# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_936dg415

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H20 N2 O2'
_chemical_melting_point          ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         440.48

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

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

_cell_length_a                   6.2448(16)
_cell_length_b                   11.883(3)
_cell_length_c                   14.808(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.99(3)
_cell_angle_gamma                90.00
_cell_volume                     1078.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4160
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         29.01
_reflns_number_total             2389
_reflns_number_gt                1526
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0401P)²+0.0439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2389
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
C1 C 0.2759(3) 0.87282(19) 0.43898(14) 0.0285(5) Uani 1 1 d . . .
C2 C 0.2531(3) 0.99592(17) 0.42097(13) 0.0245(5) Uani 1 1 d . . .
C3 C 0.5690(3) 0.95710(17) 0.52612(13) 0.0243(5) Uani 1 1 d . . .
C4 C 0.0709(3) 1.04480(18) 0.35542(13) 0.0260(5) Uani 1 1 d . . .
C5 C -0.1371(3) 0.9993(2) 0.34598(14) 0.0328(5) Uani 1 1 d . . .
H5 H -0.1604 0.9365 0.3803 0.039 Uiso 1 1 calc R . .
C6 C -0.3092(3) 1.0469(2) 0.28591(15) 0.0386(6) Uani 1 1 d . . .
H6 H -0.4477 1.0158 0.2802 0.046 Uiso 1 1 calc R . .
C7 C -0.2790(3) 1.1399(2) 0.23428(15) 0.0407(6) Uani 1 1 d . . .
H7 H -0.3964 1.1722 0.1947 0.049 Uiso 1 1 calc R . .
C8 C -0.0722(3) 1.18459(19) 0.24209(14) 0.0374(6) Uani 1 1 d . . .
H8 H -0.0501 1.2469 0.2070 0.045 Uiso 1 1 calc R . .
C9 C 0.1018(3) 1.13758(18) 0.30146(13) 0.0306(5) Uani 1 1 d . . .
H9 H 0.2407 1.1679 0.3056 0.037 Uiso 1 1 calc R . .
C10 C 0.5526(3) 0.74514(18) 0.53471(13) 0.0249(5) Uani 1 1 d . . .
C11 C 0.4336(3) 0.67963(18) 0.58362(14) 0.0323(5) Uani 1 1 d . . .
H11 H 0.3003 0.7051 0.5948 0.039 Uiso 1 1 calc R . .
C12 C 0.5122(4) 0.5764(2) 0.61593(15) 0.0408(6) Uani 1 1 d . . .
H12 H 0.4316 0.5319 0.6489 0.049 Uiso 1 1 calc R . .
C13 C 0.7097(4) 0.5383(2) 0.59978(16) 0.0450(7) Uani 1 1 d . . .
H13 H 0.7623 0.4681 0.6213 0.054 Uiso 1 1 calc R . .
C14 C 0.8286(4) 0.6050(2) 0.55150(17) 0.0423(6) Uani 1 1 d . . .
H14 H 0.9635 0.5803 0.5414 0.051 Uiso 1 1 calc R . .
C15 C 0.7492(3) 0.70809(19) 0.51794(14) 0.0328(5) Uani 1 1 d . . .
H15 H 0.8285 0.7522 0.4842 0.039 Uiso 1 1 calc R . .
N1 N 0.4734(2) 0.85442(15) 0.50338(12) 0.0313(4) Uani 1 1 d . . .
O1 O 0.1562(2) 0.79765(13) 0.40584(10) 0.0387(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0241(10) 0.0309(12) 0.0281(11) 0.0010(10) -0.0011(8) -0.0044(10)
C2 0.0232(9) 0.0227(11) 0.0252(10) -0.0005(10) -0.0012(8) -0.0021(9)
C3 0.0269(10) 0.0200(11) 0.0249(10) 0.0026(9) 0.0025(8) -0.0009(9)
C4 0.0262(10) 0.0277(12) 0.0226(10) -0.0030(10) 0.0008(8) 0.0016(9)
C5 0.0284(10) 0.0382(14) 0.0306(11) 0.0027(11) 0.0024(9) 0.0012(11)
C6 0.0254(11) 0.0522(17) 0.0364(12) -0.0022(13) 0.0015(10) 0.0061(11)
C7 0.0365(12) 0.0465(15) 0.0343(12) 0.0015(12) -0.0053(10) 0.0163(12)
C8 0.0493(13) 0.0297(13) 0.0301(12) 0.0015(11) -0.0002(10) 0.0057(11)
C9 0.0336(11) 0.0281(12) 0.0283(11) -0.0023(11) 0.0014(9) -0.0010(10)
C10 0.0271(10) 0.0208(11) 0.0240(10) -0.0011(9) -0.0024(8) -0.0015(9)
C11 0.0298(11) 0.0300(13) 0.0360(12) 0.0032(11) 0.0039(9) -0.0042(10)
C12 0.0467(13) 0.0351(14) 0.0385(13) 0.0100(12) 0.0026(11) -0.0076(12)
C13 0.0518(14) 0.0242(13) 0.0504(15) 0.0032(12) -0.0121(12) 0.0006(12)
C14 0.0347(12) 0.0364(14) 0.0541(16) -0.0153(13) 0.0043(11) 0.0040(12)
C15 0.0345(11) 0.0287(13) 0.0350(12) -0.0031(11) 0.0068(10) -0.0044(11)
N1 0.0311(9) 0.0234(10) 0.0350(10) 0.0044(9) -0.0048(8) -0.0034(8)
O1 0.0336(8) 0.0287(9) 0.0474(10) -0.0013(8) -0.0088(7) -0.0087(7)

