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

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#                                CCDC 
# 
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#  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.
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#  fide research purposes only. It may contain copyright material
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data_mcg967

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
1-(4-pyridyl)-2-(3-thienyl)ethylene butanedioic acid  
;
_chemical_name_common            'BPTE Succinic Acid'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C11 H9 N S), C4 H6 O4'
_chemical_formula_sum            'C26 H24 N2 O4 S2'
_chemical_formula_weight         492.59

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           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   9.2826(10)
_cell_length_b                   19.692(2)
_cell_length_c                   13.6649(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.704(5)
_cell_angle_gamma                90.00
_cell_volume                     2365.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10245
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.88

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9593
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15445
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4156
_reflns_number_gt                2713
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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. 

Several low angle reflections were omitted due to beam-stop shadowing 
 effects.

 The structure is disordered in two ways:

 The dicarboxylic acid hydrogen bonds to the N atom of the two pyridyl-
 thiophene-ethene molecules and is disordered by a 180 degree rotation
 about the pyridine-di-acid-pyridine moiety axis with the pyridyl and
 double bond portion of the ethene molecules rotated as well. The minor 
 component has primed labels (N1', C1' to C7' and N2', C12' to C18'). The 
 relative occupancies refined to 0.908(2):0.092(2). Atom sites in close
 proximity (<0.45A) were assigned the same anisotropic displacement 
 parameters. The thiophene groups were modeled as disordered by a 2-fold 
 rotation about the thiophene-double bond linkage (C7-C8 and C18-C19). The 
 minor components have primed labels (S1', C8' to C11' and S2',C19' to 
 C22'). The relative occupancies refined to 0.801(3):0.199(3) for the S1, 
 C8 to C11 moiety and 0.657(3):0.343(3) for the S2, C19 to C22 moiety. Atom
 sites in close proximity (<0.45A) were constrained to have the same 
 anisotropic displacement parameters. The major and minor disorder
 components were restrained to have the same conformation and the
 anisotropic displacement parameters were restrained to be similar.

 The data/parameter ratio is low due to the highly disordered
 nature of the crystal and the amount of restraints needed 
 to model the disorder.

;

