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


data_4pyr
_database_code_CSD                  176723

_journal_coden_Cambridge  182


loop_
_publ_author_name  
'Sessler, Jonathan L.'
'Furuta, Hiroyuki'
'Lynch, Vincent M.'
'Maeda, Hiromitsu'
'Mizuno, Toshihisa'

_publ_requested_journal       'Chemical Communications'


_publ_contact_author_name     	'Prof Jonathan L. Sessler'  

_publ_contact_author_address 
;
Department of Chemistry and Biochemistry and Institute for Cellular and
Molecula
University of Texas at Austin
24th & Speedway
Austin
Texas
78712-1167
UNITED  STATES OF AMERICA
;

_publ_contact_author_email       'SESSLER@MAIL.UTEXAS.EDU'

_publ_section_title		
;
Quinoxaline-oligopyrroles: Improved colorimetric anion receptors
;

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C26 H22 N6'
_chemical_formula_weight          418.50

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'

_symmetry_cell_setting            Monoclinc
_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                    22.2659(12)
_cell_length_b                    5.3668(2)
_cell_length_c                    17.3911(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  96.131(2)
_cell_angle_gamma                 90.00
_cell_volume                      2066.29(16)
_cell_formula_units_Z             4
_cell_measurement_temperature     153(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.53
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.345
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              880
_exptl_absorpt_coefficient_mu     0.083
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       153(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 Kappa CCD'
_diffrn_measurement_method        \w-scans
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             3632
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.2185
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        26
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          3.14
_diffrn_reflns_theta_max          25.00
_reflns_number_total              3632
_reflns_number_gt                 1569
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_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 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^)+(0.0308P)^2^+3.1878P] 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        0.0038(10)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          3632
_refine_ls_number_parameters      290
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2683
_refine_ls_R_factor_gt            0.1026
_refine_ls_wR_factor_ref          0.2135
_refine_ls_wR_factor_gt           0.1502
_refine_ls_goodness_of_fit_ref    1.185
_refine_ls_restrained_S_all       1.185
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1479(2) 0.0089(9) 0.3513(3) 0.0382(14) Uani 1 1 d . . .
H1 H 0.1405 -0.1478 0.3345 0.046 Uiso 1 1 d R . .
C2 C 0.1930(3) 0.1586(12) 0.3280(4) 0.0351(16) Uani 1 1 d . . .
C3 C 0.1887(3) 0.3814(12) 0.3681(4) 0.0420(17) Uani 1 1 d . . .
H3 H 0.2154 0.5211 0.3653 0.050 Uiso 1 1 d R . .
C4 C 0.1404(3) 0.3644(12) 0.4135(4) 0.0431(18) Uani 1 1 d . . .
H4 H 0.1263 0.4928 0.4455 0.052 Uiso 1 1 d R . .
C5 C 0.1155(3) 0.1287(13) 0.4033(4) 0.0407(17) Uani 1 1 d . . .
C6 C 0.2270(3) 0.0714(12) 0.2669(4) 0.0335(16) Uani 1 1 d . . .
N7 N 0.2020(2) -0.1201(10) 0.2269(3) 0.0392(14) Uani 1 1 d . . .
C8 C 0.2264(3) -0.1920(12) 0.1611(4) 0.0366(17) Uani 1 1 d . . .
C9 C 0.2011(3) -0.3951(12) 0.1171(4) 0.0425(18) Uani 1 1 d . . .
H9 H 0.1681 -0.4873 0.1343 0.051 Uiso 1 1 d R . .
C10 C 0.2241(3) -0.4548(12) 0.0502(4) 0.0467(19) Uani 1 1 d . . .
H10 H 0.2073 -0.5946 0.0209 0.056 Uiso 1 1 d R . .
C11 C 0.2714(3) -0.3207(13) 0.0231(4) 0.0475(19) Uani 1 1 d . . .
H11 H 0.2857 -0.3658 -0.0252 0.057 Uiso 1 1 d R . .
C12 C 0.2967(3) -0.1254(13) 0.0653(4) 0.0404(17) Uani 1 1 d . . .
H12 H 0.3293 -0.0326 0.0475 0.048 Uiso 1 1 d R . .
C13 C 0.2757(3) -0.0589(12) 0.1358(4) 0.0362(17) Uani 1 1 d . . .
N14 N 0.3039(2) 0.1258(10) 0.1804(3) 0.0384(14) Uani 1 1 d . . .
C15 C 0.2816(3) 0.1830(11) 0.2459(4) 0.0346(16) Uani 1 1 d . . .
C16 C 0.3178(3) 0.3686(12) 0.2930(4) 0.0370(16) Uani 1 1 d . . .
N17 N 0.3573(2) 0.5154(9) 0.2556(3) 0.0376(14) Uani 1 1 d . . .
H17 H 0.3606 0.5129 0.2045 0.045 Uiso 1 1 d R . .
C18 C 0.3903(3) 0.6652(11) 0.3080(4) 0.0331(16) Uani 1 1 d . . .
C19 C 0.3737(3) 0.6089(11) 0.3792(4) 0.0395(17) Uani 1 1 d . . .
H19 H 0.3904 0.6819 0.4271 0.047 Uiso 1 1 d R . .
C20 C 0.3286(3) 0.4254(12) 0.3702(4) 0.0418(18) Uani 1 1 d . . .
H20 H 0.3083 0.3515 0.4105 0.050 Uiso 1 1 d R . .
C21 C 0.0667(3) 0.0061(13) 0.4418(4) 0.0479(19) Uani 1 1 d . . .
H21A H 0.0492 0.1288 0.4727 0.058 Uiso 1 1 d R . .
H21B H 0.0849 -0.1197 0.4760 0.058 Uiso 1 1 d R . .
C22 C 0.0169(3) -0.1087(13) 0.3890(4) 0.0472(18) Uani 1 1 d . . .
N23 N -0.0144(3) 0.0215(11) 0.3286(4) 0.0608(18) Uani 1 1 d . . .
H23 H -0.0050 0.1771 0.3146 0.073 Uiso 1 1 d R . .
C24 C -0.0606(3) -0.1145(14) 0.2938(4) 0.0510(19) Uani 1 1 d . . .
H24 H -0.0878 -0.0656 0.2499 0.061 Uiso 1 1 d R . .
C25 C -0.0610(3) -0.3351(14) 0.3328(4) 0.0508(19) Uani 1 1 d . . .
H25 H -0.0897 -0.4672 0.3213 0.061 Uiso 1 1 d R . .
C26 C -0.0123(3) -0.3355(14) 0.3912(4) 0.052(2) Uani 1 1 d . . .
H26 H -0.0014 -0.4696 0.4265 0.062 Uiso 1 1 d R . .
C27 C 0.4336(3) 0.8481(12) 0.2805(4) 0.0409(17) Uani 1 1 d . . .
H27A H 0.4116 0.9910 0.2597 0.049 Uiso 1 1 d R . .
H27B H 0.4527 0.7722 0.2395 0.049 Uiso 1 1 d R . .
C28 C 0.4821(3) 0.9324(12) 0.3414(4) 0.0399(17) Uani 1 1 d . . .
N29 N 0.4775(2) 1.1529(10) 0.3800(3) 0.0464(15) Uani 1 1 d . . .
H29 H 0.4458 1.2576 0.3733 0.056 Uiso 1 1 d R . .
C30 C 0.5278(3) 1.1898(13) 0.4303(4) 0.055(2) Uani 1 1 d . . .
H30 H 0.5353 1.3279 0.4651 0.066 Uiso 1 1 d R . .
C31 C 0.5654(3) 0.9931(13) 0.4242(4) 0.0464(18) Uani 1 1 d . . .
H31 H 0.6045 0.9696 0.4523 0.056 Uiso 1 1 d R . .
C32 C 0.5366(3) 0.8321(12) 0.3680(4) 0.0461(18) Uani 1 1 d . . .
H32 H 0.5523 0.6777 0.3508 0.055 Uiso 1 1 d R . .

