# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1518494'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 N2'
_chemical_formula_sum            'C26 H22 N2'
_chemical_formula_weight         362.46

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   19.746(8)
_cell_length_b                   11.173(4)
_cell_length_c                   9.393(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2072.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    38
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      9.94

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Bruker P4 diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1970
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         24.50
_reflns_number_total             1650
_reflns_number_gt                1160
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0307P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_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   2(6)
_refine_ls_number_reflns         1650
_refine_ls_number_parameters     253
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_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
N1 N 0.3319(3) 0.4520(5) -0.1757(5) 0.0850(17) Uani 1 1 d . . .
C2 C 0.3374(3) 0.4344(5) -0.0348(6) 0.0667(18) Uani 1 1 d . . .
H2 H 0.3192 0.3643 0.0025 0.080 Uiso 1 1 calc R . .
C3 C 0.3683(3) 0.5135(5) 0.0595(6) 0.0417(14) Uani 1 1 d . . .
C4 C 0.3919(3) 0.6191(5) 0.0012(6) 0.0552(16) Uani 1 1 d . . .
H4 H 0.4114 0.6768 0.0596 0.066 Uiso 1 1 calc R . .
C5 C 0.3865(3) 0.6393(5) -0.1436(6) 0.0578(17) Uani 1 1 d . . .
H5 H 0.4034 0.7094 -0.1836 0.069 Uiso 1 1 calc R . .
C6 C 0.3560(3) 0.5544(5) -0.2270(6) 0.0717(18) Uani 1 1 d . . .
H6 H 0.3521 0.5690 -0.3241 0.086 Uiso 1 1 calc R . .
C7 C 0.3726(2) 0.4856(4) 0.2147(6) 0.0384(13) Uani 1 1 d . . .
C8 C 0.3903(2) 0.5873(4) 0.3124(5) 0.0427(13) Uani 1 1 d . . .
C9 C 0.3461(3) 0.6847(5) 0.3277(6) 0.0585(15) Uani 1 1 d . . .
H9 H 0.3054 0.6862 0.2781 0.070 Uiso 1 1 calc R . .
C10 C 0.3634(3) 0.7794(5) 0.4173(8) 0.0740(18) Uani 1 1 d . . .
H10 H 0.3344 0.8445 0.4261 0.089 Uiso 1 1 calc R . .
C11 C 0.4228(4) 0.7773(6) 0.4927(7) 0.076(2) Uani 1 1 d . . .
H11 H 0.4335 0.8401 0.5536 0.091 Uiso 1 1 calc R . .
C12 C 0.4664(3) 0.6826(6) 0.4784(7) 0.0661(17) Uani 1 1 d . . .
H12 H 0.5069 0.6816 0.5290 0.079 Uiso 1 1 calc R . .
C13 C 0.4503(3) 0.5883(5) 0.3885(5) 0.0527(14) Uani 1 1 d . . .
H13 H 0.4803 0.5246 0.3792 0.063 Uiso 1 1 calc R . .
N7 N 0.36252(19) 0.3774(4) 0.2527(4) 0.0455(11) Uani 1 1 d . . .
C14 C 0.3586(2) 0.3455(4) 0.4052(6) 0.0426(13) Uani 1 1 d . . .
H14 H 0.3657 0.4179 0.4623 0.051 Uiso 1 1 calc R . .
C15 C 0.4128(2) 0.2543(4) 0.4435(5) 0.0395(13) Uani 1 1 d . . .
C16 C 0.4376(2) 0.2539(5) 0.5808(6) 0.0489(14) Uani 1 1 d . . .
H16 H 0.4212 0.3089 0.6467 0.059 Uiso 1 1 calc R . .
C17 C 0.4871(3) 0.1715(5) 0.6217(7) 0.0549(15) Uani 1 1 d . . .
H17 H 0.5033 0.1712 0.7147 0.066 Uiso 1 1 calc R . .
C18 C 0.5121(3) 0.0908(5) 0.5246(7) 0.0628(16) Uani 1 1 d . . .
H18 H 0.5450 0.0360 0.5517 0.075 Uiso 1 1 calc R . .
C19 C 0.4881(3) 0.0914(5) 0.3871(7) 0.0705(18) Uani 1 1 d . . .
H19 H 0.5052 0.0371 0.3211 0.085 Uiso 1 1 calc R . .
C20 C 0.4386(3) 0.1728(4) 0.3465(6) 0.0599(16) Uani 1 1 d . . .
H20 H 0.4226 0.1725 0.2534 0.072 Uiso 1 1 calc R . .
C21 C 0.2859(2) 0.2979(4) 0.4323(6) 0.0591(16) Uani 1 1 d . . .
H21A H 0.2758 0.2341 0.3656 0.071 Uiso 1 1 calc R . .
H21B H 0.2829 0.2654 0.5279 0.071 Uiso 1 1 calc R . .
C22 C 0.2349(2) 0.3985(5) 0.4148(7) 0.0509(14) Uani 1 1 d . . .