_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)+(0.0645P)²+1.3486P] 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         4156
_refine_ls_number_parameters     530
_refine_ls_number_restraints     1018
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1523
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      0.981
_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
O4 O -0.4040(4) 0.67640(13) 0.0293(2) 0.0551(7) Uani 0.908(2) 1 d PDU A 1
O3 O -0.3283(3) 0.56824(10) 0.04472(17) 0.0524(6) Uani 0.908(2) 1 d PDU A 1
H3A H -0.2624 0.5825 0.0962 0.079 Uiso 0.908(2) 1 calc PR A 1
C26 C -0.4182(5) 0.61876(19) -0.0013(4) 0.0423(7) Uani 0.908(2) 1 d PDU A 1
C25 C -0.5424(3) 0.59568(14) -0.0967(2) 0.0398(7) Uani 0.908(2) 1 d PDU A 1
H25A H -0.5946 0.5573 -0.0791 0.048 Uiso 0.908(2) 1 calc PR A 1
H25B H -0.4967 0.5804 -0.1475 0.048 Uiso 0.908(2) 1 calc PR A 1
C24 C -0.6573(3) 0.65059(13) -0.1444(2) 0.0415(7) Uani 0.908(2) 1 d PDU A 1
H24A H -0.7029 0.6659 -0.0935 0.050 Uiso 0.908(2) 1 calc PR A 1
H24B H -0.6050 0.6890 -0.1621 0.050 Uiso 0.908(2) 1 calc PR A 1
C23 C -0.7807(6) 0.62777(19) -0.2390(3) 0.0425(8) Uani 0.908(2) 1 d PDU A 1
O2 O -0.7914(3) 0.57123(11) -0.27461(17) 0.0505(6) Uani 0.908(2) 1 d PDU A 1
O1 O -0.8785(3) 0.67730(12) -0.2794(2) 0.0542(8) Uani 0.908(2) 1 d PDU A 1
H1A H -0.9520 0.6618 -0.3248 0.081 Uiso 0.908(2) 1 calc PR A 1
C1 C -1.3321(5) 0.67955(19) -0.5727(3) 0.0423(8) Uani 0.908(2) 1 d PDU A 1
H1 H -1.4060 0.7129 -0.5966 0.051 Uiso 0.908(2) 1 calc PR A 1
C2 C -1.2120(4) 0.69029(17) -0.4851(3) 0.0443(8) Uani 0.908(2) 1 d PDU A 1
H2 H -1.2073 0.7314 -0.4506 0.053 Uiso 0.908(2) 1 calc PR A 1
N1 N -1.1015(3) 0.64542(15) -0.4464(2) 0.0452(7) Uani 0.908(2) 1 d PDU A 1
C3 C -1.1115(4) 0.58689(18) -0.4956(3) 0.0443(8) Uani 0.908(2) 1 d PDU A 1
H3 H -1.0362 0.5546 -0.4684 0.053 Uiso 0.908(2) 1 calc PR A 1
C4 C -1.2272(4) 0.57089(16) -0.5851(3) 0.0440(8) Uani 0.908(2) 1 d PDU A 1
H4 H -1.2277 0.5293 -0.6174 0.053 Uiso 0.908(2) 1 calc PR A 1
C5 C -1.3440(4) 0.61807(19) -0.6268(3) 0.0397(7) Uani 0.908(2) 1 d PDU A 1
C6 C -1.4671(3) 0.60393(15) -0.7215(2) 0.0424(7) Uani 0.908(2) 1 d PDU A 1
H6 H -1.4599 0.5643 -0.7566 0.051 Uiso 0.908(2) 1 calc PR A 1
C7 C -1.5890(3) 0.64259(15) -0.7626(2) 0.0417(7) Uani 0.908(2) 1 d PDU A 1
H7 H -1.5942 0.6824 -0.7272 0.050 Uiso 0.908(2) 1 calc PR A 1
C8 C -1.7161(11) 0.6297(4) -0.8570(8) 0.0453(8) Uani 0.801(3) 1 d PDU A 1
C9 C -1.8308(12) 0.6747(4) -0.8978(7) 0.0483(9) Uani 0.801(3) 1 d PDU A 1
H9 H -1.8339 0.7176 -0.8702 0.058 Uiso 0.801(3) 1 calc PR A 1
S1 S -1.96647(13) 0.64529(6) -1.00297(9) 0.0565(5) Uani 0.801(3) 1 d PDU A 1
C10 C -1.8655(6) 0.5684(3) -0.9971(5) 0.0493(13) Uani 0.801(3) 1 d PDU A 1
H10 H -1.8970 0.5324 -1.0433 0.059 Uiso 0.801(3) 1 calc PR A 1
C11 C -1.7374(8) 0.5694(3) -0.9167(7) 0.0507(11) Uani 0.801(3) 1 d PDU A 1
H11 H -1.6681 0.5337 -0.9012 0.061 Uiso 0.801(3) 1 calc PR A 1
C12 C 0.1227(3) 0.56766(16) 0.3433(3) 0.0458(8) Uani 0.908(2) 1 d PDU A 1
H12 H 0.1882 0.5323 0.3738 0.055 Uiso 0.908(2) 1 calc PR A 1
C13 C -0.0008(4) 0.55542(16) 0.2586(3) 0.0459(8) Uani 0.908(2) 1 d PDU A 1
H13 H -0.0160 0.5113 0.2330 0.055 Uiso 0.908(2) 1 calc PR A 1
N2 N -0.1005(3) 0.60252(17) 0.2104(2) 0.0451(7) Uani 0.908(2) 1 d PDU A 1
C14 C -0.0745(4) 0.66539(18) 0.2486(3) 0.0488(8) Uani 0.908(2) 1 d PDU A 1
H14 H -0.1423 0.6995 0.2160 0.059 Uiso 0.908(2) 1 calc PR A 1
C15 C 0.0483(4) 0.68276(16) 0.3345(3) 0.0476(8) Uani 0.908(2) 1 d PDU A 1
H15 H 0.0613 0.7273 0.3582 0.057 Uiso 0.908(2) 1 calc PR A 1
C16 C 0.1508(4) 0.63297(16) 0.3844(3) 0.0433(7) Uani 0.908(2) 1 d PDU A 1
C17 C 0.2811(4) 0.64993(16) 0.4756(2) 0.0499(8) Uani 0.908(2) 1 d PDU A 1
H17 H 0.2942 0.6953 0.4952 0.060 Uiso 0.908(2) 1 calc PR A 1
C18 C 0.3813(3) 0.60583(17) 0.5322(2) 0.0495(8) Uani 0.908(2) 1 d PDU A 1
H18 H 0.3639 0.5607 0.5118 0.059 Uiso 0.908(2) 1 calc PR A 1
C19 C 0.5155(14) 0.6182(5) 0.6223(10) 0.0470(10) Uani 0.657(3) 1 d PDU A 1
C20 C 0.6121(16) 0.5693(6) 0.6753(10) 0.0509(10) Uani 0.657(3) 1 d PDU A 1
H20 H 0.5980 0.5236 0.6579 0.061 Uiso 0.657(3) 1 calc PR A 1
S2 S 0.75831(17) 0.59726(9) 0.77413(12) 0.0534(5) Uani 0.657(3) 1 d PDU A 1
C21 C 0.6832(11) 0.6793(5) 0.7479(8) 0.0630(10) Uani 0.657(3) 1 d PDU A 1
H21 H 0.7244 0.7164 0.7895 0.076 Uiso 0.657(3) 1 calc PR A 1
C22 C 0.5654(13) 0.6839(6) 0.6658(9) 0.0523(16) Uani 0.657(3) 1 d PDU A 1
H22 H 0.5189 0.7246 0.6384 0.063 Uiso 0.657(3) 1 calc PR A 1
O4' O -0.393(2) 0.5651(10) 0.0008(16) 0.051(3) Uani 0.092(2) 1 d PDU A 2
O3' O -0.375(3) 0.6718(11) 0.058(2) 0.046(4) Uani 0.092(2) 1 d PDU A 2
H3" H -0.2893 0.6603 0.0937 0.069 Uiso 0.092(2) 1 calc PR A 2
C26' C -0.437(4) 0.6229(12) -0.009(3) 0.0423(7) Uani 0.092(2) 1 d PDU A 2
C25' C -0.583(2) 0.6456(9) -0.0876(15) 0.046(3) Uiso 0.092(2) 1 d PDU A 2
H25D H -0.5645 0.6872 -0.1196 0.055 Uiso 0.092(2) 1 calc PR A 2
H25C H -0.6567 0.6559 -0.0526 0.055 Uiso 0.092(2) 1 calc PR A 2
C24' C -0.652(2) 0.5938(9) -0.1710(14) 0.043(2) Uiso 0.092(2) 1 d PDU A 2
H24D H -0.5746 0.5796 -0.2008 0.052 Uiso 0.092(2) 1 calc PR A 2
H24C H -0.6818 0.5542 -0.1401 0.052 Uiso 0.092(2) 1 calc PR A 2
C23' C -0.787(5) 0.6199(10) -0.255(3) 0.0425(8) Uani 0.092(2) 1 d PDU A 2
O2' O -0.823(3) 0.6789(9) -0.267(2) 0.049(4) Uani 0.092(2) 1 d PDU A 2
O1' O -0.853(2) 0.5713(10) -0.3216(13) 0.047(3) Uani 0.092(2) 1 d PDU A 2
H1" H -0.9332 0.5857 -0.3621 0.071 Uiso 0.092(2) 1 calc PR A 2
C1' C -1.286(3) 0.5727(13) -0.612(2) 0.041(3) Uani 0.092(2) 1 d PDU A 2
H1' H -1.3225 0.5369 -0.6582 0.049 Uiso 0.092(2) 1 calc PR A 2
C2' C -1.149(3) 0.5672(13) -0.536(2) 0.044(3) Uani 0.092(2) 1 d PDU A 2
H2' H -1.0905 0.5287 -0.5353 0.053 Uiso 0.092(2) 1 calc PR A 2
N1' N -1.095(3) 0.6138(15) -0.464(2) 0.042(3) Uani 0.092(2) 1 d PDU A 2
C3' C -1.171(3) 0.6715(15) -0.473(3) 0.044(3) Uani 0.092(2) 1 d PDU A 2
H3' H -1.1274 0.7070 -0.4287 0.052 Uiso 0.092(2) 1 calc PR A 2
C4' C -1.313(4) 0.6818(16) -0.545(3) 0.0423(8) Uani 0.092(2) 1 d PDU A 2
H4' H -1.3678 0.7209 -0.5434 0.051 Uiso 0.092(2) 1 calc PR A 2
C5' C -1.372(4) 0.6324(14) -0.622(3) 0.0397(7) Uani 0.092(2) 1 d PDU A 2
C6' C -1.516(2) 0.6428(12) -0.7035(17) 0.043(3) Uani 0.092(2) 1 d PDU A 2
H6' H -1.5734 0.6801 -0.6977 0.052 Uiso 0.092(2) 1 calc PR A 2
C7' C -1.571(2) 0.6033(13) -0.7861(16) 0.044(3) Uani 0.092(2) 1 d PDU A 2
H7' H -1.5182 0.5654 -0.7965 0.053 Uiso 0.092(2) 1 calc PR A 2
C8' C -1.717(4) 0.6216(18) -0.859(3) 0.0453(8) Uani 0.199(3) 1 d PDU A 2
C9' C -1.765(3) 0.5680(13) -0.924(3) 0.0507(11) Uani 0.199(3) 1 d PDU A 2
H9' H -1.7139 0.5267 -0.9158 0.061 Uiso 0.199(3) 1 calc PR A 2
S1' S -1.9270(8) 0.5836(4) -1.0211(6) 0.076(2) Uani 0.199(3) 1 d PDU A 2
C10' C -1.9365(19) 0.6664(7) -0.9731(13) 0.060(3) Uani 0.199(3) 1 d PDU A 2
H10' H -2.0098 0.6987 -1.0047 0.072 Uiso 0.199(3) 1 calc PR A 2
C11' C -1.823(5) 0.6756(16) -0.885(3) 0.0483(9) Uani 0.199(3) 1 d PDU A 2
H11' H -1.8149 0.7141 -0.8438 0.058 Uiso 0.199(3) 1 calc PR A 2
C12' C 0.100(3) 0.6801(9) 0.346(3) 0.0476(8) Uani 0.092(2) 1 d PDU A 2
H12' H 0.1575 0.7180 0.3750 0.057 Uiso 0.092(2) 1 calc PR A 2
C13' C -0.035(3) 0.6880(12) 0.268(2) 0.048(3) Uani 0.092(2) 1 d PDU A 2
H13' H -0.0747 0.7316 0.2541 0.057 Uiso 0.092(2) 1 calc PR A 2
N2' N -0.113(3) 0.6371(13) 0.212(2) 0.046(3) Uani 0.092(2) 1 d PDU A 2
C14' C -0.058(4) 0.5749(13) 0.240(2) 0.045(3) Uani 0.092(2) 1 d PDU A 2
H14' H -0.1055 0.5385 0.1985 0.054 Uiso 0.092(2) 1 calc PR A 2
C15' C 0.067(3) 0.5615(10) 0.326(3) 0.045(3) Uani 0.092(2) 1 d PDU A 2
H15' H 0.0938 0.5170 0.3468 0.054 Uiso 0.092(2) 1 calc PR A 2
C16' C 0.150(4) 0.6153(9) 0.382(3) 0.0433(7) Uani 0.092(2) 1 d PDU A 2
C17' C 0.293(2) 0.6024(11) 0.4661(17) 0.044(3) Uani 0.092(2) 1 d PDU A 2
H17' H 0.3266 0.5577 0.4748 0.052 Uiso 0.092(2) 1 calc PR A 2
C18' C 0.378(2) 0.6477(12) 0.5306(16) 0.045(3) Uani 0.092(2) 1 d PDU A 2
H18' H 0.3548 0.6935 0.5179 0.054 Uiso 0.092(2) 1 calc PR A 2
C19' C 0.505(3) 0.6288(9) 0.6205(19) 0.0470(10) Uani 0.343(3) 1 d PDU A 2
C20' C 0.559(2) 0.6851(11) 0.6780(18) 0.0523(16) Uani 0.343(3) 1 d PDU A 2
H20' H 0.5079 0.7265 0.6664 0.063 Uiso 0.343(3) 1 calc PR A 2
S2' S 0.7238(5) 0.6736(2) 0.7709(4) 0.0630(10) Uani 0.343(3) 1 d PDU A 2
C21' C 0.7070(13) 0.5865(6) 0.7444(9) 0.059(3) Uani 0.343(3) 1 d PDU A 2
H21' H 0.7724 0.5544 0.7854 0.071 Uiso 0.343(3) 1 calc PR A 2
C22' C 0.595(3) 0.5706(10) 0.662(2) 0.0509(10) Uani 0.343(3) 1 d PDU A 2
H22' H 0.5759 0.5271 0.6345 0.061 Uiso 0.343(3) 1 calc PR A 2


