 111.36(18) . . ?
N2 C18 C17 173.8(3) . . ?
O1 C19 C20 120.44(19) . . ?
O1 C19 C17 117.45(19) . . ?
C20 C19 C17 121.94(18) . . ?
C25 C20 C21 118.8(2) . . ?
C25 C20 C19 116.5(2) . . ?
C21 C20 C19 124.6(2) . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C17 C26 S1 116.11(15) . . ?
C17 C26 H26A 108.3 . . ?
S1 C26 H26A 108.3 . . ?
C17 C26 H26B 108.3 . . ?
S1 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C32 C27 C28 119.5(2) . . ?
C32 C27 S1 118.9(2) . . ?
C28 C27 S1 121.61(17) . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.1(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C9 N1 C1 118.3(2) . . ?
C27 S1 C26 103.57(11) . . ?

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
N1 C1 C2 C3 -1.3(4) . . . . ?
C1 C2 C3 C4 180.0(2) . . . . ?
C1 C2 C3 C8 0.6(3) . . . . ?
C2 C3 C4 C5 180.0(2) . . . . ?
C8 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C3 -0.8(3) . . . . ?
C6 C7 C8 C9 178.6(2) . . . . ?
C2 C3 C8 C7 -179.48(19) . . . . ?
C4 C3 C8 C7 1.1(3) . . . . ?
C2 C3 C8 C9 1.0(3) . . . . ?
C4 C3 C8 C9 -178.42(18) . . . . ?
C7 C8 C9 N1 178.3(2) . . . . ?
C3 C8 C9 N1 -2.2(3) . . . . ?
C7 C8 C9 C10 -4.3(3) . . . . ?
C3 C8 C9 C10 175.12(17) . . . . ?
N1 C9 C10 C11 109.0(2) . . . . ?
C8 C9 C10 C11 -68.5(2) . . . . ?
N1 C9 C10 C17 -17.2(3) . . . . ?
C8 C9 C10 C17 165.31(17) . . . . ?
C9 C10 C11 C16 138.1(2) . . . . ?
C17 C10 C11 C16 -96.3(2) . . . . ?
C9 C10 C11 C12 -40.3(3) . . . . ?
C17 C10 C11 C12 85.3(3) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
C10 C11 C12 C13 178.7(2) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C12 C11 C16 C15 0.1(4) . . . . ?
C10 C11 C16 C15 -178.3(2) . . . . ?
C14 C15 C16 C11 -0.2(4) . . . . ?
C9 C10 C17 C18 68.7(2) . . . . ?
C11 C10 C17 C18 -56.4(2) . . . . ?
C9 C10 C17 C19 -55.9(2) . . . . ?
C11 C10 C17 C19 179.04(17) . . . . ?
C9 C10 C17 C26 -175.11(16) . . . . ?
C11 C10 C17 C26 59.8(2) . . . . ?
C19 C17 C18 N2 -142(2) . . . . ?
C10 C17 C18 N2 97(2) . . . . ?
C26 C17 C18 N2 -23(2) . . . . ?
C18 C17 C19 O1 -141.9(2) . . . . ?
C10 C17 C19 O1 -20.1(3) . . . . ?
C26 C17 C19 O1 101.2(2) . . . . ?
C18 C17 C19 C20 42.8(3) . . . . ?
C10 C17 C19 C20 164.62(19) . . . . ?
C26 C17 C19 C20 -74.1(2) . . . . ?
O1 C19 C20 C25 1.0(3) . . . . ?
C17 C19 C20 C25 176.2(2) . . . . ?
O1 C19 C20 C21 -176.5(2) . . . . ?
C17 C19 C20 C21 -1.4(4) . . . . ?
C25 C20 C21 C22 2.0(4) . . . . ?
C19 C20 C21 C22 179.5(2) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C24 -2.4(5) . . . . ?
C22 C23 C24 C25 3.4(5) . . . . ?
C23 C24 C25 C20 -1.7(4) . . . . ?
C21 C20 C25 C24 -1.0(4) . . . . ?
C19 C20 C25 C24 -178.7(2) . . . . ?
C18 C17 C26 S1 -176.20(14) . . . . ?
C19 C17 C26 S1 -54.3(2) . . . . ?
C10 C17 C26 S1 65.5(2) . . . . ?
C32 C27 C28 C29 0.0(4) . . . . ?
S1 C27 C28 C29 177.3(2) . . . . ?
C27 C28 C29 C30 -1.3(5) . . . . ?
C28 C29 C30 C31 1.4(5) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C28 C27 C32 C31 1.2(4) . . . . ?
S1 C27 C32 C31 -176.2(2) . . . . ?
C30 C31 C32 C27 -1.1(4) . . . . ?
C8 C9 N1 C1 1.7(3) . . . . ?
C10 C9 N1 C1 -175.76(17) . . . . ?
C2 C1 N1 C9 0.1(3) . . . . ?
C32 C27 S1 C26 -127.5(2) . . . . ?
C28 C27 S1 C26 55.2(2) . . . . ?
C17 C26 S1 C27 84.84(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.095