C23 C 0.2202(3) 0.4750(5) 0.5258(7) 0.0628(17) Uani 1 1 d . . .
H23 H 0.2372 0.4585 0.6160 0.075 Uiso 1 1 calc R . .
C24 C 0.1802(3) 0.5768(5) 0.5054(7) 0.0689(18) Uani 1 1 d . . .
H24 H 0.1723 0.6293 0.5803 0.083 Uiso 1 1 calc R . .
C25 C 0.1527(3) 0.5985(5) 0.3727(7) 0.0690(18) Uani 1 1 d . . .
H25 H 0.1256 0.6656 0.3585 0.083 Uiso 1 1 calc R . .
C26 C 0.1650(3) 0.5217(5) 0.2616(7) 0.0666(18) Uani 1 1 d . . .
H26 H 0.1460 0.5361 0.1726 0.080 Uiso 1 1 calc R . .
C27 C 0.2061(3) 0.4220(5) 0.2832(6) 0.0591(16) Uani 1 1 d . . .
H27 H 0.2143 0.3702 0.2077 0.071 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
N1 C6 1.330(7) . ?
N1 C2 1.342(6) . ?
C2 C3 1.392(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(7) . ?
C3 C7 1.493(7) . ?
C4 C5 1.383(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N7 1.276(5) . ?
C7 C8 1.502(6) . ?
C8 C13 1.384(6) . ?
C8 C9 1.402(6) . ?
C9 C10 1.395(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
N7 C14 1.478(6) . ?
C14 C15 1.521(6) . ?
C14 C21 1.553(6) . ?
C14 H14 0.9800 . ?
C15 C16 1.379(7) . ?
C15 C20 1.385(6) . ?
C16 C17 1.398(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.518(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.379(7) . ?
C22 C27 1.386(7) . ?
C23 C24 1.398(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.393(7) . ?
C26 H26 0.9300 . ?
C27 H27 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
C6 N1 C2 117.0(5) . . ?
N1 C2 C3 124.7(5) . . ?
N1 C2 H2 117.6 . . ?
C3 C2 H2 117.6 . . ?
C4 C3 C2 116.0(5) . . ?
C4 C3 C7 123.1(5) . . ?
C2 C3 C7 120.9(5) . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 118.9(6) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N1 C6 C5 123.1(5) . . ?
N1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
N7 C7 C3 117.6(4) . . ?
N7 C7 C8 125.6(5) . . ?
C3 C7 C8 116.8(4) . . ?
C13 C8 C9 118.3(5) . . ?
C13 C8 C7 121.4(4) . . ?
C9 C8 C7 120.3(4) . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.0(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.1(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 121.1(5) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C7 N7 C14 120.5(4) . . ?
N7 C14 C15 110.8(4) . . ?
N7 C14 C21 106.8(4) . . ?
C15 C14 C21 112.5(4) . . ?
N7 C14 H14 108.9 . . ?
C15 C14 H14 108.9 . . ?
C21 C14 H14 108.9 . . ?
C16 C15 C20 118.9(5) . . ?
C16 C15 C14 118.2(5) . . ?
C20 C15 C14 122.9(5) . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.9(6) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.6(5) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C14 110.0(4) . . ?
C22 C21 H21A 109.7 . . ?
C14 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C14 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C27 118.0(5) . . ?
C23 C22 C21 121.1(6) . . ?
C27 C22 C21 120.7(6) . . ?
C22 C23 C24 121.3(6) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.5(6) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C22 C27 C26 121.4(6) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?

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 N1 C2 C3 -2.1(10) . . . . ?
N1 C2 C3 C4 2.9(9) . . . . ?
N1 C2 C3 C7 -179.4(6) . . . . ?
C2 C3 C4 C5 -2.5(8) . . . . ?
C7 C3 C4 C5 179.8(5) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
C2 N1 C6 C5 1.1(10) . . . . ?
C4 C5 C6 N1 -0.9(9) . . . . ?
C4 C3 C7 N7 -165.8(5) . . . . ?
C2 C3 C7 N7 16.7(7) . . . . ?
C4 C3 C7 C8 12.7(7) . . . . ?
C2 C3 C7 C8 -164.9(5) . . . . ?
N7 C7 C8 C13 63.7(7) . . . . ?
C3 C7 C8 C13 -114.5(5) . . . . ?
N7 C7 C8 C9 -116.7(6) . . . . ?
C3 C7 C8 C9 65.0(6) . . . . ?
C13 C8 C9 C10 0.3(7) . . . . ?
C7 C8 C9 C10 -179.2(5) . . . . ?
C8 C9 C10 C11 -1.1(9) . . . . ?
C9 C10 C11 C12 1.2(9) . . . . ?
C10 C11 C12 C13 -0.6(9) . . . . ?
C9 C8 C13 C12 0.4(7) . . . . ?
C7 C8 C13 C12 179.9(5) . . . . ?
C11 C12 C13 C8 -0.2(8) . . . . ?
