# Supplementary Material (ESI) for Perkin Transactions
# This journal is © The Royal Society of Chemistry 2002


data_s92
_database_code_CSD                  176423

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;

_journal_coden_Cambridge  207


loop_
_publ_author_name
'Bell, N.'
'Coles, Simon J.'
'Crouch, David J.'
'High, Lawrence R. H.'
'Hursthouse, Michael B.'
'Simmonds, Derek J.'

_publ_requested_journal       'Perkin Transactions 1'


_publ_contact_author_name     	'Dr N Bell'  
_publ_contact_author_address 
;
Division of Chemistry
School of Science
Sheffield Hallam University
Sheffield
S1  1WB
U.K.
;

_publ_contact_author_email       'N.A.BELL@SHU.AC.UK'

_publ_section_title		
;
Distorted Electron Acceptors: An Unexpected Reaction involving
Tetramethyl-TCNQ
;

_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C34 H30 Cl2 I N5 S2'
_chemical_formula_weight          770.55

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'
'I'  'I'  -0.4742   1.8119
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cl'  'Cl'   0.1484   0.1585
'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/n

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                    7.9977(16)
_cell_length_b                    14.986(3)
_cell_length_c                    27.776(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  95.75(3)
_cell_angle_gamma                 90.00
_cell_volume                      3312.3(12)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     25774
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48

_exptl_crystal_description        plate
_exptl_crystal_colour             red
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.545
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1552
_exptl_absorpt_coefficient_mu     1.287
_exptl_absorpt_correction_type    multi-scans
_exptl_absorpt_correction_T_min   0.6615
_exptl_absorpt_correction_T_max   0.9384
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        '\\f and \\w scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             32635
_diffrn_reflns_av_R_equivalents   0.0877
_diffrn_reflns_av_sigmaI/netI     0.0651
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -36
_diffrn_reflns_limit_l_max        36
_diffrn_reflns_theta_min          2.93
_diffrn_reflns_theta_max          27.47
_reflns_number_total              7272
_reflns_number_gt                 5690
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        'DENZO, COLLECT'
_computing_data_reduction         'DENZO, COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'CAMERON (Watkin, Pearce 1995)'
_computing_publication_material   ?

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0912P)^2^+3.8109P] where P=(Fo^2^+2Fc^2^)/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      SHELXL
_refine_ls_extinction_coef        0.0000(4)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          7272
_refine_ls_number_parameters      414
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0734
_refine_ls_R_factor_gt            0.0538
_refine_ls_wR_factor_ref          0.1526
_refine_ls_wR_factor_gt           0.1419
_refine_ls_goodness_of_fit_ref    1.031
_refine_ls_restrained_S_all       1.031
_refine_ls_shift/su_max           0.123
_refine_ls_shift/su_mean          0.004