_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
O4 C26 1.202(4) . ?
O3 C26 1.321(4) . ?
O3 H3A 0.8200 . ?
C26 C25 1.507(4) . ?
C25 C24 1.512(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C24 C23 1.495(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C23 O2 1.206(4) . ?
C23 O1 1.326(4) . ?
O1 H1A 0.8200 . ?
C1 C2 1.366(4) . ?
C1 C5 1.404(4) . ?
C1 H1 0.9300 . ?
C2 N1 1.328(4) . ?
C2 H2 0.9300 . ?
N1 C3 1.323(4) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.453(4) . ?
C6 C7 1.330(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.465(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.360(5) . ?
C8 C11 1.417(5) . ?
C9 S1 1.681(4) . ?
C9 H9 0.9300 . ?
S1 C10 1.770(5) . ?
C10 C11 1.336(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.365(5) . ?
C12 C16 1.394(4) . ?
C12 H12 0.9300 . ?
C13 N2 1.326(4) . ?
C13 H13 0.9300 . ?
N2 C14 1.335(4) . ?
C14 C15 1.392(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.470(4) . ?
C17 C18 1.325(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.465(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.357(10) . ?
C19 C22 1.436(11) . ?
C20 S2 1.671(8) . ?
C20 H20 0.9300 . ?
S2 C21 1.750(8) . ?
C21 C22 1.295(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
O4' C26' 1.203(6) . ?
O3' C26' 1.325(6) . ?
O3' H3" 0.8200 . ?
C26' C25' 1.506(6) . ?
C25' C24' 1.510(6) . ?
C25' H25D 0.9700 . ?
C25' H25C 0.9700 . ?
C24' C23' 1.497(6) . ?
C24' H24D 0.9700 . ?
C24' H24C 0.9700 . ?
C23' O2' 1.207(6) . ?
C23' O1' 1.325(6) . ?
O1' H1" 0.8200 . ?
C1' C2' 1.366(6) . ?
C1' C5' 1.404(6) . ?
C1' H1' 0.9300 . ?
C2' N1' 1.328(6) . ?
C2' H2' 0.9300 . ?
N1' C3' 1.323(6) . ?
C3' C4' 1.382(7) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.402(6) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.453(5) . ?
C6' C7' 1.330(6) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.443(15) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.362(7) . ?
C8' C11' 1.418(8) . ?
C9' S1' 1.682(6) . ?
C9' H9' 0.9300 . ?
S1' C10' 1.770(6) . ?
C10' C11' 1.335(8) . ?
C10' H10' 0.9300 . ?
C11' H11' 0.9300 . ?
C12' C13' 1.365(6) . ?
C12' C16' 1.395(6) . ?
C12' H12' 0.9300 . ?
C13' N2' 1.327(6) . ?
C13' H13' 0.9300 . ?
N2' C14' 1.335(6) . ?
C14' C15' 1.391(7) . ?
C14' H14' 0.9300 . ?
C15' C16' 1.388(6) . ?
C15' H15' 0.9300 . ?
C16' C17' 1.466(6) . ?
C17' C18' 1.323(6) . ?
C17' H17' 0.9300 . ?
C18' C19' 1.455(14) . ?
C18' H18' 0.9300 . ?
C19' C20' 1.358(15) . ?
C19' C22' 1.424(15) . ?
C20' S2' 1.661(12) . ?
C20' H20' 0.9300 . ?
S2' C21' 1.749(9) . ?
C21' C22' 1.301(14) . ?
C21' H21' 0.9300 . ?
C22' H22' 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
C26 O3 H3A 109.5 . . ?
O4 C26 O3 124.3(3) . . ?
O4 C26 C25 123.7(3) . . ?
O3 C26 C25 112.1(3) . . ?
C26 C25 C24 113.3(2) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C23 C24 C25 113.4(2) . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O2 C23 O1 123.7(3) . . ?
O2 C23 C24 124.6(3) . . ?
O1 C23 C24 111.8(3) . . ?
C23 O1 H1A 109.5 . . ?
C2 C1 C5 119.9(3) . . ?
C2 C1 H1 120.0 . . ?
C5 C1 H1 120.0 . . ?
N1 C2 C1 123.7(3) . . ?
N1 C2 H2 118.1 . . ?
C1 C2 H2 118.1 . . ?
C3 N1 C2 117.2(3) . . ?
N1 C3 C4 123.9(3) . . ?
N1 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C1 115.9(3) . . ?
C4 C5 C6 121.3(3) . . ?
C1 C5 C6 122.7(3) . . ?
C7 C6 C5 125.9(3) . . ?
C7 C6 H6 117.1 . . ?
C5 C6 H6 117.1 . . ?
C6 C7 C8 127.5(4) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
C9 C8 C11 111.3(3) . . ?
C9 C8 C7 123.5(4) . . ?
C11 C8 C7 125.2(4) . . ?
C8 C9 S1 113.5(3) . . ?
C8 C9 H9 123.2 . . ?
S1 C9 H9 123.2 . . ?
C9 S1 C10 90.9(3) . . ?
C11 C10 S1 110.0(4) . . ?
C11 C10 H10 125.0 . . ?
S1 C10 H10 125.0 . . ?
C10 C11 C8 114.2(4) . . ?
C10 C11 H11 122.9 . . ?
C8 C11 H11 122.9 . . ?
C13 C12 C16 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C16 C12 H12 119.9 . . ?
N2 C13 C12 124.1(3) . . ?
N2 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
C13 N2 C14 116.4(3) . . ?
N2 C14 C15 123.7(3) . . ?
N2 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C12 116.4(3) . . ?
C15 C16 C17 120.3(3) . . ?
C12 C16 C17 123.2(3) . . ?
C18 C17 C16 125.3(3) . . ?
C18 C17 H17 117.3 . . ?
C16 C17 H17 117.3 . . ?
C17 C18 C19 129.1(4) . . ?
C17 C18 H18 115.5 . . ?
C19 C18 H18 115.5 . . ?
C20 C19 C22 110.4(3) . . ?
C20 C19 C18 124.7(7) . . ?
C22 C19 C18 124.9(6) . . ?
C19 C20 S2 115.1(7) . . ?
C19 C20 H20 122.5 . . ?
S2 C20 H20 122.5 . . ?
C20 S2 C21 88.4(5) . . ?
C22 C21 S2 114.4(8) . . ?
C22 C21 H21 122.8 . . ?
S2 C21 H21 122.8 . . ?
C21 C22 C19 111.5(8) . . ?
C21 C22 H22 124.3 . . ?
C19 C22 H22 124.3 . . ?
C26' O3' H3" 109.5 . . ?
O4' C26' O3' 123.8(7) . . ?
O4' C26' C25' 123.8(8) . . ?
O3' C26' C25' 111.8(6) . . ?
C26' C25' C24' 113.8(6) . . ?
C26' C25' H25D 108.8 . . ?
C24' C25' H25D 108.8 . . ?
C26' C25' H25C 108.8 . . ?
C24' C25' H25C 108.8 . . ?
H25D C25' H25C 107.7 . . ?
C23' C24' C25' 113.3(6) . . ?
C23' C24' H24D 108.9 . . ?
C25' C24' H24D 108.9 . . ?
C23' C24' H24C 108.9 . . ?
C25' C24' H24C 108.9 . . ?
H24D C24' H24C 107.7 . . ?
O2' C23' O1' 123.6(7) . . ?
O2' C23' C24' 124.4(7) . . ?
O1' C23' C24' 111.7(6) . . ?
C23' O1' H1" 109.5 . . ?
C2' C1' C5' 119.9(5) . . ?
C2' C1' H1' 120.1 . . ?
C5' C1' H1' 120.1 . . ?
N1' C2' C1' 123.6(6) . . ?
N1' C2' H2' 118.2 . . ?
C1' C2' H2' 118.2 . . ?
C3' N1' C2' 117.1(5) . . ?
N1' C3' C4' 123.6(6) . . ?
N1' C3' H3' 118.2 . . ?
C4' C3' H3' 118.2 . . ?
C3' C4' C5' 119.1(5) . . ?
C3' C4' H4' 120.5 . . ?
C5' C4' H4' 120.5 . . ?
C4' C5' C1' 116.0(4) . . ?
C4' C5' C6' 121.3(5) . . ?
C1' C5' C6' 122.7(5) . . ?
C7' C6' C5' 125.6(7) . . ?
C7' C6' H6' 117.2 . . ?
C5' C6' H6' 117.2 . . ?
C6' C7' C8' 117.5(17) . . ?
C6' C7' H7' 121.2 . . ?
C8' C7' H7' 121.2 . . ?
C9' C8' C11' 111.1(5) . . ?
C9' C8' C7' 107.3(17) . . ?
C11' C8' C7' 141.5(17) . . ?
C8' C9' S1' 113.5(4) . . ?
C8' C9' H9' 123.3 . . ?
S1' C9' H9' 123.3 . . ?
C9' S1' C10' 90.8(4) . . ?
C11' C10' S1' 110.0(5) . . ?
C11' C10' H10' 125.0 . . ?
S1' C10' H10' 125.0 . . ?
C10' C11' C8' 114.0(6) . . ?
C10' C11' H11' 123.0 . . ?
C8' C11' H11' 123.0 . . ?
C13' C12' C16' 120.1(6) . . ?
C13' C12' H12' 120.0 . . ?
C16' C12' H12' 120.0 . . ?
N2' C13' C12' 123.9(6) . . ?
N2' C13' H13' 118.0 . . ?
C12' C13' H13' 118.0 . . ?
C13' N2' C14' 116.1(5) . . ?
N2' C14' C15' 123.7(6) . . ?
N2' C14' H14' 118.2 . . ?
C15' C14' H14' 118.2 . . ?
C16' C15' C14' 119.3(5) . . ?
C16' C15' H15' 120.4 . . ?
C14' C15' H15' 120.4 . . ?
C15' C16' C12' 116.0(5) . . ?
C15' C16' C17' 120.1(6) . . ?
C12' C16' C17' 123.5(6) . . ?
C18' C17' C16' 126.8(7) . . ?
C18' C17' H17' 116.6 . . ?
C16' C17' H17' 116.6 . . ?
C17' C18' C19' 122.7(16) . . ?
C17' C18' H18' 118.6 . . ?
C19' C18' H18' 118.6 . . ?
C20' C19' C22' 111.5(5) . . ?
C20' C19' C18' 109.2(15) . . ?
C22' C19' C18' 139.2(15) . . ?
C19' C20' S2' 114.1(9) . . ?
C19' C20' H20' 122.9 . . ?
S2' C20' H20' 122.9 . . ?
C20' S2' C21' 88.6(7) . . ?
C22' C21' S2' 114.1(9) . . ?
C22' C21' H21' 122.9 . . ?
S2' C21' H21' 122.9 . . ?
C21' C22' C19' 110.8(10) . . ?
C21' C22' H22' 124.6 . . ?
C19' C22' H22' 124.6 . . ?