C3 C7 N7 C14 -173.4(4) . . . . ?
C8 C7 N7 C14 8.4(7) . . . . ?
C7 N7 C14 C15 -120.7(5) . . . . ?
C7 N7 C14 C21 116.5(5) . . . . ?
N7 C14 C15 C16 151.0(4) . . . . ?
C21 C14 C15 C16 -89.5(6) . . . . ?
N7 C14 C15 C20 -28.4(6) . . . . ?
C21 C14 C15 C20 91.1(6) . . . . ?
C20 C15 C16 C17 -0.9(7) . . . . ?
C14 C15 C16 C17 179.7(4) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C17 C18 C19 C20 -0.4(9) . . . . ?
C16 C15 C20 C19 0.5(8) . . . . ?
C14 C15 C20 C19 179.9(5) . . . . ?
C18 C19 C20 C15 0.1(9) . . . . ?
N7 C14 C21 C22 -67.2(5) . . . . ?
C15 C14 C21 C22 171.1(5) . . . . ?
C14 C21 C22 C23 -85.0(6) . . . . ?
C14 C21 C22 C27 89.6(6) . . . . ?
C27 C22 C23 C24 -3.2(8) . . . . ?
C21 C22 C23 C24 171.6(5) . . . . ?
C22 C23 C24 C25 2.7(8) . . . . ?
C23 C24 C25 C26 -0.7(9) . . . . ?
C24 C25 C26 C27 -0.6(8) . . . . ?
C23 C22 C27 C26 1.8(8) . . . . ?
C21 C22 C27 C26 -172.9(4) . . . . ?
C25 C26 C27 C22 0.0(8) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.032
####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1518495'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H21 N S'
_chemical_formula_sum            'C25 H21 N S'
_chemical_formula_weight         367.49

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   32.437(5)
_cell_length_b                   7.6263(17)
_cell_length_c                   33.681(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.332(14)
_cell_angle_gamma                90.00
_cell_volume                     8244(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    42
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      11.20

_exptl_crystal_description       'elongated plates'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3104
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Bruker P4 diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8919
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7238
_reflns_number_gt                3077
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.1071P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7238
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2394
_refine_ls_wR_factor_gt          0.1764
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.000
_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
S1A S 0.29354(5) 0.63802(19) 0.22932(4) 0.0769(5) Uani 1 1 d . . .
C2A C 0.32678(14) 0.4812(6) 0.25196(14) 0.0521(12) Uani 1 1 d . . .
C3A C 0.32944(15) 0.4914(6) 0.29329(13) 0.0545(12) Uani 1 1 d . . .
H3A H 0.3455 0.4154 0.3108 0.065 Uiso 1 1 calc R . .
C4A C 0.30573(19) 0.6268(8) 0.30614(19) 0.0813(17) Uani 1 1 d . . .
H4A H 0.3048 0.6531 0.3330 0.098 Uiso 1 1 calc R . .
C5A C 0.28433(18) 0.7151(8) 0.2752(2) 0.0837(18) Uani 1 1 d . . .
H5A H 0.2665 0.8079 0.2784 0.100 Uiso 1 1 calc R . .
C7A C 0.34854(13) 0.3613(6) 0.22752(14) 0.0481(12) Uani 1 1 d . . .
N7A N 0.33916(11) 0.3691(5) 0.18894(11) 0.0525(10) Uani 1 1 d . . .
C8A C 0.37928(14) 0.2399(6) 0.25054(13) 0.0504(12) Uani 1 1 d . . .
C9A C 0.42132(16) 0.2806(7) 0.25919(14) 0.0654(14) Uani 1 1 d . . .
H9A H 0.4313 0.3849 0.2499 0.078 Uiso 1 1 calc R . .
C10A C 0.44850(18) 0.1649(10) 0.28180(16) 0.0825(18) Uani 1 1 d . . .
H10A H 0.4768 0.1909 0.2870 0.099 Uiso 1 1 calc R . .
C11A C 0.4338(2) 0.0128(10) 0.29647(17) 0.0868(19) Uani 1 1 d . . .
H11A H 0.4520 -0.0630 0.3119 0.104 Uiso 1 1 calc R . .
C12A C 0.3929(2) -0.0264(9) 0.28840(19) 0.0917(19) Uani 1 1 d . . .
H12A H 0.3829 -0.1296 0.2982 0.110 Uiso 1 1 calc R . .
C13A C 0.36609(17) 0.0855(7) 0.26576(16) 0.0700(15) Uani 1 1 d . . .
H13A H 0.3380 0.0562 0.2605 0.084 Uiso 1 1 calc R . .
C14A C 0.36231(14) 0.2662(6) 0.16299(12) 0.0506(12) Uani 1 1 d . . .
H14A H 0.3857 0.2081 0.1796 0.061 Uiso 1 1 calc R . .
C15A C 0.33477(15) 0.1279(6) 0.14016(13) 0.0525(12) Uani 1 1 d . . .