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
C01 C 0.8766(5) 0.4809(3) 0.21863(16) 0.0261(10) Uani 1 1 d . . .
H01A H 0.7991 0.4495 0.1942 0.031 Uiso 1 1 calc R A 1
H01B H 0.8145 0.4961 0.2466 0.031 Uiso 1 1 calc R A 1
C1 C 0.6246(5) 0.9057(3) 0.02606(14) 0.0167(8) Uani 1 1 d . . .
C2 C 0.7066(5) 0.9465(3) -0.01033(15) 0.0190(9) Uani 1 1 d . . .
H2 H 0.6978 0.9208 -0.0418 0.023 Uiso 1 1 calc R . .
C3 C 0.8000(5) 1.0230(3) -0.00149(15) 0.0223(9) Uani 1 1 d . . .
H3 H 0.8522 1.0504 -0.0270 0.027 Uiso 1 1 calc R . .
C4 C 0.8184(5) 1.0608(3) 0.04471(17) 0.0238(9) Uani 1 1 d . . .
H4 H 0.8851 1.1127 0.0510 0.029 Uiso 1 1 calc R . .
C5 C 0.7380(5) 1.0214(3) 0.08127(15) 0.0213(9) Uani 1 1 d . . .
H5 H 0.7505 1.0465 0.1128 0.026 Uiso 1 1 calc R . .
C6 C 0.6394(5) 0.9457(3) 0.07233(14) 0.0174(8) Uani 1 1 d . . .
C7 C 0.5252(5) 0.7877(3) -0.03321(13) 0.0199(9) Uani 1 1 d . . .
H7A H 0.4589 0.7326 -0.0342 0.030 Uiso 1 1 calc R . .
H7B H 0.6393 0.7741 -0.0410 0.030 Uiso 1 1 calc R . .
H7C H 0.4726 0.8301 -0.0569 0.030 Uiso 1 1 calc R . .
C8 C 0.4532(5) 0.7814(3) 0.04852(13) 0.0145(8) Uani 1 1 d . . .
N4 N 0.3760(4) 0.7057(2) 0.03996(11) 0.0155(7) Uani 1 1 d . . .
C10 C 0.3149(5) 0.6815(3) 0.08292(13) 0.0147(8) Uani 1 1 d . . .
C11 C 0.3519(5) 0.7511(3) 0.12017(13) 0.0132(8) Uani 1 1 d . . .
C12 C 0.4448(5) 0.8126(3) 0.09871(13) 0.0150(8) Uani 1 1 d . . .
C13 C 0.2972(5) 0.7479(3) 0.16952(13) 0.0138(8) Uani 1 1 d . . .
C14 C 0.3747(5) 0.6874(3) 0.20313(13) 0.0167(8) Uani 1 1 d . . .
C15 C 0.5284(5) 0.6355(3) 0.19119(16) 0.0257(10) Uani 1 1 d . . .
H15A H 0.4934 0.5773 0.1777 0.039 Uiso 1 1 calc R . .
H15B H 0.6045 0.6269 0.2207 0.039 Uiso 1 1 calc R . .
H15C H 0.5865 0.6689 0.1675 0.039 Uiso 1 1 calc R . .
C16 C 0.3116(5) 0.6755(3) 0.24805(13) 0.0158(8) Uani 1 1 d . . .
C17 C 0.3786(7) 0.5995(3) 0.27961(16) 0.0280(11) Uani 1 1 d . . .
H17A H 0.4791 0.6191 0.2999 0.042 Uiso 1 1 calc R . .
H17B H 0.4075 0.5496 0.2592 0.042 Uiso 1 1 calc R . .
H17C H 0.2927 0.5804 0.3002 0.042 Uiso 1 1 calc R . .
C18 C 0.1832(5) 0.7317(3) 0.26018(13) 0.0158(8) Uani 1 1 d . . .
C19 C 0.1055(5) 0.7935(3) 0.22714(13) 0.0146(8) Uani 1 1 d . . .
C20 C -0.0419(6) 0.8490(3) 0.24027(16) 0.0252(10) Uani 1 1 d . . .
H20A H -0.1349 0.8095 0.2466 0.038 Uiso 1 1 calc R . .
H20B H -0.0785 0.8891 0.2134 0.038 Uiso 1 1 calc R . .
H20C H -0.0076 0.8843 0.2693 0.038 Uiso 1 1 calc R . .
C21 C 0.1621(5) 0.8011(3) 0.18113(13) 0.0140(8) Uani 1 1 d . . .
C22 C 0.0797(5) 0.8667(3) 0.14432(14) 0.0183(8) Uani 1 1 d . . .
H22A H -0.0423 0.8579 0.1412 0.027 Uiso 1 1 calc R . .
H22B H 0.1223 0.8566 0.1129 0.027 Uiso 1 1 calc R . .
H22C H 0.1061 0.9278 0.1551 0.027 Uiso 1 1 calc R . .
C23 C 0.1184(5) 0.7266(3) 0.31030(14) 0.0206(9) Uani 1 1 d . . .
H23 H 0.0674 0.7861 0.3161 0.025 Uiso 1 1 calc R . .
C24 C -0.0168(6) 0.6598(3) 0.31271(15) 0.0274(11) Uani 1 1 d . . .
C25 C 0.2500(6) 0.7117(3) 0.35073(15) 0.0247(10) Uani 1 1 d . . .
C26 C 0.2183(5) 0.5354(3) 0.05210(13) 0.0132(8) Uani 1 1 d . . .
C27 C 0.0638(5) 0.4324(3) 0.10108(15) 0.0193(9) Uani 1 1 d . . .
H27A H 0.1523 0.4266 0.1280 0.029 Uiso 1 1 calc R . .
H27B H 0.0050 0.3753 0.0959 0.029 Uiso 1 1 calc R . .
H27C H -0.0163 0.4785 0.1088 0.029 Uiso 1 1 calc R . .
C28 C 0.1400(5) 0.4008(3) 0.01767(15) 0.0155(8) Uani 1 1 d . . .
C29 C 0.2262(5) 0.4390(3) -0.01912(14) 0.0155(8) Uani 1 1 d . . .
C30 C 0.2419(5) 0.3925(3) -0.06263(15) 0.0191(9) Uani 1 1 d . . .
H30 H 0.3008 0.4176 -0.0874 0.023 Uiso 1 1 calc R . .
C31 C 0.1692(5) 0.3097(3) -0.06788(15) 0.0220(9) Uani 1 1 d . . .
H31 H 0.1779 0.2770 -0.0968 0.026 Uiso 1 1 calc R . .
C32 C 0.0820(5) 0.2723(3) -0.03135(15) 0.0222(9) Uani 1 1 d . . .
H32 H 0.0330 0.2148 -0.0362 0.027 Uiso 1 1 calc R . .
C33 C 0.0656(5) 0.3168(3) 0.01152(15) 0.0199(9) Uani 1 1 d . . .
H33 H 0.0058 0.2911 0.0359 0.024 Uiso 1 1 calc R . .
N1 N 0.5324(4) 0.8270(2) 0.01555(11) 0.0159(7) Uani 1 1 d . . .
N2 N -0.1231(6) 0.6105(3) 0.31390(16) 0.0389(11) Uani 1 1 d . . .
N3 N 0.3463(5) 0.7022(3) 0.38338(14) 0.0350(10) Uani 1 1 d . . .
C9 C 0.2372(5) 0.6020(3) 0.08898(14) 0.0149(8) Uani 1 1 d . . .
H9 H 0.1939 0.5904 0.1190 0.018 Uiso 1 1 calc R . .
N5 N 0.1394(4) 0.4577(2) 0.05669(11) 0.0149(7) Uani 1 1 d . . .
S1 S 0.53703(13) 0.90878(7) 0.12196(4) 0.0201(2) Uani 1 1 d . . .
S2 S 0.29949(12) 0.54485(7) -0.00304(3) 0.0146(2) Uani 1 1 d . . .
I1 I 0.55286(3) 0.403061(19) 0.118308(9) 0.02329(13) Uani 1 1 d . . .
Cl1 Cl 1.052(3) 0.4118(12) 0.2375(3) 0.043(2) Uani 0.66(8) 1 d P B 1
Cl1' Cl 1.006(5) 0.388(3) 0.2300(14) 0.047(7) Uani 0.34(8) 1 d P B 2
Cl2 Cl 0.95519(14) 0.57893(8) 0.19337(4) 0.0298(3) Uani 1 1 d . B .