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
O4 C26 C25 C24 -6.0(7) . . . . ?
O3 C26 C25 C24 173.6(4) . . . . ?
C26 C25 C24 C23 -179.9(4) . . . . ?
C25 C24 C23 O2 1.1(8) . . . . ?
C25 C24 C23 O1 -179.3(4) . . . . ?
C5 C1 C2 N1 0.4(6) . . . . ?
C1 C2 N1 C3 -1.0(5) . . . . ?
C2 N1 C3 C4 1.5(5) . . . . ?
N1 C3 C4 C5 -1.3(6) . . . . ?
C3 C4 C5 C1 0.5(6) . . . . ?
C3 C4 C5 C6 179.2(3) . . . . ?
C2 C1 C5 C4 -0.1(6) . . . . ?
C2 C1 C5 C6 -178.8(4) . . . . ?
C4 C5 C6 C7 174.1(3) . . . . ?
C1 C5 C6 C7 -7.3(6) . . . . ?
C5 C6 C7 C8 -179.2(9) . . . . ?
C6 C7 C8 C9 -174.7(11) . . . . ?
C6 C7 C8 C11 6(2) . . . . ?
C11 C8 C9 S1 2.2(17) . . . . ?
C7 C8 C9 S1 -177.0(12) . . . . ?
C8 C9 S1 C10 -1.5(12) . . . . ?
C9 S1 C10 C11 0.3(8) . . . . ?
S1 C10 C11 C8 0.9(12) . . . . ?
C9 C8 C11 C10 -2.0(17) . . . . ?
C7 C8 C11 C10 177.2(12) . . . . ?
C16 C12 C13 N2 -0.3(5) . . . . ?
C12 C13 N2 C14 0.6(5) . . . . ?
C13 N2 C14 C15 -0.5(5) . . . . ?
N2 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C12 0.2(6) . . . . ?
C14 C15 C16 C17 -179.7(4) . . . . ?
C13 C12 C16 C15 -0.1(6) . . . . ?
C13 C12 C16 C17 179.8(4) . . . . ?
C15 C16 C17 C18 176.3(4) . . . . ?
C12 C16 C17 C18 -3.6(7) . . . . ?
C16 C17 C18 C19 178.5(11) . . . . ?
C17 C18 C19 C20 -179.9(14) . . . . ?
C17 C18 C19 C22 -1(2) . . . . ?
C22 C19 C20 S2 0(2) . . . . ?
C18 C19 C20 S2 179.0(14) . . . . ?
C19 C20 S2 C21 2.6(16) . . . . ?
C20 S2 C21 C22 -5.2(14) . . . . ?
S2 C21 C22 C19 6.3(19) . . . . ?
C20 C19 C22 C21 -4(2) . . . . ?
C18 C19 C22 C21 177.0(16) . . . . ?
O4' C26' C25' C24' -14(7) . . . . ?
O3' C26' C25' C24' 175(4) . . . . ?
C26' C25' C24' C23' -173(4) . . . . ?
C25' C24' C23' O2' 13(8) . . . . ?
C25' C24' C23' O1' -173(4) . . . . ?
C5' C1' C2' N1' 5(8) . . . . ?
C1' C2' N1' C3' -7(7) . . . . ?
C2' N1' C3' C4' 9(7) . . . . ?
N1' C3' C4' C5' -8(8) . . . . ?
C3' C4' C5' C1' 5(7) . . . . ?
C3' C4' C5' C6' -176(5) . . . . ?
C2' C1' C5' C4' -4(7) . . . . ?
C2' C1' C5' C6' 177(4) . . . . ?
C4' C5' C6' C7' 171(4) . . . . ?
C1' C5' C6' C7' -10(7) . . . . ?
C5' C6' C7' C8' 180(5) . . . . ?
C6' C7' C8' C9' -168(4) . . . . ?
C6' C7' C8' C11' 12(11) . . . . ?
C11' C8' C9' S1' 5(7) . . . . ?
C7' C8' C9' S1' -175(4) . . . . ?
C8' C9' S1' C10' -1(5) . . . . ?
C9' S1' C10' C11' -3(4) . . . . ?
S1' C10' C11' C8' 7(6) . . . . ?
C9' C8' C11' C10' -8(7) . . . . ?
C7' C8' C11' C10' 172(8) . . . . ?
C16' C12' C13' N2' -11(7) . . . . ?
C12' C13' N2' C14' 5(7) . . . . ?
C13' N2' C14' C15' 5(7) . . . . ?
N2' C14' C15' C16' -7(7) . . . . ?
C14' C15' C16' C12' 1(7) . . . . ?
C14' C15' C16' C17' -173(5) . . . . ?
C13' C12' C16' C15' 8(7) . . . . ?
C13' C12' C16' C17' -179(4) . . . . ?
C15' C16' C17' C18' -174(4) . . . . ?
C12' C16' C17' C18' 13(7) . . . . ?
C16' C17' C18' C19' 171(4) . . . . ?
C17' C18' C19' C20' -173(3) . . . . ?
C17' C18' C19' C22' 12(7) . . . . ?
C22' C19' C20' S2' 7(4) . . . . ?
C18' C19' C20' S2' -169(3) . . . . ?
C19' C20' S2' C21' -9(3) . . . . ?
C20' S2' C21' C22' 8(2) . . . . ?
S2' C21' C22' C19' -6(4) . . . . ?
C20' C19' C22' C21' -1(4) . . . . ?
C18' C19' C22' C21' 174(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.043
_database_code_depnum_ccdc_archive 'CCDC 989758'
#######################################################################
#
#                 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_mcg149

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
rctt-1,3-bis(4-pyridyl)-2,4-bis(3-thienyl) cyclobutane 
;
_chemical_name_common            4p3tc
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 N2 S2'
_chemical_formula_sum            'C22 H18 N2 S2'
_chemical_formula_weight         374.50

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   P21/c

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                   11.6886(12)
_cell_length_b                   15.1755(15)
_cell_length_c                   12.1662(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.334(5)
_cell_angle_gamma                90.00
_cell_volume                     1917.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6496
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      25.35

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9043
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10820
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3380
_reflns_number_gt                2218
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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. 