C16A C 0.34808(19) 0.0361(8) 0.10909(17) 0.0867(19) Uani 1 1 d . . .
H16A H 0.3739 0.0620 0.1017 0.104 Uiso 1 1 calc R . .
C17A C 0.3240(2) -0.0925(9) 0.08894(17) 0.094(2) Uani 1 1 d . . .
H17A H 0.3334 -0.1506 0.0677 0.112 Uiso 1 1 calc R . .
C18A C 0.28647(19) -0.1359(8) 0.09980(17) 0.0807(17) Uani 1 1 d . . .
H18A H 0.2702 -0.2231 0.0860 0.097 Uiso 1 1 calc R . .
C19A C 0.27313(18) -0.0514(8) 0.1306(2) 0.0902(19) Uani 1 1 d . . .
H19A H 0.2475 -0.0799 0.1382 0.108 Uiso 1 1 calc R . .
C20A C 0.29753(18) 0.0780(7) 0.15112(17) 0.0785(17) Uani 1 1 d . . .
H20A H 0.2883 0.1324 0.1729 0.094 Uiso 1 1 calc R . .
C21A C 0.37956(16) 0.3969(7) 0.13453(13) 0.0636(14) Uani 1 1 d . . .
H21A H 0.3936 0.3326 0.1156 0.076 Uiso 1 1 calc R . .
H21B H 0.3566 0.4609 0.1195 0.076 Uiso 1 1 calc R . .
C22A C 0.40969(16) 0.5253(7) 0.15727(13) 0.0572(13) Uani 1 1 d . . .
C23A C 0.45179(18) 0.4868(8) 0.16638(16) 0.0716(15) Uani 1 1 d . . .
H23A H 0.4620 0.3824 0.1574 0.086 Uiso 1 1 calc R . .
C24A C 0.47898(19) 0.6032(11) 0.1889(2) 0.093(2) Uani 1 1 d . . .
H24A H 0.5072 0.5769 0.1951 0.111 Uiso 1 1 calc R . .
C25A C 0.4636(2) 0.7554(10) 0.20180(18) 0.094(2) Uani 1 1 d . . .
H25A H 0.4816 0.8337 0.2167 0.113 Uiso 1 1 calc R . .
C26A C 0.4225(2) 0.7960(8) 0.19337(17) 0.0891(19) Uani 1 1 d . . .
H26A H 0.4125 0.9006 0.2025 0.107 Uiso 1 1 calc R . .
C27A C 0.39567(18) 0.6808(7) 0.17120(15) 0.0702(15) Uani 1 1 d . . .
H27A H 0.3675 0.7087 0.1655 0.084 Uiso 1 1 calc R . .
S1B S 0.15625(5) 0.5505(2) 0.11720(5) 0.0881(6) Uani 1 1 d . . .
C2B C 0.17558(15) 0.4033(6) 0.08625(13) 0.0537(12) Uani 1 1 d . . .
C3B C 0.21773(15) 0.3715(7) 0.09807(13) 0.0570(13) Uani 1 1 d . . .
H3B H 0.2335 0.2944 0.0851 0.068 Uiso 1 1 calc R . .
C4B C 0.23351(17) 0.4708(7) 0.13221(15) 0.0683(15) Uani 1 1 d . . .
H4B H 0.2611 0.4671 0.1445 0.082 Uiso 1 1 calc R . .
C5B C 0.20408(19) 0.5713(8) 0.14482(16) 0.0785(17) Uani 1 1 d . . .
H5B H 0.2094 0.6459 0.1668 0.094 Uiso 1 1 calc R . .
N7B N 0.11140(13) 0.3924(5) 0.04266(11) 0.0605(11) Uani 1 1 d . . .
C7B C 0.14740(16) 0.3258(6) 0.05200(13) 0.0526(12) Uani 1 1 d . . .
C8B C 0.16507(14) 0.1721(8) 0.03204(14) 0.0623(14) Uani 1 1 d . . .
C9B C 0.16581(19) 0.0072(9) 0.04934(19) 0.0855(18) Uani 1 1 d . . .
H9B H 0.1546 -0.0079 0.0730 0.103 Uiso 1 1 calc R . .
C10B C 0.1827(2) -0.1347(10) 0.0324(3) 0.117(3) Uani 1 1 d . . .
H10B H 0.1834 -0.2450 0.0442 0.140 Uiso 1 1 calc R . .
C11B C 0.1984(3) -0.1077(17) -0.0023(3) 0.136(4) Uani 1 1 d . . .
H11B H 0.2094 -0.2043 -0.0139 0.164 Uiso 1 1 calc R . .
C12B C 0.1994(3) 0.0485(17) -0.0215(3) 0.145(4) Uani 1 1 d . . .
H12B H 0.2112 0.0596 -0.0450 0.174 Uiso 1 1 calc R . .
C13B C 0.1811(2) 0.1960(12) -0.0037(2) 0.115(2) Uani 1 1 d . . .