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
C01 0.026(2) 0.031(3) 0.020(2) 0.0021(19) -0.0026(17) 0.0021(19)
C1 0.018(2) 0.019(2) 0.0125(19) 0.0013(15) 0.0021(15) 0.0047(16)
C2 0.019(2) 0.021(2) 0.017(2) 0.0047(17) 0.0068(16) 0.0030(17)
C3 0.021(2) 0.024(2) 0.023(2) 0.0065(18) 0.0110(17) 0.0013(18)
C4 0.021(2) 0.020(2) 0.031(2) 0.0001(19) 0.0102(18) -0.0018(18)
C5 0.024(2) 0.020(2) 0.020(2) -0.0037(17) 0.0036(16) 0.0000(17)
C6 0.020(2) 0.018(2) 0.0142(19) -0.0007(16) 0.0052(15) 0.0065(17)
C7 0.030(2) 0.024(2) 0.0070(18) -0.0021(16) 0.0066(15) -0.0008(18)
C8 0.0175(19) 0.021(2) 0.0049(17) -0.0023(15) 0.0011(14) 0.0055(16)
N4 0.0200(17) 0.0200(19) 0.0072(15) -0.0007(13) 0.0046(12) 0.0010(14)
C10 0.0178(19) 0.020(2) 0.0061(17) -0.0001(15) 0.0017(14) 0.0035(16)
C11 0.0198(19) 0.015(2) 0.0053(17) -0.0032(14) 0.0037(14) -0.0003(15)
C12 0.0187(19) 0.020(2) 0.0057(17) -0.0031(15) 0.0000(14) 0.0005(16)
C13 0.0158(19) 0.019(2) 0.0065(17) -0.0019(15) 0.0019(14) -0.0018(15)
C14 0.021(2) 0.021(2) 0.0080(18) -0.0024(16) 0.0029(15) 0.0010(17)
C15 0.025(2) 0.035(3) 0.018(2) -0.0001(19) 0.0035(17) 0.013(2)
C16 0.024(2) 0.017(2) 0.0070(17) 0.0002(15) 0.0032(14) 0.0009(17)
C17 0.044(3) 0.026(3) 0.014(2) 0.0004(18) 0.0028(19) 0.013(2)
C18 0.023(2) 0.018(2) 0.0070(17) -0.0023(15) 0.0026(14) -0.0014(16)
C19 0.020(2) 0.015(2) 0.0097(18) -0.0008(15) 0.0051(14) -0.0020(16)
C20 0.031(2) 0.029(3) 0.018(2) 0.0027(18) 0.0099(18) 0.0083(19)
C21 0.0193(19) 0.014(2) 0.0085(18) -0.0016(14) 0.0025(14) -0.0022(15)
C22 0.024(2) 0.022(2) 0.0091(18) 0.0000(16) 0.0030(15) 0.0035(17)
C23 0.029(2) 0.024(2) 0.0089(18) -0.0004(16) 0.0053(16) 0.0036(18)
C24 0.042(3) 0.034(3) 0.009(2) 0.0022(18) 0.0115(18) 0.002(2)
C25 0.040(3) 0.025(2) 0.011(2) -0.0024(17) 0.0078(18) 0.004(2)
C26 0.0150(18) 0.017(2) 0.0076(17) 0.0005(15) 0.0000(14) 0.0003(15)
C27 0.026(2) 0.020(2) 0.0124(19) 0.0018(17) 0.0074(16) -0.0047(18)
C28 0.0143(19) 0.018(2) 0.0131(19) -0.0007(15) -0.0023(14) 0.0025(15)
C29 0.0144(19) 0.019(2) 0.0125(19) -0.0032(16) -0.0015(14) 0.0010(16)
C30 0.019(2) 0.024(2) 0.015(2) -0.0040(16) -0.0004(16) 0.0041(17)
C31 0.026(2) 0.023(2) 0.016(2) -0.0064(17) -0.0040(16) 0.0058(18)
C32 0.022(2) 0.019(2) 0.025(2) -0.0039(18) -0.0050(17) 0.0029(17)
C33 0.019(2) 0.021(2) 0.018(2) 0.0027(17) -0.0045(16) -0.0002(17)
N1 0.0218(18) 0.0183(18) 0.0083(15) 0.0001(13) 0.0048(13) 0.0009(14)
N2 0.047(3) 0.047(3) 0.025(2) 0.0025(19) 0.018(2) -0.008(2)
N3 0.051(3) 0.041(3) 0.0126(19) -0.0032(17) 0.0018(17) 0.012(2)
C9 0.0146(19) 0.022(2) 0.0086(18) 0.0000(15) 0.0017(14) 0.0018(15)
N5 0.0162(16) 0.0208(18) 0.0075(15) -0.0023(13) -0.0001(12) 0.0001(13)
S1 0.0294(6) 0.0197(6) 0.0122(5) -0.0043(4) 0.0064(4) -0.0048(4)
S2 0.0151(5) 0.0195(5) 0.0095(4) -0.0026(4) 0.0025(3) -0.0006(4)
I1 0.0284(2) 0.0286(2) 0.01285(17) 0.00073(11) 0.00195(11) -0.00436(11)
Cl1 0.042(5) 0.045(3) 0.0384(18) 0.0086(19) -0.006(2) 0.015(3)
Cl1' 0.037(7) 0.056(11) 0.047(7) 0.023(7) 0.001(6) 0.019(8)
Cl2 0.0292(6) 0.0388(7) 0.0229(6) -0.0074(5) 0.0097(4) -0.0078(5)