 One thiophene ring is disordered by a 180 degree rotation.
 The minor component has 'prime' labels. The relative occupancies
 refined to 0.648(3) and 0.352(3). Atom sites in close proximity were 
 assigned the same anisotropic displacement parameters.The atoms attached
 to the cyclobutane ring were restrained to the same distance. 
;

_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)+(0.0572P)²+0.5722P] 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         3380
_refine_ls_number_parameters     251
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_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 1.0225(2) 0.35062(16) 0.7539(2) 0.0578(6) Uani 1 1 d . . .
H1 H 0.9724 0.2999 0.7350 0.069 Uiso 1 1 calc R . .
C2 C 0.9846(3) 0.42593(19) 0.7920(3) 0.0680(7) Uani 1 1 d . . .
H2 H 0.9074 0.4240 0.7967 0.082 Uiso 1 1 calc R . .
N1 N 1.0504(2) 0.50075(14) 0.8223(2) 0.0705(6) Uani 1 1 d . . .
C3 C 1.1598(3) 0.50032(16) 0.8149(2) 0.0656(7) Uani 1 1 d . . .
H3 H 1.2091 0.5515 0.8369 0.079 Uiso 1 1 calc R . .
C4 C 1.2053(2) 0.42952(14) 0.7769(2) 0.0538(6) Uani 1 1 d . . .
H4 H 1.2828 0.4339 0.7732 0.065 Uiso 1 1 calc R . .
C5 C 1.1364(2) 0.35146(14) 0.74420(18) 0.0449(5) Uani 1 1 d . . .
C6 C 1.1851(2) 0.27415(13) 0.70163(19) 0.0441(5) Uani 1 1 d . B .
H6 H 1.2748 0.2859 0.7211 0.053 Uiso 1 1 calc R . .
C7 C 1.1776(2) 0.17981(13) 0.74492(18) 0.0445(5) Uani 1 1 d D . .
H7 H 1.0968 0.1728 0.7500 0.053 Uiso 1 1 calc R A 1
C8 C 1.2890(17) 0.147(3) 0.865(2) 0.0474(19) Uani 0.648(3) 1 d PD B 1
C9 C 1.4154(19) 0.1680(15) 0.911(2) 0.061(2) Uani 0.648(3) 1 d PD B 1
H9 H 1.4494 0.2037 0.8712 0.074 Uiso 0.648(3) 1 calc PR B 1
S1 S 1.50432(19) 0.1206(2) 1.05296(18) 0.0858(6) Uani 0.648(3) 1 d PD B 1
C10 C 1.3780(15) 0.0617(13) 1.0438(14) 0.0861(12) Uani 0.648(3) 1 d PD B 1
H10 H 1.3824 0.0188 1.1002 0.103 Uiso 0.648(3) 1 calc PR B 1
C11 C 1.2694(13) 0.086(3) 0.943(2) 0.0641(11) Uani 0.648(3) 1 d PD B 1
H11 H 1.1885 0.0643 0.9257 0.077 Uiso 0.648(3) 1 calc PR B 1
C8' C 1.273(3) 0.143(5) 0.863(4) 0.0474(19) Uani 0.352(3) 1 d PD B 2
C9' C 1.249(2) 0.084(6) 0.934(4) 0.0641(11) Uani 0.352(3) 1 d PD B 2
H9' H 1.1691 0.0593 0.9118 0.077 Uiso 0.352(3) 1 calc PR B 2
S1' S 1.3851(8) 0.0625(6) 1.0681(6) 0.0861(12) Uani 0.352(3) 1 d PD B 2
C10' C 1.4788(15) 0.1234(15) 1.0251(16) 0.0858(6) Uani 0.352(3) 1 d PD B 2
H10' H 1.5683 0.1248 1.0664 0.103 Uiso 0.352(3) 1 calc PR B 2
C11' C 1.404(4) 0.170(3) 0.922(4) 0.061(2) Uani 0.352(3) 1 d PD B 2
H11' H 1.4361 0.2148 0.8919 0.074 Uiso 0.352(3) 1 calc PR B 2
C12 C 1.3126(2) 0.02473(16) 0.6354(2) 0.0580(6) Uani 1 1 d . B .
H12 H 1.2572 -0.0153 0.6444 0.070 Uiso 1 1 calc R . .
C13 C 1.4276(3) -0.00389(19) 0.6414(2) 0.0707(7) Uani 1 1 d . . .
H13 H 1.4460 -0.0638 0.6531 0.085 Uiso 1 1 calc R . .
N2 N 1.5131(2) 0.04826(18) 0.6317(2) 0.0748(6) Uani 1 1 d . . .
C14 C 1.4808(2) 0.1318(2) 0.6103(2) 0.0687(7) Uani 1 1 d . . .
H14 H 1.5379 0.1699 0.6007 0.082 Uiso 1 1 calc R . .
C15 C 1.3679(2) 0.16704(17) 0.6012(2) 0.0580(6) Uani 1 1 d . B .
H15 H 1.3508 0.2268 0.5854 0.070 Uiso 1 1 calc R . .
C16 C 1.2800(2) 0.11314(15) 0.61569(18) 0.0452(5) Uani 1 1 d . . .
C17 C 1.15864(19) 0.14510(14) 0.61540(18) 0.0439(5) Uani 1 1 d . B .
H17 H 1.0889 0.1018 0.5795 0.053 Uiso 1 1 calc R . .
C18 C 1.1130(2) 0.23923(14) 0.56418(19) 0.0458(5) Uani 1 1 d . . .
H18 H 1.1532 0.2603 0.5140 0.055 Uiso 1 1 calc R B .
C19 C 0.9701(2) 0.25364(15) 0.50133(19) 0.0497(6) Uani 1 1 d . B .
C20 C 0.8794(2) 0.19768(17) 0.5011(2) 0.0626(7) Uani 1 1 d . . .
H20 H 0.8978 0.1426 0.5389 0.075 Uiso 1 1 calc R B .
S2 S 0.72762(7) 0.24001(6) 0.42333(9) 0.0967(3) Uani 1 1 d . B .
C21 C 0.7817(3) 0.33392(19) 0.3895(3) 0.0844(9) Uani 1 1 d . . .
H21 H 0.7295 0.3806 0.3449 0.101 Uiso 1 1 calc R B .
C22 C 0.9125(3) 0.33228(18) 0.4365(2) 0.0704(7) Uani 1 1 d . B .
H22 H 0.9595 0.3784 0.4269 0.084 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
C1 C2 1.381(3) . ?
C1 C5 1.389(3) . ?
C2 N1 1.325(3) . ?
N1 C3 1.323(3) . ?
C3 C4 1.370(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.496(3) . ?
C6 C7 1.542(3) . ?
C6 C18 1.579(3) . ?
C7 C8' 1.464(7) . ?
C7 C8 1.525(6) . ?
C7 C17 1.578(3) . ?
C8 C9 1.355(10) . ?
C8 C11 1.419(9) . ?
C9 S1 1.711(13) . ?
S1 C10 1.685(13) . ?
C10 C11 1.351(18) . ?
C8' C9' 1.355(12) . ?
C8' C11' 1.419(11) . ?
C9' S1' 1.710(15) . ?
S1' C10' 1.689(13) . ?
C10' C11' 1.352(19) . ?
C12 C13 1.381(3) . ?
C12 C16 1.385(3) . ?
C13 N2 1.323(3) . ?
N2 C14 1.315(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.387(3) . ?
C16 C17 1.497(3) . ?
C17 C18 1.552(3) . ?
C18 C19 1.499(3) . ?
C19 C20 1.357(3) . ?
C19 C22 1.418(3) . ?
C20 S2 1.707(2) . ?
S2 C21 1.685(3) . ?
C21 C22 1.365(4) . ?