H13B H 0.1800 0.3056 -0.0160 0.139 Uiso 1 1 calc R . .
C14B C 0.08152(14) 0.3141(7) 0.01094(13) 0.0580(13) Uani 1 1 d . . .
H14B H 0.0932 0.2059 0.0015 0.070 Uiso 1 1 calc R . .
C15B C 0.07035(15) 0.4372(7) -0.02379(15) 0.0621(14) Uani 1 1 d . . .
C16B C 0.04619(16) 0.3790(8) -0.05921(15) 0.0742(16) Uani 1 1 d . . .
H16B H 0.0378 0.2623 -0.0612 0.089 Uiso 1 1 calc R . .
C17B C 0.03442(19) 0.4903(11) -0.09130(17) 0.091(2) Uani 1 1 d . . .
H17B H 0.0182 0.4485 -0.1144 0.109 Uiso 1 1 calc R . .
C18B C 0.0467(2) 0.6615(11) -0.0889(2) 0.095(2) Uani 1 1 d . . .
H18B H 0.0389 0.7364 -0.1105 0.114 Uiso 1 1 calc R . .
C19B C 0.0703(2) 0.7227(9) -0.0552(2) 0.097(2) Uani 1 1 d . . .
H19B H 0.0788 0.8393 -0.0538 0.116 Uiso 1 1 calc R . .
C20B C 0.08184(18) 0.6120(8) -0.02244(17) 0.0795(17) Uani 1 1 d . . .
H20B H 0.0975 0.6565 0.0007 0.095 Uiso 1 1 calc R . .
C21B C 0.04241(14) 0.2703(7) 0.03038(14) 0.0671(15) Uani 1 1 d . . .
H21C H 0.0324 0.3762 0.0418 0.081 Uiso 1 1 calc R . .
H21D H 0.0206 0.2279 0.0099 0.081 Uiso 1 1 calc R . .
C22B C 0.05138(14) 0.1326(7) 0.06307(15) 0.0584(13) Uani 1 1 d . . .
C23B C 0.05114(16) -0.0429(8) 0.05334(18) 0.0757(16) Uani 1 1 d . . .
H23B H 0.0441 -0.0767 0.0267 0.091 Uiso 1 1 calc R . .
C24B C 0.06125(19) -0.1702(8) 0.0825(2) 0.095(2) Uani 1 1 d . . .
H24B H 0.0610 -0.2880 0.0753 0.114 Uiso 1 1 calc R . .
C25B C 0.0716(2) -0.1223(11) 0.1220(2) 0.092(2) Uani 1 1 d . . .
H25B H 0.0782 -0.2068 0.1418 0.111 Uiso 1 1 calc R . .
C26B C 0.0721(2) 0.0505(11) 0.13154(18) 0.092(2) Uani 1 1 d . . .
H26B H 0.0795 0.0837 0.1582 0.111 Uiso 1 1 calc R . .
C27B C 0.06196(17) 0.1783(8) 0.10278(16) 0.0773(16) Uani 1 1 d . . .
H27B H 0.0623 0.2957 0.1102 0.093 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
S1A C2A 1.714(5) . ?
S1A C5A 1.721(6) . ?
C2A C3A 1.384(6) . ?
C2A C7A 1.476(6) . ?
C3A C4A 1.393(7) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.345(8) . ?
C4A H4A 0.9300 . ?
C5A H5A 0.9300 . ?
C7A N7A 1.292(5) . ?
C7A C8A 1.493(6) . ?
N7A C14A 1.461(5) . ?
C8A C13A 1.377(6) . ?
C8A C9A 1.388(6) . ?
C9A C10A 1.393(7) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.374(8) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.347(8) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.369(8) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
C14A C15A 1.517(6) . ?
C14A C21A 1.543(6) . ?
C14A H14A 0.9800 . ?
C15A C20A 1.367(7) . ?
C15A C16A 1.380(7) . ?
C16A C17A 1.370(7) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.363(7) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.345(7) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.385(7) . ?
C19A H19A 0.9300 . ?
C20A H20A 0.9300 . ?
C21A C22A 1.511(6) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A C27A 1.377(7) . ?
C22A C23A 1.387(7) . ?
C23A C24A 1.396(8) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.359(9) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.359(8) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.377(7) . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9300 . ?
S1B C5B 1.697(6) . ?
S1B C2B 1.712(5) . ?
C2B C3B 1.389(6) . ?
C2B C7B 1.486(6) . ?
C3B C4B 1.410(6) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.340(7) . ?
C4B H4B 0.9300 . ?
C5B H5B 0.9300 . ?
N7B C7B 1.271(6) . ?
N7B C14B 1.462(6) . ?
C7B C8B 1.506(7) . ?
C8B C9B 1.385(7) . ?
C8B C13B 1.392(8) . ?
C9B C10B 1.375(9) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.354(11) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.358(12) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.442(11) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
C14B C15B 1.502(6) . ?
C14B C21B 1.546(6) . ?
C14B H14B 0.9800 . ?