_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 O1 1.208(2) . ?
C1 N1 1.424(2) . ?
C1 C2 1.489(3) . ?
C2 C3 1.352(3) 3_676 ?
C2 C4 1.467(3) . ?
C3 C2 1.352(3) 3_676 ?
C3 N1 1.372(2) . ?
C3 C3 1.458(4) 3_676 ?
C4 C5 1.390(3) . ?
C4 C9 1.397(3) . ?
C5 C6 1.379(3) . ?
C6 C7 1.377(3) . ?
C7 C8 1.381(3) . ?
C8 C9 1.379(3) . ?
C10 C15 1.371(3) . ?
C10 C11 1.374(3) . ?
C10 N1 1.435(2) . ?
C11 C12 1.373(3) . ?
C12 C13 1.377(3) . ?
C13 C14 1.376(3) . ?
C14 C15 1.379(3) . ?

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
O1 C1 N1 123.27(19) . . ?
O1 C1 C2 128.54(18) . . ?
N1 C1 C2 108.18(17) . . ?
C3 C2 C4 131.90(19) 3_676 . ?
C3 C2 C1 105.17(16) 3_676 . ?
C4 C2 C1 122.91(17) . . ?
C2 C3 N1 141.31(18) 3_676 . ?
C2 C3 C3 110.8(2) 3_676 3_676 ?
N1 C3 C3 107.83(19) . 3_676 ?
C5 C4 C9 118.57(18) . . ?
C5 C4 C2 120.31(19) . . ?
C9 C4 C2 121.12(17) . . ?
C6 C5 C4 120.2(2) . . ?
C7 C6 C5 121.0(2) . . ?
C6 C7 C8 119.13(19) . . ?
C9 C8 C7 120.6(2) . . ?
C8 C9 C4 120.43(19) . . ?
C15 C10 C11 120.4(2) . . ?
C15 C10 N1 119.85(19) . . ?
C11 C10 N1 119.69(18) . . ?
C12 C11 C10 119.8(2) . . ?
C11 C12 C13 120.4(2) . . ?
C14 C13 C12 119.4(2) . . ?
C13 C14 C15 120.4(2) . . ?
C10 C15 C14 119.6(2) . . ?
C3 N1 C1 107.97(16) . . ?
C3 N1 C10 128.20(15) . . ?
C1 N1 C10 123.82(16) . . ?

_diffrn_measured_fraction_theta_max 0.829
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.045


_database_code_depnum_ccdc_archive 'CCDC 975864'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_937dg441

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 N2 O2 S2'
_chemical_formula_sum            'C26 H16 N2 O2 S2'
_chemical_formula_weight         452.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 1 21/n 1'

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

_cell_length_a                   12.2888(14)
_cell_length_b                   5.8588(5)
_cell_length_c                   14.7622(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.799(11)
_cell_angle_gamma                90.00
_cell_volume                     1011.97(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1825
_cell_measurement_theta_min      6.296
_cell_measurement_theta_max      62.19

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_absorpt_coefficient_mu    2.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91117
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;