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 119.3(2) . . ?
N1 C2 C1 124.6(2) . . ?
C3 N1 C2 115.6(2) . . ?
N1 C3 C4 124.3(2) . . ?
C3 C4 C5 120.2(2) . . ?
C4 C5 C1 115.9(2) . . ?
C4 C5 C6 120.46(19) . . ?
C1 C5 C6 123.6(2) . . ?
C5 C6 C7 121.30(17) . . ?
C5 C6 C18 121.79(17) . . ?
C7 C6 C18 87.92(15) . . ?
C8' C7 C8 7(2) . . ?
C8' C7 C6 123(3) . . ?
C8 C7 C6 118.2(14) . . ?
C8' C7 C17 123(4) . . ?
C8 C7 C17 120.8(18) . . ?
C6 C7 C17 88.44(15) . . ?
C9 C8 C11 110.8(3) . . ?
C9 C8 C7 127.7(15) . . ?
C11 C8 C7 121.6(14) . . ?
C8 C9 S1 111.3(5) . . ?
C10 S1 C9 92.8(9) . . ?
C11 C10 S1 110.2(13) . . ?
C10 C11 C8 114.5(8) . . ?
C9' C8' C11' 110.8(4) . . ?
C9' C8' C7 126(3) . . ?
C11' C8' C7 123(3) . . ?
C8' C9' S1' 111.4(6) . . ?
C10' S1' C9' 92.7(10) . . ?
C11' C10' S1' 109.8(14) . . ?
C10' C11' C8' 114.1(9) . . ?
C13 C12 C16 119.8(2) . . ?
N2 C13 C12 124.3(3) . . ?
C14 N2 C13 115.7(2) . . ?
N2 C14 C15 124.5(3) . . ?
C14 C15 C16 119.9(2) . . ?
C12 C16 C15 115.6(2) . . ?
C12 C16 C17 120.0(2) . . ?
C15 C16 C17 124.4(2) . . ?
C16 C17 C18 116.74(18) . . ?
C16 C17 C7 114.04(16) . . ?
C18 C17 C7 87.61(15) . . ?
C19 C18 C17 115.87(18) . . ?
C19 C18 C6 114.78(17) . . ?
C17 C18 C6 88.03(15) . . ?
C20 C19 C22 110.8(2) . . ?
C20 C19 C18 126.6(2) . . ?
C22 C19 C18 122.6(2) . . ?
C19 C20 S2 112.20(19) . . ?
C21 S2 C20 92.45(13) . . ?
C22 C21 S2 110.9(2) . . ?
C21 C22 C19 113.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.047
_database_code_depnum_ccdc_archive 'CCDC 989759'
#######################################################################
#
#                 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_mcg13129

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
1-(4-pyridyl)-2-(3-thienyl)ethylene pentanedioic acid 
;
_chemical_name_common            'BPTE Glutaric Acid'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C11 H9 N S), C5 H8 O4'
_chemical_formula_sum            'C27 H26 N2 O4 S2'
_chemical_formula_weight         506.62

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           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   15.9350(16)
_cell_length_b                   7.3782(7)
_cell_length_c                   21.823(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.382(5)
_cell_angle_gamma                90.00
_cell_volume                     2523.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      25.49

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8990
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(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  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43736
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4433
_reflns_number_gt                3525
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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. 

 One 1-(4-pyridyl)-2-(3-thienyl)ethylene molecule is disordered by a 180 
 degree rotation.The minor component has 'B' labels. The relative occupancies
 refined to 0.633(1) : 0.367(1). Atom sites in close proximity were assigned the
 same anisotropic displacement parameters. 
   
;