C15B C20B 1.384(7) . ?
C15B C16B 1.401(7) . ?
C16B C17B 1.384(8) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.364(9) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.359(8) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.395(7) . ?
C19B H19B 0.9300 . ?
C20B H20B 0.9300 . ?
C21B C22B 1.519(6) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C22B C27B 1.377(7) . ?
C22B C23B 1.378(7) . ?
C23B C24B 1.386(8) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.374(8) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.356(9) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.380(8) . ?
C26B H26B 0.9300 . ?
C27B H27B 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
C2A S1A C5A 91.0(3) . . ?
C3A C2A C7A 129.1(4) . . ?
C3A C2A S1A 110.6(4) . . ?
C7A C2A S1A 120.3(4) . . ?
C2A C3A C4A 113.4(5) . . ?
C2A C3A H3A 123.3 . . ?
C4A C3A H3A 123.3 . . ?
C5A C4A C3A 112.2(5) . . ?
C5A C4A H4A 123.9 . . ?
C3A C4A H4A 123.9 . . ?
C4A C5A S1A 112.8(4) . . ?
C4A C5A H5A 123.6 . . ?
S1A C5A H5A 123.6 . . ?
N7A C7A C2A 118.0(4) . . ?
N7A C7A C8A 126.4(4) . . ?
C2A C7A C8A 115.6(4) . . ?
C7A N7A C14A 120.7(4) . . ?
C13A C8A C9A 117.5(5) . . ?
C13A C8A C7A 120.2(4) . . ?
C9A C8A C7A 122.2(4) . . ?
C8A C9A C10A 119.9(5) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A H9A 120.1 . . ?
C11A C10A C9A 120.4(6) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C12A C11A C10A 119.9(6) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C11A C12A C13A 120.1(6) . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A C8A 122.3(6) . . ?
C12A C13A H13A 118.9 . . ?
C8A C13A H13A 118.9 . . ?
N7A C14A C15A 111.2(4) . . ?
N7A C14A C21A 106.8(4) . . ?
C15A C14A C21A 112.0(4) . . ?
N7A C14A H14A 109.0 . . ?
C15A C14A H14A 109.0 . . ?
C21A C14A H14A 109.0 . . ?
C20A C15A C16A 116.7(5) . . ?
C20A C15A C14A 122.3(4) . . ?
C16A C15A C14A 120.8(4) . . ?
C17A C16A C15A 121.4(5) . . ?
C17A C16A H16A 119.3 . . ?
C15A C16A H16A 119.3 . . ?
C18A C17A C16A 120.5(5) . . ?
C18A C17A H17A 119.7 . . ?
C16A C17A H17A 119.7 . . ?
C19A C18A C17A 119.4(5) . . ?
C19A C18A H18A 120.3 . . ?
C17A C18A H18A 120.3 . . ?
C18A C19A C20A 120.1(5) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C15A C20A C19A 121.8(5) . . ?
C15A C20A H20A 119.1 . . ?
C19A C20A H20A 119.1 . . ?
C22A C21A C14A 111.7(4) . . ?
C22A C21A H21A 109.3 . . ?
C14A C21A H21A 109.3 . . ?
C22A C21A H21B 109.3 . . ?
C14A C21A H21B 109.3 . . ?
H21A C21A H21B 107.9 . . ?
C27A C22A C23A 118.1(5) . . ?
C27A C22A C21A 120.6(5) . . ?
C23A C22A C21A 121.2(5) . . ?
C22A C23A C24A 120.6(6) . . ?
C22A C23A H23A 119.7 . . ?
C24A C23A H23A 119.7 . . ?
C25A C24A C23A 119.0(6) . . ?
C25A C24A H24A 120.5 . . ?
C23A C24A H24A 120.5 . . ?
C26A C25A C24A 121.5(7) . . ?
C26A C25A H25A 119.3 . . ?
C24A C25A H25A 119.3 . . ?
C25A C26A C27A 119.5(6) . . ?
C25A C26A H26A 120.3 . . ?
C27A C26A H26A 120.3 . . ?
C22A C27A C26A 121.3(6) . . ?
C22A C27A H27A 119.3 . . ?
C26A C27A H27A 119.3 . . ?
C5B S1B C2B 90.5(3) . . ?
C3B C2B C7B 128.5(4) . . ?
C3B C2B S1B 111.8(4) . . ?
C7B C2B S1B 119.7(4) . . ?
C2B C3B C4B 111.5(5) . . ?
C2B C3B H3B 124.3 . . ?
C4B C3B H3B 124.3 . . ?
C5B C4B C3B 112.0(5) . . ?
C5B C4B H4B 124.0 . . ?
C3B C4B H4B 124.0 . . ?
C4B C5B S1B 114.2(4) . . ?
C4B C5B H5B 122.9 . . ?
S1B C5B H5B 122.9 . . ?
C7B N7B C14B 120.4(4) . . ?
N7B C7B C2B 118.2(4) . . ?