_exptl_special_details           
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3535
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.11
_diffrn_reflns_theta_max         62.28
_reflns_number_total             1603
_reflns_number_gt                1423
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_computing_cell_refinement       
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_computing_data_reduction        
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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 > 2σ(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)+(0.0542P)²+0.0959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1603
_refine_ls_number_parameters     172
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002

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 0.98355(13) 0.2531(3) 0.59987(11) 0.0253(4) Uani 1 1 d . . .
C2 C 1.08373(14) 0.2249(3) 0.56255(11) 0.0249(4) Uani 1 1 d . A .
C3 C 1.05545(13) 0.0469(3) 0.50171(11) 0.0243(4) Uani 1 1 d . . .
C4 C 1.18634(14) 0.3612(3) 0.59891(11) 0.0253(4) Uani 1 1 d . . .
C5 C 1.2926(6) 0.2961(12) 0.6058(6) 0.053(3) Uiso 0.536(3) 1 d PD A 1
H5 H 1.3129 0.1578 0.5845 0.064 Uiso 0.536(3) 1 calc PR A 1
C6 C 1.3691(11) 0.471(3) 0.6505(15) 0.036(3) Uani 0.464(3) 1 d PD A 1
H6 H 1.4472 0.4553 0.6604 0.043 Uiso 0.464(3) 1 calc PR A 1
C7 C 1.3254(12) 0.664(2) 0.6792(13) 0.0242(19) Uani 0.464(3) 1 d PD A 1
H7 H 1.3660 0.7917 0.7088 0.029 Uiso 0.464(3) 1 calc PR A 1
S1 S 1.18378(12) 0.6218(3) 0.64979(10) 0.0293(4) Uani 0.536(3) 1 d PD A 1
C5' C 1.1941(6) 0.5723(12) 0.6410(6) 0.043(3) Uiso 0.464(3) 1 d PD A 2
H5' H 1.1323 0.6596 0.6446 0.052 Uiso 0.464(3) 1 calc PR A 2
C6' C 1.3099(13) 0.636(3) 0.6779(14) 0.050(4) Uani 0.536(3) 1 d PD A 2
H6' H 1.3305 0.7744 0.7097 0.060 Uiso 0.536(3) 1 calc PR A 2
C7' C 1.3916(11) 0.489(3) 0.6658(13) 0.032(2) Uani 0.536(3) 1 d PD A 2
H7' H 1.4704 0.5101 0.6864 0.039 Uiso 0.536(3) 1 calc PR A 2
S1' S 1.31941(17) 0.2649(3) 0.60607(10) 0.0319(4) Uani 0.464(3) 1 d PD A 2
C8 C 0.80261(13) 0.0413(3) 0.58671(11) 0.0255(4) Uani 1 1 d . . .
C9 C 0.79262(15) -0.1564(3) 0.63415(12) 0.0326(4) Uani 1 1 d . . .
H9 H 0.8508 -0.2646 0.6488 0.039 Uiso 1 1 calc R . .
C10 C 0.69394(17) -0.1910(3) 0.65963(14) 0.0388(5) Uani 1 1 d . . .
H10 H 0.6857 -0.3233 0.6917 0.047 Uiso 1 1 calc R . .
C11 C 0.60862(15) -0.0301(4) 0.63745(14) 0.0410(5) Uani 1 1 d . . .
H11 H 0.5427 -0.0544 0.6546 0.049 Uiso 1 1 calc R . .
C12 C 0.61971(16) 0.1666(4) 0.59013(14) 0.0398(5) Uani 1 1 d . . .
H12 H 0.5612 0.2740 0.5751 0.048 Uiso 1 1 calc R . .
C13 C 0.71673(14) 0.2046(3) 0.56519(12) 0.0304(4) Uani 1 1 d . . .
H13 H 0.7250 0.3385 0.5341 0.036 Uiso 1 1 calc R . .
N1 N 0.90361(11) 0.0807(2) 0.55930(10) 0.0272(3) Uani 1 1 d . . .
O1 O 0.97117(10) 0.3930(2) 0.65617(8) 0.0323(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0239(8) 0.0284(9) 0.0249(8) 0.0003(7) 0.0093(7) 0.0024(7)
C2 0.0255(8) 0.0272(9) 0.0235(8) -0.0004(7) 0.0098(6) 0.0008(7)
C3 0.0236(8) 0.0281(9) 0.0235(8) 0.0009(7) 0.0105(6) 0.0032(7)
C4 0.0273(8) 0.0285(9) 0.0228(8) 0.0008(7) 0.0115(6) 0.0013(7)
C6 0.006(5) 0.072(6) 0.026(6) -0.001(3) -0.003(4) -0.010(3)
C7 0.026(3) 0.023(4) 0.024(3) -0.002(3) 0.008(2) -0.017(3)
S1 0.0327(6) 0.0268(7) 0.0294(6) -0.0042(5) 0.0113(4) -0.0032(5)
C6' 0.078(8) 0.042(5) 0.033(4) -0.012(3) 0.019(5) -0.028(4)
C7' 0.013(4) 0.047(3) 0.031(6) 0.002(3) -0.003(4) -0.009(3)
S1' 0.0230(7) 0.0348(7) 0.0379(7) -0.0039(4) 0.0093(5) -0.0033(6)
C8 0.0241(8) 0.0320(9) 0.0231(8) -0.0044(7) 0.0114(6) -0.0011(7)
C9 0.0330(9) 0.0323(10) 0.0345(9) 0.0013(8) 0.0132(7) 0.0043(8)
C10 0.0440(11) 0.0370(10) 0.0411(10) 0.0039(8) 0.0216(9) -0.0072(9)
C11 0.0308(9) 0.0542(12) 0.0452(11) -0.0034(9) 0.0222(8) -0.0051(9)
C12 0.0312(9) 0.0462(11) 0.0450(11) 0.0002(9) 0.0163(8) 0.0074(8)
C13 0.0302(9) 0.0311(9) 0.0303(9) 0.0000(7) 0.0098(7) 0.0062(7)
N1 0.0243(7) 0.0314(8) 0.0301(7) -0.0070(6) 0.0148(6) -0.0012(6)
O1 0.0301(6) 0.0356(7) 0.0343(7) -0.0104(5) 0.0144(5) 0.0011(5)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O1 1.210(2) . ?
C1 N1 1.409(2) . ?
C1 C2 1.504(2) . ?
C2 C3 1.351(2) . ?
C2 C4 1.450(2) . ?
C3 N1 1.378(2) 3_756 ?
C3 C3 1.456(3) 3_756 ?
C4 C5 1.334(7) . ?
C4 C5' 1.374(7) . ?
C4 S1' 1.702(3) . ?
C4 S1 1.706(2) . ?
C5 C6 1.409(15) . ?
C6 C7 1.375(7) . ?
C7 S1 1.679(14) . ?
C5' C6' 1.411(15) . ?
C6' C7' 1.375(7) . ?
C7' S1' 1.678(14) . ?
C8 C9 1.378(2) . ?
C8 C13 1.387(2) . ?
C8 N1 1.437(2) . ?
C9 C10 1.390(3) . ?
C10 C11 1.373(3) . ?
C11 C12 1.376(3) . ?
C12 C13 1.369(3) . ?
N1 C3 1.378(2) 3_756 ?