_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)+(0.0403P)²+0.9955P] 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         4433
_refine_ls_number_parameters     364
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.053
_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
C1A C -0.3291(3) 0.9122(8) -0.4652(2) 0.0496(8) Uani 0.6332(11) 1 d PD A 1
H1A H -0.2761 0.9744 -0.4592 0.059 Uiso 0.6332(11) 1 calc PR A 1
C2A C -0.3808(4) 0.9071(14) -0.5232(3) 0.0519(10) Uani 0.6332(11) 1 d PD A 1
H2A H -0.3627 0.9742 -0.5556 0.062 Uiso 0.6332(11) 1 calc PR A 1
N1A N -0.4533(5) 0.8170(13) -0.5374(2) 0.0417(11) Uani 0.6332(11) 1 d PD A 1
C3A C -0.4789(2) 0.7297(5) -0.4902(2) 0.0495(8) Uani 0.6332(11) 1 d PD A 1
H3A H -0.5310 0.6642 -0.4983 0.059 Uiso 0.6332(11) 1 calc PR A 1
C4A C -0.4329(2) 0.7309(5) -0.43052(16) 0.0492(8) Uani 0.6332(11) 1 d PD A 1
H4A H -0.4540 0.6665 -0.3988 0.059 Uiso 0.6332(11) 1 calc PR A 1
C5A C -0.3562(2) 0.8242(5) -0.41558(13) 0.0396(8) Uani 0.6332(11) 1 d PD A 1
C6A C -0.30466(18) 0.8311(4) -0.35315(13) 0.0458(6) Uani 0.6332(11) 1 d PD A 1
H6A H -0.2609 0.9200 -0.3464 0.055 Uiso 0.6332(11) 1 calc PR A 1
C7A C -0.31215(16) 0.7272(4) -0.30488(13) 0.0428(6) Uani 0.6332(11) 1 d PD A 1
H7A H -0.3558 0.6379 -0.3112 0.051 Uiso 0.6332(11) 1 calc PR A 1
C8A C -0.2597(6) 0.7374(14) -0.24301(19) 0.0408(10) Uani 0.6332(11) 1 d PD A 1
C9A C -0.2675(2) 0.6192(4) -0.19561(17) 0.0447(8) Uani 0.6332(11) 1 d PD A 1
H9A H -0.3084 0.5243 -0.1995 0.054 Uiso 0.6332(11) 1 calc PR A 1
S1A S -0.19609(5) 0.66155(12) -0.12934(4) 0.0553(2) Uani 0.6332(11) 1 d PD A 1
C10A C -0.15425(18) 0.8418(4) -0.16300(14) 0.0429(7) Uani 0.6332(11) 1 d PD A 1
H10A H -0.1122 0.9218 -0.1415 0.051 Uiso 0.6332(11) 1 calc PR A 1
C11A C -0.1890(3) 0.8557(6) -0.22452(18) 0.0455(10) Uani 0.6332(11) 1 d PD A 1
H11A H -0.1682 0.9361 -0.2523 0.055 Uiso 0.6332(11) 1 calc PR A 1
C1B C -0.4601(4) 0.7072(10) -0.4545(3) 0.0496(8) Uani 0.3668(11) 1 d PD A 2
H1B H -0.4935 0.6290 -0.4339 0.059 Uiso 0.3668(11) 1 calc PR A 2
C2B C -0.4862(5) 0.7518(12) -0.5163(3) 0.0519(10) Uani 0.3668(11) 1 d PD A 2
H2B H -0.5403 0.7077 -0.5361 0.062 Uiso 0.3668(11) 1 calc PR A 2
N1B N -0.4431(9) 0.850(3) -0.5504(3) 0.057(3) Uani 0.3668(11) 1 d PD A 2
C3B C -0.3680(8) 0.914(2) -0.5208(4) 0.0495(8) Uani 0.3668(11) 1 d PD A 2
H3B H -0.3321 0.9765 -0.5442 0.059 Uiso 0.3668(11) 1 calc PR A 2
C4B C -0.3412(5) 0.8938(15) -0.4575(4) 0.0492(8) Uani 0.3668(11) 1 d PD A 2
H4B H -0.2926 0.9590 -0.4373 0.059 Uiso 0.3668(11) 1 calc PR A 2
C5B C -0.3837(4) 0.7794(10) -0.4227(2) 0.0396(8) Uani 0.3668(11) 1 d PD A 2
C6B C -0.3531(3) 0.7370(6) -0.35718(19) 0.0458(6) Uani 0.3668(11) 1 d PD A 2
H6B H -0.3833 0.6461 -0.3392 0.055 Uiso 0.3668(11) 1 calc PR A 2
C7B C -0.2872(3) 0.8132(7) -0.32024(19) 0.0428(6) Uani 0.3668(11) 1 d PD A 2
H7B H -0.2592 0.9091 -0.3375 0.051 Uiso 0.3668(11) 1 calc PR A 2
C8B C -0.2539(11) 0.764(2) -0.2561(4) 0.0408(10) Uani 0.3668(11) 1 d PD A 2
C9B C -0.1948(6) 0.8676(11) -0.2172(3) 0.0447(8) Uani 0.3668(11) 1 d PD A 2
H9B H -0.1743 0.9815 -0.2285 0.054 Uiso 0.3668(11) 1 calc PR A 2
S1B S -0.16301(11) 0.7679(3) -0.14674(8) 0.0553(2) Uani 0.3668(11) 1 d PD A 2
C10B C -0.2416(3) 0.6085(6) -0.1623(2) 0.0429(7) Uani 0.3668(11) 1 d PD A 2
H10B H -0.2531 0.5202 -0.1332 0.051 Uiso 0.3668(11) 1 calc PR A 2
C11B C -0.2859(3) 0.6238(9) -0.2216(2) 0.0455(10) Uani 0.3668(11) 1 d PD A 2
H11B H -0.3330 0.5490 -0.2382 0.055 Uiso 0.3668(11) 1 calc PR A 2
C12 C -0.07240(13) 0.2942(3) 0.14044(10) 0.0533(5) Uani 1 1 d . . .
H12 H -0.0164 0.3392 0.1412 0.064 Uiso 1 1 calc R . .
C13 C -0.12733(14) 0.2743(3) 0.08481(10) 0.0592(5) Uani 1 1 d . . .
H13 H -0.1074 0.3066 0.0478 0.071 Uiso 1 1 calc R . .
N2 N -0.20689(11) 0.2125(2) 0.07944(8) 0.0539(4) Uani 1 1 d . . .
C14 C -0.23358(12) 0.1723(3) 0.13246(9) 0.0505(5) Uani 1 1 d . . .
H14 H -0.2905 0.1311 0.1300 0.061 Uiso 1 1 calc R . .
C15 C -0.18319(12) 0.1875(2) 0.19008(9) 0.0474(4) Uani 1 1 d . . .
H15 H -0.2055 0.1566 0.2262 0.057 Uiso 1 1 calc R . .
C16 C -0.09893(11) 0.2481(2) 0.19595(9) 0.0438(4) Uani 1 1 d . . .
C17 C -0.04070(11) 0.2647(2) 0.25520(9) 0.0465(4) Uani 1 1 d . . .
H17 H 0.0164 0.2989 0.2538 0.056 Uiso 1 1 calc R . .
C18 C -0.06020(11) 0.2364(2) 0.31109(9) 0.0464(4) Uani 1 1 d . . .
H18 H -0.1174 0.2023 0.3121 0.056 Uiso 1 1 calc R . .
C19 C -0.00321(11) 0.2521(2) 0.37085(9) 0.0464(4) Uani 1 1 d . . .
C20 C -0.03044(13) 0.2298(3) 0.42545(10) 0.0673(6) Uani 1 1 d . . .
H20 H -0.0879 0.2034 0.4285 0.081 Uiso 1 1 calc R . .
S2 S 0.04937(4) 0.25395(11) 0.48826(3) 0.0815(2) Uani 1 1 d . . .
C21 C 0.12182(13) 0.2961(3) 0.44189(11) 0.0642(6) Uani 1 1 d . . .
H21 H 0.1805 0.3203 0.4569 0.077 Uiso 1 1 calc R . .
C22 C 0.08572(12) 0.2909(3) 0.38091(11) 0.0549(5) Uani 1 1 d . . .
H22 H 0.1166 0.3112 0.3481 0.066 Uiso 1 1 calc R . .
O1 O -0.41144(9) 0.2952(2) -0.31299(6) 0.0602(4) Uani 1 1 d . . .
O2 O -0.50559(10) 0.0745(2) -0.34140(7) 0.0761(5) Uani 1 1 d . . .
H2 H -0.5096 0.1239 -0.3765 0.114 Uiso 1 1 calc R . .
C23 C -0.44813(11) 0.1609(3) -0.30079(9) 0.0493(5) Uani 1 1 d . . .
C24 C -0.43541(11) 0.0704(3) -0.23829(9) 0.0484(4) Uani 1 1 d . . .
H24A H -0.4156 -0.0552 -0.2429 0.058 Uiso 1 1 calc R . .
H24B H -0.4913 0.0632 -0.2246 0.058 Uiso 1 1 calc R . .
C25 C -0.37263(11) 0.1632(2) -0.18778(8) 0.0460(4) Uani 1 1 d . . .
H25A H -0.3179 0.1808 -0.2024 0.055 Uiso 1 1 calc R . .
H25B H -0.3950 0.2842 -0.1794 0.055 Uiso 1 1 calc R . .
C26 C -0.35711(11) 0.0543(2) -0.12817(8) 0.0462(4) Uani 1 1 d . . .
H26A H -0.4126 0.0318 -0.1151 0.055 Uiso 1 1 calc R . .
H26B H -0.3329 -0.0648 -0.1366 0.055 Uiso 1 1 calc R . .
C27 C -0.29819(11) 0.1431(3) -0.07540(9) 0.0463(4) Uani 1 1 d . . .
O3 O -0.24816(9) 0.2614(2) -0.08164(7) 0.0647(4) Uani 1 1 d . . .
O4 O -0.30700(9) 0.0785(2) -0.02060(6) 0.0638(4) Uani 1 1 d . . .
H4 H -0.2736 0.1331 0.0076 0.096 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
C1A C2A 1.379(5) . ?
C1A C5A 1.397(4) . ?
C2A N1A 1.320(8) . ?
N1A C3A 1.338(7) . ?
C3A C4A 1.375(5) . ?
C4A C5A 1.389(4) . ?
C5A C6A 1.459(4) . ?
C6A C7A 1.325(3) . ?
C7A C8A 1.456(4) . ?
C8A C9A 1.375(6) . ?
C8A C11A 1.425(6) . ?
C9A S1A 1.700(4) . ?
S1A C10A 1.712(3) . ?
C10A C11A 1.360(5) . ?
C1B C2B 1.377(6) . ?
C1B C5B 1.395(5) . ?
C2B N1B 1.318(9) . ?
N1B C3B 1.341(9) . ?
C3B C4B 1.378(7) . ?
C4B C5B 1.390(6) . ?
C5B C6B 1.460(4) . ?
C6B C7B 1.328(4) . ?
C7B C8B 1.451(4) . ?
C8B C9B 1.379(8) . ?
C8B C11B 1.427(8) . ?
C9B S1B 1.698(5) . ?
S1B C10B 1.707(4) . ?
C10B C11B 1.362(5) . ?
C12 C13 1.371(3) . ?
C12 C16 1.395(3) . ?
C13 N2 1.332(3) . ?
N2 C14 1.336(2) . ?
C14 C15 1.369(3) . ?
C15 C16 1.399(3) . ?
C16 C17 1.455(3) . ?
C17 C18 1.328(3) . ?
C18 C19 1.453(3) . ?
C19 C20 1.350(3) . ?
C19 C22 1.424(3) . ?
C20 S2 1.703(2) . ?
S2 C21 1.695(2) . ?
C21 C22 1.352(3) . ?
O1 C23 1.205(2) . ?
O2 C23 1.318(2) . ?
C23 C24 1.499(3) . ?
C24 C25 1.512(2) . ?
C25 C26 1.511(2) . ?
C26 C27 1.499(3) . ?
C27 O3 1.206(2) . ?
C27 O4 1.318(2) . ?

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 C1A C5A 118.8(4) . . ?
N1A C2A C1A 125.6(5) . . ?
C2A N1A C3A 115.9(3) . . ?
N1A C3A C4A 122.7(4) . . ?
C3A C4A C5A 121.5(3) . . ?
C4A C5A C1A 115.5(2) . . ?
C4A C5A C6A 124.0(3) . . ?
C1A C5A C6A 120.5(3) . . ?
C7A C6A C5A 127.3(3) . . ?
C6A C7A C8A 126.0(3) . . ?
C9A C8A C11A 110.4(3) . . ?
C9A C8A C7A 123.4(5) . . ?
C11A C8A C7A 125.9(4) . . ?
C8A C9A S1A 112.7(3) . . ?
C9A S1A C10A 91.74(15) . . ?
C11A C10A S1A 111.2(2) . . ?
C10A C11A C8A 113.2(3) . . ?
C2B C1B C5B 118.5(5) . . ?
N1B C2B C1B 126.1(6) . . ?
C2B N1B C3B 115.7(4) . . ?
N1B C3B C4B 122.1(5) . . ?
C3B C4B C5B 121.4(5) . . ?
C4B C5B C1B 115.4(3) . . ?
C4B C5B C6B 123.8(4) . . ?
C1B C5B C6B 120.8(4) . . ?
C7B C6B C5B 126.3(4) . . ?
C6B C7B C8B 126.3(5) . . ?
C9B C8B C11B 110.3(4) . . ?
C9B C8B C7B 123.1(7) . . ?
C11B C8B C7B 126.0(6) . . ?
C8B C9B S1B 112.1(4) . . ?
C9B S1B C10B 91.7(2) . . ?
C11B C10B S1B 111.6(3) . . ?
C10B C11B C8B 112.9(4) . . ?
C13 C12 C16 119.86(18) . . ?
N2 C13 C12 124.07(18) . . ?
C13 N2 C14 116.49(18) . . ?
N2 C14 C15 123.49(18) . . ?
C14 C15 C16 120.30(17) . . ?
C12 C16 C15 115.75(18) . . ?
C12 C16 C17 120.44(17) . . ?
C15 C16 C17 123.81(17) . . ?
C18 C17 C16 125.84(17) . . ?
C17 C18 C19 126.85(17) . . ?
C20 C19 C22 110.98(18) . . ?
C20 C19 C18 122.29(17) . . ?
C22 C19 C18 126.73(18) . . ?
C19 C20 S2 112.68(15) . . ?
C21 S2 C20 91.65(11) . . ?
C22 C21 S2 111.58(15) . . ?
C21 C22 C19 113.11(19) . . ?
O1 C23 O2 123.71(19) . . ?
O1 C23 C24 125.18(17) . . ?
O2 C23 C24 111.11(18) . . ?
C23 C24 C25 115.13(16) . . ?
C26 C25 C24 111.76(15) . . ?
C27 C26 C25 114.29(15) . . ?
O3 C27 O4 123.02(18) . . ?
O3 C27 C26 124.38(17) . . ?
O4 C27 C26 112.60(16) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.031
_database_code_depnum_ccdc_archive 'CCDC 989760'
#######################################################################
#
#                 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_mcg1394