N7B C7B C8B 126.6(4) . . ?
C2B C7B C8B 115.2(4) . . ?
C9B C8B C13B 119.8(6) . . ?
C9B C8B C7B 120.3(5) . . ?
C13B C8B C7B 119.9(6) . . ?
C10B C9B C8B 121.6(7) . . ?
C10B C9B H9B 119.2 . . ?
C8B C9B H9B 119.2 . . ?
C11B C10B C9B 117.4(8) . . ?
C11B C10B H10B 121.3 . . ?
C9B C10B H10B 121.3 . . ?
C10B C11B C12B 125.6(10) . . ?
C10B C11B H11B 117.2 . . ?
C12B C11B H11B 117.2 . . ?
C11B C12B C13B 116.5(8) . . ?
C11B C12B H12B 121.7 . . ?
C13B C12B H12B 121.7 . . ?
C8B C13B C12B 119.0(8) . . ?
C8B C13B H13B 120.5 . . ?
C12B C13B H13B 120.5 . . ?
N7B C14B C15B 111.9(4) . . ?
N7B C14B C21B 106.0(4) . . ?
C15B C14B C21B 110.2(4) . . ?
N7B C14B H14B 109.5 . . ?
C15B C14B H14B 109.5 . . ?
C21B C14B H14B 109.5 . . ?
C20B C15B C16B 116.6(5) . . ?
C20B C15B C14B 122.9(5) . . ?
C16B C15B C14B 120.5(5) . . ?
C17B C16B C15B 121.9(6) . . ?
C17B C16B H16B 119.1 . . ?
C15B C16B H16B 119.1 . . ?
C18B C17B C16B 119.8(6) . . ?
C18B C17B H17B 120.1 . . ?
C16B C17B H17B 120.1 . . ?
C19B C18B C17B 120.1(6) . . ?
C19B C18B H18B 119.9 . . ?
C17B C18B H18B 119.9 . . ?
C18B C19B C20B 120.5(7) . . ?
C18B C19B H19B 119.7 . . ?
C20B C19B H19B 119.7 . . ?
C15B C20B C19B 121.1(6) . . ?
C15B C20B H20B 119.4 . . ?
C19B C20B H20B 119.4 . . ?
C22B C21B C14B 111.9(4) . . ?
C22B C21B H21C 109.2 . . ?
C14B C21B H21C 109.2 . . ?
C22B C21B H21D 109.2 . . ?
C14B C21B H21D 109.2 . . ?
H21C C21B H21D 107.9 . . ?
C27B C22B C23B 118.0(5) . . ?
C27B C22B C21B 121.6(5) . . ?
C23B C22B C21B 120.4(5) . . ?
C22B C23B C24B 121.3(6) . . ?
C22B C23B H23B 119.4 . . ?
C24B C23B H23B 119.4 . . ?
C25B C24B C23B 120.0(6) . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C26B C25B C24B 118.8(6) . . ?
C26B C25B H25B 120.6 . . ?
C24B C25B H25B 120.6 . . ?
C25B C26B C27B 121.8(6) . . ?
C25B C26B H26B 119.1 . . ?
C27B C26B H26B 119.1 . . ?
C22B C27B C26B 120.3(6) . . ?
C22B C27B H27B 119.9 . . ?
C26B C27B H27B 119.9 . . ?

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
C5A S1A C2A C3A 0.6(4) . . . . ?
C5A S1A C2A C7A -178.2(4) . . . . ?
C7A C2A C3A C4A 177.2(5) . . . . ?
S1A C2A C3A C4A -1.5(5) . . . . ?
C2A C3A C4A C5A 1.9(7) . . . . ?
C3A C4A C5A S1A -1.4(7) . . . . ?
C2A S1A C5A C4A 0.5(5) . . . . ?
C3A C2A C7A N7A 175.9(5) . . . . ?
S1A C2A C7A N7A -5.6(6) . . . . ?
C3A C2A C7A C8A -3.3(7) . . . . ?
S1A C2A C7A C8A 175.2(3) . . . . ?
C2A C7A N7A C14A 174.1(4) . . . . ?
C8A C7A N7A C14A -6.7(7) . . . . ?
N7A C7A C8A C13A -96.2(6) . . . . ?
C2A C7A C8A C13A 83.0(5) . . . . ?
N7A C7A C8A C9A 87.2(6) . . . . ?
C2A C7A C8A C9A -93.7(5) . . . . ?
C13A C8A C9A C10A 1.3(7) . . . . ?
C7A C8A C9A C10A 178.1(4) . . . . ?
C8A C9A C10A C11A -1.7(8) . . . . ?
C9A C10A C11A C12A 1.1(9) . . . . ?
C10A C11A C12A C13A -0.3(9) . . . . ?
C11A C12A C13A C8A 0.0(9) . . . . ?
C9A C8A C13A C12A -0.5(7) . . . . ?
C7A C8A C13A C12A -177.3(5) . . . . ?
C7A N7A C14A C15A 114.2(5) . . . . ?