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
O1 C1 N1 124.06(14) . . ?
O1 C1 C2 127.97(15) . . ?
N1 C1 C2 107.95(13) . . ?
C3 C2 C4 133.58(15) . . ?
C3 C2 C1 104.80(14) . . ?
C4 C2 C1 121.38(14) . . ?
C2 C3 N1 141.46(15) . 3_756 ?
C2 C3 C3 111.24(17) . 3_756 ?
N1 C3 C3 107.30(18) 3_756 3_756 ?
C5 C4 C5' 107.0(6) . . ?
C5 C4 C2 126.2(3) . . ?
C5' C4 C2 126.5(3) . . ?
C5 C4 S1' 2.8(3) . . ?
C5' C4 S1' 109.7(3) . . ?
C2 C4 S1' 123.41(13) . . ?
C5 C4 S1 111.8(3) . . ?
C5' C4 S1 4.9(3) . . ?
C2 C4 S1 121.66(13) . . ?
S1' C4 S1 114.58(12) . . ?
C4 C5 C6 109.0(8) . . ?
C7 C6 C5 118.4(13) . . ?
C6 C7 S1 105.7(12) . . ?
C7 S1 C4 95.1(5) . . ?
C4 C5' C6' 109.7(8) . . ?
C7' C6' C5' 118.2(13) . . ?
C6' C7' S1' 105.7(12) . . ?
C7' S1' C4 96.7(5) . . ?
C9 C8 C13 121.07(14) . . ?
C9 C8 N1 119.80(15) . . ?
C13 C8 N1 119.13(15) . . ?
C8 C9 C10 118.73(17) . . ?
C11 C10 C9 120.08(18) . . ?
C10 C11 C12 120.60(16) . . ?
C13 C12 C11 120.15(17) . . ?
C12 C13 C8 119.36(17) . . ?
C3 N1 C1 108.68(13) 3_756 . ?
C3 N1 C8 128.02(14) 3_756 . ?
C1 N1 C8 123.08(13) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        62.28
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.047
_database_code_depnum_ccdc_archive 'CCDC 975865'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_968dg473