_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
C01 Cl1' 1.742(18) . ?
C01 Cl2 1.770(5) . ?
C01 Cl1 1.782(12) . ?
C1 C2 1.400(6) . ?
C1 N1 1.406(5) . ?
C1 C6 1.412(5) . ?
C2 C3 1.378(6) . ?
C3 C4 1.396(6) . ?
C4 C5 1.387(6) . ?
C5 C6 1.390(6) . ?
C6 S1 1.761(4) . ?
C7 N1 1.473(5) . ?
C8 N4 1.302(5) . ?
C8 N1 1.350(5) . ?
C8 C12 1.478(5) . ?
N4 C10 1.382(5) . ?
C10 C9 1.362(6) . ?
C10 C11 1.478(5) . ?
C11 C12 1.359(6) . ?
C11 C13 1.481(5) . ?
C12 S1 1.715(4) . ?
C13 C14 1.400(5) . ?
C13 C21 1.406(5) . ?
C14 C16 1.403(5) . ?
C14 C15 1.520(6) . ?
C16 C18 1.394(6) . ?
C16 C17 1.503(6) . ?
C18 C19 1.405(5) . ?
C18 C23 1.535(5) . ?
C19 C21 1.402(5) . ?
C19 C20 1.517(6) . ?
C21 C22 1.520(5) . ?
C23 C25 1.477(6) . ?
C23 C24 1.481(7) . ?
C24 N2 1.129(6) . ?
C25 N3 1.138(6) . ?
C26 N5 1.337(5) . ?
C26 C9 1.427(5) . ?
C26 S2 1.728(4) . ?
C27 N5 1.476(5) . ?
C28 N5 1.379(5) . ?
C28 C33 1.395(6) . ?
C28 C29 1.410(6) . ?
C29 C30 1.412(5) . ?
C29 S2 1.734(4) . ?
C30 C31 1.372(6) . ?
C31 C32 1.404(6) . ?
C32 C33 1.383(6) . ?