C7A N7A C14A C21A -123.4(4) . . . . ?
N7A C14A C15A C20A -16.4(6) . . . . ?
C21A C14A C15A C20A -135.8(5) . . . . ?
N7A C14A C15A C16A 169.0(5) . . . . ?
C21A C14A C15A C16A 49.6(6) . . . . ?
C20A C15A C16A C17A 3.3(9) . . . . ?
C14A C15A C16A C17A 178.2(5) . . . . ?
C15A C16A C17A C18A -1.5(10) . . . . ?
C16A C17A C18A C19A -0.1(10) . . . . ?
C17A C18A C19A C20A -0.2(10) . . . . ?
C16A C15A C20A C19A -3.6(8) . . . . ?
C14A C15A C20A C19A -178.4(5) . . . . ?
C18A C19A C20A C15A 2.2(10) . . . . ?
N7A C14A C21A C22A 62.7(5) . . . . ?
C15A C14A C21A C22A -175.4(4) . . . . ?
C14A C21A C22A C27A -89.2(5) . . . . ?
C14A C21A C22A C23A 87.7(6) . . . . ?
C27A C22A C23A C24A -0.1(7) . . . . ?
C21A C22A C23A C24A -177.1(5) . . . . ?
C22A C23A C24A C25A -0.2(8) . . . . ?
C23A C24A C25A C26A 0.4(10) . . . . ?
C24A C25A C26A C27A -0.2(9) . . . . ?
C23A C22A C27A C26A 0.3(7) . . . . ?
C21A C22A C27A C26A 177.3(5) . . . . ?
C25A C26A C27A C22A -0.2(8) . . . . ?
C5B S1B C2B C3B 1.0(4) . . . . ?
C5B S1B C2B C7B -179.7(4) . . . . ?
C7B C2B C3B C4B -180.0(4) . . . . ?
S1B C2B C3B C4B -0.7(5) . . . . ?
C2B C3B C4B C5B 0.0(6) . . . . ?
C3B C4B C5B S1B 0.8(6) . . . . ?
C2B S1B C5B C4B -1.0(5) . . . . ?
C14B N7B C7B C2B -176.0(4) . . . . ?
C14B N7B C7B C8B 3.3(7) . . . . ?
C3B C2B C7B N7B -169.3(5) . . . . ?
S1B C2B C7B N7B 11.5(6) . . . . ?
C3B C2B C7B C8B 11.3(7) . . . . ?
S1B C2B C7B C8B -167.9(4) . . . . ?
N7B C7B C8B C9B -100.5(6) . . . . ?
C2B C7B C8B C9B 78.9(6) . . . . ?
N7B C7B C8B C13B 80.2(7) . . . . ?
C2B C7B C8B C13B -100.5(6) . . . . ?
C13B C8B C9B C10B 1.1(9) . . . . ?
C7B C8B C9B C10B -178.3(5) . . . . ?
C8B C9B C10B C11B -0.6(10) . . . . ?
C9B C10B C11B C12B 1.0(14) . . . . ?
C10B C11B C12B C13B -1.7(15) . . . . ?
C9B C8B C13B C12B -1.8(9) . . . . ?
C7B C8B C13B C12B 177.5(6) . . . . ?
C11B C12B C13B C8B 2.1(12) . . . . ?
C7B N7B C14B C15B -117.0(5) . . . . ?
C7B N7B C14B C21B 122.9(5) . . . . ?
N7B C14B C15B C20B -9.9(7) . . . . ?
C21B C14B C15B C20B 107.8(6) . . . . ?
N7B C14B C15B C16B 172.1(4) . . . . ?
C21B C14B C15B C16B -70.2(6) . . . . ?
C20B C15B C16B C17B 0.1(8) . . . . ?
C14B C15B C16B C17B 178.2(5) . . . . ?
C15B C16B C17B C18B 0.5(9) . . . . ?
C16B C17B C18B C19B -0.3(10) . . . . ?
C17B C18B C19B C20B -0.6(10) . . . . ?
C16B C15B C20B C19B -1.0(8) . . . . ?
C14B C15B C20B C19B -179.0(5) . . . . ?
C18B C19B C20B C15B 1.2(9) . . . . ?
N7B C14B C21B C22B -64.2(5) . . . . ?
C15B C14B C21B C22B 174.5(4) . . . . ?
C14B C21B C22B C27B 94.1(6) . . . . ?
C14B C21B C22B C23B -82.6(6) . . . . ?
C27B C22B C23B C24B -0.1(8) . . . . ?
C21B C22B C23B C24B 176.8(5) . . . . ?
C22B C23B C24B C25B 0.3(9) . . . . ?
C23B C24B C25B C26B -0.7(10) . . . . ?
C24B C25B C26B C27B 0.9(10) . . . . ?
C23B C22B C27B C26B 0.3(8) . . . . ?
C21B C22B C27B C26B -176.5(5) . . . . ?
C25B C26B C27B C22B -0.7(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.059