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H40 N2 O4 S2'
_chemical_formula_sum            'C38 H40 N2 O4 S2'
_chemical_formula_weight         652.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 1 21/c 1'

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

_cell_length_a                   5.7794(4)
_cell_length_b                   13.9768(9)
_cell_length_c                   20.7994(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.686(6)
_cell_angle_gamma                90.00
_cell_volume                     1668.70(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2436
_cell_measurement_theta_min      3.819
_cell_measurement_theta_max      61.972

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99074
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;

_exptl_special_details           
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6805
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.82
_diffrn_reflns_theta_max         62.14
_reflns_number_total             2621
_reflns_number_gt                2243
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_computing_cell_refinement       
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_computing_data_reduction        
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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 > 2σ(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)+(0.0496P)²+0.9775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2621
_refine_ls_number_parameters     205
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.045
_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 0.8205(3) 0.39110(14) -0.08721(9) 0.0263(5) Uani 1 1 d . . .
S1 S 1.08789(13) 0.33453(6) -0.07185(4) 0.0318(3) Uiso 0.836(3) 1 d PD A 1
C2 C 0.7425(7) 0.3828(3) -0.1509(2) 0.0390(12) Uiso 0.836(3) 1 d PD A 1
H2 H 0.5972 0.4093 -0.1682 0.047 Uiso 0.836(3) 1 calc PR A 1
C3 C 0.8811(6) 0.3347(2) -0.18964(16) 0.0331(8) Uiso 0.836(3) 1 d PD A 1
H3 H 0.8436 0.3231 -0.2347 0.040 Uiso 0.836(3) 1 calc PR A 1
C4 C 1.0810(7) 0.3064(2) -0.15315(18) 0.0346(10) Uiso 0.836(3) 1 d PD A 1
H4 H 1.2044 0.2744 -0.1707 0.041 Uiso 0.836(3) 1 calc PR A 1
S1' S 0.6942(9) 0.3872(3) -0.1642(3) 0.0363(15) Uiso 0.164(3) 1 d PD A 2
C2' C 1.0727(17) 0.3532(8) -0.0862(5) 0.000(3) Uiso 0.164(3) 1 d PD A 2
H2' H 1.1856 0.3634 -0.0498 0.000 Uiso 0.164(3) 1 calc PR A 2
C3' C 1.126(3) 0.3055(10) -0.1386(7) 0.024(4) Uiso 0.164(3) 1 d PD A 2
H3' H 1.2574 0.2661 -0.1430 0.029 Uiso 0.164(3) 1 calc PR A 2
C4' C 0.950(2) 0.3273(9) -0.1823(6) 0.017(3) Uiso 0.164(3) 1 d PD A 2
H4' H 0.9607 0.3099 -0.2260 0.020 Uiso 0.164(3) 1 calc PR A 2
C5 C 0.7079(3) 0.43251(14) -0.03469(9) 0.0243(4) Uani 1 1 d . A .
C6 C 0.5313(3) 0.49543(14) -0.03281(9) 0.0237(4) Uani 1 1 d . . .
C7 C 0.7688(3) 0.40104(14) 0.03392(9) 0.0244(4) Uani 1 1 d . . .
C8 C 0.5976(3) 0.42165(14) 0.13856(9) 0.0241(4) Uani 1 1 d . . .
C9 C 0.7768(4) 0.44306(14) 0.18620(9) 0.0275(4) Uani 1 1 d . A .
H9 H 0.9147 0.4727 0.1751 0.033 Uiso 1 1 calc R . .
C10 C 0.7554(4) 0.42129(15) 0.25045(9) 0.0289(5) Uani 1 1 d . . .
H10 H 0.8791 0.4356 0.2832 0.035 Uiso 1 1 calc R A .
C11 C 0.5542(4) 0.37894(14) 0.26663(9) 0.0268(4) Uani 1 1 d . A .
C12 C 0.3765(4) 0.35592(16) 0.21806(10) 0.0323(5) Uani 1 1 d . . .
H12 H 0.2390 0.3257 0.2289 0.039 Uiso 1 1 calc R A .
C13 C 0.3989(4) 0.37667(15) 0.15421(10) 0.0311(5) Uani 1 1 d . A .