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
Cl1' C01 Cl2 120.3(14) . . ?
Cl1' C01 Cl1 17.4(15) . . ?
Cl2 C01 Cl1 107.3(8) . . ?
C2 C1 N1 119.4(4) . . ?
C2 C1 C6 118.0(4) . . ?
N1 C1 C6 122.6(4) . . ?
C3 C2 C1 121.3(4) . . ?
C2 C3 C4 120.4(4) . . ?
C5 C4 C3 119.2(4) . . ?
C4 C5 C6 120.8(4) . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 S1 114.6(3) . . ?
C1 C6 S1 125.1(3) . . ?
N4 C8 N1 124.3(3) . . ?
N4 C8 C12 112.5(3) . . ?
N1 C8 C12 123.2(4) . . ?
C8 N4 C10 105.8(3) . . ?
C9 C10 N4 122.8(4) . . ?
C9 C10 C11 126.3(3) . . ?
N4 C10 C11 110.9(3) . . ?
C12 C11 C10 104.6(3) . . ?
C12 C11 C13 130.8(4) . . ?
C10 C11 C13 124.6(3) . . ?
C11 C12 C8 106.1(3) . . ?
C11 C12 S1 129.7(3) . . ?
C8 C12 S1 124.3(3) . . ?
C14 C13 C21 120.8(3) . . ?
C14 C13 C11 119.1(3) . . ?
C21 C13 C11 119.9(3) . . ?
C13 C14 C16 120.0(4) . . ?
C13 C14 C15 120.0(3) . . ?
C16 C14 C15 120.0(4) . . ?
C18 C16 C14 118.5(4) . . ?
C18 C16 C17 123.0(4) . . ?
C14 C16 C17 118.4(4) . . ?
C16 C18 C19 121.9(3) . . ?
C16 C18 C23 120.9(3) . . ?
C19 C18 C23 117.2(3) . . ?
C21 C19 C18 119.1(4) . . ?
C21 C19 C20 120.3(4) . . ?
C18 C19 C20 120.6(3) . . ?
C19 C21 C13 119.3(3) . . ?
C19 C21 C22 120.5(3) . . ?
C13 C21 C22 120.3(3) . . ?
C25 C23 C24 109.3(4) . . ?
C25 C23 C18 114.7(3) . . ?
C24 C23 C18 112.9(3) . . ?
N2 C24 C23 178.0(5) . . ?
N3 C25 C23 176.6(5) . . ?
N5 C26 C9 123.9(3) . . ?
N5 C26 S2 112.2(3) . . ?
C9 C26 S2 123.9(3) . . ?
N5 C28 C33 128.2(4) . . ?
N5 C28 C29 111.0(3) . . ?
C33 C28 C29 120.7(4) . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 S2 111.2(3) . . ?
C30 C29 S2 128.0(3) . . ?
C31 C30 C29 117.7(4) . . ?
C30 C31 C32 121.3(4) . . ?
C33 C32 C31 121.8(4) . . ?
C32 C33 C28 117.7(4) . . ?
C8 N1 C1 123.8(3) . . ?
C8 N1 C7 116.3(3) . . ?
C1 N1 C7 119.9(3) . . ?
C10 C9 C26 122.6(4) . . ?
C26 N5 C28 115.1(3) . . ?
C26 N5 C27 122.7(3) . . ?
C28 N5 C27 122.1(3) . . ?
C12 S1 C6 100.68(19) . . ?
C26 S2 C29 90.35(19) . . ?

_diffrn_measured_fraction_theta_max    0.957
_diffrn_reflns_theta_full              27.47
_diffrn_measured_fraction_theta_full   0.957
_refine_diff_density_max    1.170
_refine_diff_density_min   -2.711
_refine_diff_density_rms    0.157