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
1-(4-pyridyl)-2-(3-thienyl)ethylene hexanedioic acid 
;
_chemical_name_common            'BPTE Adipic Acid'
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H9 N S, C6 H10 O4'
_chemical_formula_sum            'C17 H19 N O4 S'
_chemical_formula_weight         333.39

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

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

_cell_length_a                   5.6534(6)
_cell_length_b                   8.1587(8)
_cell_length_c                   18.996(2)
_cell_angle_alpha                83.851(5)
_cell_angle_beta                 83.879(5)
_cell_angle_gamma                74.142(5)
_cell_volume                     835.24(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1531
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      25.35

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9487
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3741
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.1250
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2472
_reflns_number_gt                1190
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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.

 The high angle data was very weak, thus 'ACTA 50' instruction was used in the 
 diffrn_measured_fraction_theta_full line.  
;

_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)+(0.0335P)²+0.3587P] 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         2472
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_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
S1 S 0.7593(2) 0.02253(16) 0.43813(6) 0.0734(5) Uani 1 1 d . . .
O1 O 0.0792(5) 0.7619(4) 0.92078(16) 0.0786(10) Uani 1 1 d . . .
H1A H -0.0445 0.7620 0.9476 0.118 Uiso 1 1 calc R . .
O3 O 0.7716(5) 0.3877(4) 0.52984(15) 0.0686(9) Uani 1 1 d . . .
H3A H 0.8789 0.3999 0.4987 0.103 Uiso 1 1 calc R . .
O2 O -0.0757(5) 0.6050(4) 0.86000(16) 0.0871(11) Uani 1 1 d . . .
O4 O 0.8817(5) 0.5945(4) 0.57531(14) 0.0716(10) Uani 1 1 d . . .
C15 C 0.5336(6) 0.5926(5) 0.69713(19) 0.0531(11) Uani 1 1 d . . .
H15A H 0.5126 0.7114 0.6796 0.064 Uiso 1 1 calc R . .
H15B H 0.6856 0.5548 0.7207 0.064 Uiso 1 1 calc R . .
C7 C 1.1617(6) -0.0661(5) 0.2544(2) 0.0530(12) Uani 1 1 d . . .
H7 H 1.2676 0.0043 0.2514 0.064 Uiso 1 1 calc R . .
C13 C 0.2921(6) 0.6834(5) 0.8123(2) 0.0517(11) Uani 1 1 d . . .
H13A H 0.4429 0.6451 0.8364 0.062 Uiso 1 1 calc R . .
H13B H 0.2759 0.8014 0.7942 0.062 Uiso 1 1 calc R . .
C12 C 0.0787(7) 0.6778(5) 0.8659(2) 0.0538(12) Uani 1 1 d . . .
C16 C 0.5523(7) 0.4867(5) 0.6354(2) 0.0584(12) Uani 1 1 d . . .
H16A H 0.5780 0.3680 0.6537 0.070 Uiso 1 1 calc R . .
H16B H 0.3953 0.5211 0.6144 0.070 Uiso 1 1 calc R . .
C8 C 0.9873(7) -0.0572(5) 0.3174(2) 0.0493(11) Uani 1 1 d . . .
C17 C 0.7504(7) 0.4974(6) 0.5782(2) 0.0543(12) Uani 1 1 d . . .
C5 C 1.3646(6) -0.1748(5) 0.1393(2) 0.0474(11) Uani 1 1 d . . .
C6 C 1.1854(6) -0.1633(5) 0.2014(2) 0.0518(11) Uani 1 1 d . . .
H6 H 1.0768 -0.2315 0.2037 0.062 Uiso 1 1 calc R . .
C4 C 1.3748(7) -0.2856(5) 0.0886(2) 0.0608(13) Uani 1 1 d . . .
H4 H 1.2628 -0.3518 0.0927 0.073 Uiso 1 1 calc R . .
C14 C 0.3180(6) 0.5776(5) 0.75029(19) 0.0508(11) Uani 1 1 d . . .
H14A H 0.1669 0.6137 0.7263 0.061 Uiso 1 1 calc R . .
H14B H 0.3404 0.4587 0.7678 0.061 Uiso 1 1 calc R . .
C3 C 1.5507(8) -0.2988(5) 0.0316(2) 0.0673(14) Uani 1 1 d . . .
H3 H 1.5511 -0.3737 -0.0020 0.081 Uiso 1 1 calc R . .
C9 C 0.9790(6) 0.0413(5) 0.3714(2) 0.0568(12) Uani 1 1 d . . .
H9 H 1.0829 0.1120 0.3718 0.068 Uiso 1 1 calc R . .
N1 N 1.7198(6) -0.2106(4) 0.02194(17) 0.0593(10) Uani 1 1 d . . .
C2 C 1.7082(7) -0.1023(5) 0.0701(2) 0.0627(13) Uani 1 1 d . . .
H2 H 1.8222 -0.0376 0.0645 0.075 Uiso 1 1 calc R . .
C1 C 1.5376(7) -0.0796(5) 0.1280(2) 0.0598(13) Uani 1 1 d . . .
H1 H 1.5378 -0.0004 0.1598 0.072 Uiso 1 1 calc R . .
C10 C 0.6689(7) -0.1180(5) 0.3955(2) 0.0590(12) Uani 1 1 d . . .
H10 H 0.5430 -0.1682 0.4130 0.071 Uiso 1 1 calc R . .
C11 C 0.8040(7) -0.1490(5) 0.3317(2) 0.0619(13) Uani 1 1 d . . .
H11 H 0.7786 -0.2227 0.3009 0.074 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C10 1.685(4) . ?
S1 C9 1.703(4) . ?
O1 C12 1.309(4) . ?
O3 C17 1.324(4) . ?
O2 C12 1.202(4) . ?
O4 C17 1.218(4) . ?
C15 C16 1.507(4) . ?
C15 C14 1.521(4) . ?
C7 C6 1.322(4) . ?
C7 C8 1.461(5) . ?
C13 C12 1.500(5) . ?
C13 C14 1.506(4) . ?
C16 C17 1.490(5) . ?
C8 C9 1.358(5) . ?
C8 C11 1.425(5) . ?
C5 C4 1.377(5) . ?
C5 C1 1.393(5) . ?
C5 C6 1.463(5) . ?
C4 C3 1.382(5) . ?
C3 N1 1.332(4) . ?
N1 C2 1.324(4) . ?
C2 C1 1.376(5) . ?
C10 C11 1.370(5) . ?

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
C10 S1 C9 91.78(19) . . ?
C16 C15 C14 111.4(3) . . ?
C6 C7 C8 127.1(4) . . ?
C12 C13 C14 115.5(3) . . ?
O2 C12 O1 123.2(4) . . ?
O2 C12 C13 124.8(4) . . ?
O1 C12 C13 112.0(3) . . ?
C17 C16 C15 116.3(3) . . ?
C9 C8 C11 110.1(3) . . ?
C9 C8 C7 124.0(4) . . ?
C11 C8 C7 125.9(4) . . ?
O4 C17 O3 122.7(4) . . ?
O4 C17 C16 124.7(4) . . ?
O3 C17 C16 112.5(4) . . ?
C4 C5 C1 115.6(3) . . ?
C4 C5 C6 121.1(3) . . ?
C1 C5 C6 123.3(4) . . ?
C7 C6 C5 126.9(4) . . ?
C5 C4 C3 120.2(4) . . ?
C13 C14 C15 112.9(3) . . ?
N1 C3 C4 124.0(4) . . ?
C8 C9 S1 113.3(3) . . ?
C2 N1 C3 115.9(3) . . ?
N1 C2 C1 124.0(4) . . ?
C2 C1 C5 120.3(4) . . ?
C11 C10 S1 111.5(3) . . ?
C10 C11 C8 113.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.841
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 'ACTA 50'
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.042

#END=====
_database_code_depnum_ccdc_archive 'CCDC 989761'