H13 H 0.2780 0.3601 0.1212 0.037 Uiso 1 1 calc R . .
C14 C 0.6768(4) 0.38642(16) 0.38107(9) 0.0315(5) Uani 1 1 d . A .
H14A H 0.7012 0.4564 0.3793 0.038 Uiso 1 1 calc R . .
H14B H 0.8282 0.3543 0.3786 0.038 Uiso 1 1 calc R . .
C15 C 0.5822(4) 0.35974(16) 0.44317(10) 0.0332(5) Uani 1 1 d . . .
H15A H 0.5601 0.2896 0.4445 0.040 Uiso 1 1 calc R . .
H15B H 0.4281 0.3903 0.4442 0.040 Uiso 1 1 calc R . .
C16 C 0.7440(4) 0.39073(17) 0.50250(10) 0.0356(5) Uani 1 1 d . . .
H16A H 0.8909 0.3539 0.5042 0.043 Uiso 1 1 calc R . .
H16B H 0.7826 0.4593 0.4981 0.043 Uiso 1 1 calc R . .
C17 C 0.6393(4) 0.37624(18) 0.56555(10) 0.0394(6) Uani 1 1 d . . .
H17A H 0.6093 0.3071 0.5710 0.047 Uiso 1 1 calc R . .
H17B H 0.4875 0.4098 0.5626 0.047 Uiso 1 1 calc R . .
C18 C 0.7938(5) 0.4126(2) 0.62558(11) 0.0478(6) Uani 1 1 d . . .
H18A H 0.8370 0.4799 0.6183 0.057 Uiso 1 1 calc R . .
H18B H 0.7030 0.4112 0.6631 0.057 Uiso 1 1 calc R . .
C19 C 1.0128(5) 0.35489(19) 0.64177(11) 0.0468(6) Uani 1 1 d . . .
H19A H 1.1034 0.3817 0.6803 0.070 Uiso 1 1 calc R . .
H19B H 1.1058 0.3570 0.6053 0.070 Uiso 1 1 calc R . .
H19C H 0.9718 0.2884 0.6502 0.070 Uiso 1 1 calc R . .
N1 N 0.6158(3) 0.44634(12) 0.07231(7) 0.0258(4) Uani 1 1 d . . .
O1 O 0.9198(2) 0.34543(10) 0.05484(7) 0.0325(4) Uani 1 1 d . A .
O2 O 0.5111(3) 0.35664(11) 0.32808(6) 0.0335(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0300(11) 0.0256(10) 0.0242(10) 0.0011(8) 0.0067(8) -0.0020(8)
C5 0.0259(10) 0.0259(10) 0.0212(10) 0.0011(8) 0.0034(8) -0.0032(8)
C6 0.0260(10) 0.0263(10) 0.0187(9) 0.0029(8) 0.0019(7) -0.0020(8)
C7 0.0257(10) 0.0251(10) 0.0223(10) 0.0009(8) 0.0030(8) -0.0011(9)
C8 0.0299(10) 0.0254(10) 0.0167(9) 0.0034(8) 0.0014(8) 0.0029(8)
C9 0.0284(10) 0.0303(11) 0.0241(10) 0.0012(8) 0.0042(8) -0.0024(8)
C10 0.0306(11) 0.0341(11) 0.0206(10) -0.0002(8) -0.0027(8) -0.0031(9)
C11 0.0343(11) 0.0275(10) 0.0185(10) 0.0027(8) 0.0032(8) 0.0013(8)
C12 0.0299(11) 0.0413(12) 0.0254(10) 0.0070(9) 0.0022(9) -0.0080(9)
C13 0.0304(11) 0.0378(12) 0.0237(10) 0.0029(9) -0.0030(8) -0.0056(9)
C14 0.0385(12) 0.0364(12) 0.0190(10) -0.0005(8) 0.0012(9) 0.0010(9)
C15 0.0428(12) 0.0359(12) 0.0213(10) 0.0025(9) 0.0048(9) 0.0037(10)
C16 0.0448(13) 0.0406(13) 0.0216(10) 0.0010(9) 0.0049(9) 0.0044(10)
C17 0.0480(14) 0.0494(14) 0.0215(11) 0.0031(10) 0.0072(9) 0.0131(11)
C18 0.0712(17) 0.0497(15) 0.0222(11) -0.0011(10) 0.0038(11) 0.0136(13)
C19 0.0562(15) 0.0535(15) 0.0290(12) -0.0036(11) -0.0021(11) 0.0029(12)
N1 0.0294(9) 0.0299(9) 0.0179(8) 0.0048(7) 0.0024(7) 0.0041(7)
O1 0.0347(8) 0.0366(8) 0.0255(7) 0.0035(6) 0.0002(6) 0.0082(7)
O2 0.0389(8) 0.0443(9) 0.0169(7) 0.0045(6) 0.0015(6) -0.0074(7)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.353(5) . ?
C1 C5 1.455(3) . ?
C1 C2' 1.549(10) . ?
C1 S1' 1.681(6) . ?
C1 S1 1.732(2) . ?
S1 C4 1.732(4) . ?
C2 C3 1.376(5) . ?
C3 C4 1.365(5) . ?
S1' C4' 1.778(13) . ?
C2' C3' 1.344(14) . ?
C3' C4' 1.319(16) . ?
C5 C6 1.351(3) . ?
C5 C7 1.496(3) . ?
C6 N1 1.377(2) 3_665 ?
C6 C6 1.458(4) 3_665 ?
C7 O1 1.211(2) . ?
C7 N1 1.409(3) . ?
C8 C9 1.380(3) . ?
C8 C13 1.381(3) . ?
C8 N1 1.436(2) . ?
C9 C10 1.390(3) . ?
C10 C11 1.381(3) . ?
C11 O2 1.366(2) . ?
C11 C12 1.392(3) . ?
C12 C13 1.380(3) . ?
C14 O2 1.435(2) . ?
C14 C15 1.507(3) . ?
C15 C16 1.522(3) . ?
C16 C17 1.520(3) . ?
C17 C18 1.534(3) . ?
C18 C19 1.505(4) . ?
N1 C6 1.377(2) 3_665 ?

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 C5 129.9(2) . . ?
C2 C1 C2' 101.0(4) . . ?
C5 C1 C2' 128.9(4) . . ?
C2 C1 S1' 6.9(3) . . ?
C5 C1 S1' 123.0(2) . . ?
C2' C1 S1' 107.8(4) . . ?
C2 C1 S1 109.2(2) . . ?
C5 C1 S1 120.69(15) . . ?
C2' C1 S1 12.4(5) . . ?
S1' C1 S1 116.10(19) . . ?
C4 S1 C1 90.28(15) . . ?
C1 C2 C3 117.7(4) . . ?
C4 C3 C2 109.2(3) . . ?
C3 C4 S1 113.5(3) . . ?
C1 S1' C4' 86.4(5) . . ?
C3' C2' C1 117.6(9) . . ?
C4' C3' C2' 102.3(11) . . ?
C3' C4' S1' 123.8(10) . . ?
C6 C5 C1 133.30(18) . . ?
C6 C5 C7 104.98(17) . . ?
C1 C5 C7 121.55(17) . . ?
C5 C6 N1 141.55(18) . 3_665 ?
C5 C6 C6 110.8(2) . 3_665 ?
N1 C6 C6 107.7(2) 3_665 3_665 ?
O1 C7 N1 123.95(18) . . ?
O1 C7 C5 127.68(18) . . ?
N1 C7 C5 108.36(16) . . ?
C9 C8 C13 120.30(18) . . ?
C9 C8 N1 120.25(18) . . ?
C13 C8 N1 119.44(17) . . ?
C8 C9 C10 119.95(19) . . ?
C11 C10 C9 120.00(18) . . ?
O2 C11 C10 125.17(18) . . ?
O2 C11 C12 115.28(18) . . ?
C10 C11 C12 119.55(18) . . ?
C13 C12 C11 120.41(19) . . ?
C12 C13 C8 119.74(19) . . ?
O2 C14 C15 108.07(17) . . ?
C14 C15 C16 111.99(18) . . ?
C17 C16 C15 113.12(19) . . ?
C16 C17 C18 113.9(2) . . ?
C19 C18 C17 113.6(2) . . ?
C6 N1 C7 108.19(15) 3_665 . ?
C6 N1 C8 127.22(16) 3_665 . ?
C7 N1 C8 123.84(16) . . ?
C11 O2 C14 118.32(16) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        62.14
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 975866'