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
N1 0.040(3) 0.032(3) 0.044(4) -0.006(3) 0.009(3) 0.001(3)
C2 0.029(4) 0.034(4) 0.042(4) 0.006(4) 0.004(3) -0.007(3)
C3 0.041(4) 0.031(4) 0.052(5) -0.004(4) 0.001(3) -0.007(3)
C4 0.038(4) 0.037(4) 0.056(5) -0.011(4) 0.015(4) 0.009(4)
C5 0.031(4) 0.042(4) 0.049(4) 0.002(4) 0.005(3) 0.004(4)
C6 0.035(4) 0.036(4) 0.029(4) 0.001(3) 0.001(3) 0.006(3)
N7 0.041(3) 0.033(3) 0.043(4) 0.003(3) 0.001(3) 0.004(3)
C8 0.034(4) 0.037(4) 0.038(4) 0.003(3) -0.001(3) 0.006(3)
C9 0.040(4) 0.040(4) 0.046(5) -0.003(4) -0.001(3) 0.004(3)
C10 0.057(5) 0.036(4) 0.044(5) -0.015(4) -0.008(4) 0.000(4)
C11 0.052(5) 0.052(5) 0.038(4) -0.010(4) 0.005(4) 0.004(4)
C12 0.041(4) 0.048(4) 0.033(4) -0.001(4) 0.006(3) 0.000(4)
C13 0.035(4) 0.035(4) 0.037(4) 0.000(3) -0.005(3) 0.003(3)
N14 0.038(3) 0.038(3) 0.038(3) 0.001(3) -0.004(3) 0.002(3)
C15 0.025(4) 0.036(4) 0.041(5) 0.000(3) -0.002(3) 0.000(3)
C16 0.036(4) 0.036(4) 0.040(4) 0.007(4) 0.007(3) -0.003(3)
N17 0.043(3) 0.038(3) 0.032(3) -0.001(3) 0.004(3) -0.003(3)
C18 0.034(4) 0.030(4) 0.034(4) 0.000(3) -0.001(3) -0.003(3)
C19 0.040(4) 0.039(4) 0.039(4) -0.005(4) 0.002(3) -0.004(3)
C20 0.045(4) 0.047(5) 0.034(4) 0.005(3) 0.007(3) -0.008(4)
C21 0.044(5) 0.048(5) 0.053(5) -0.002(4) 0.011(4) 0.002(4)
C22 0.042(4) 0.048(5) 0.053(5) -0.001(4) 0.013(4) -0.001(4)
N23 0.060(4) 0.052(4) 0.070(5) 0.018(4) 0.006(4) -0.001(4)
C24 0.034(4) 0.064(6) 0.052(5) 0.005(4) -0.003(3) -0.005(4)
C25 0.046(5) 0.050(5) 0.056(5) -0.003(4) 0.003(4) 0.001(4)
C26 0.051(5) 0.050(5) 0.055(5) -0.002(4) 0.008(4) 0.006(4)
C27 0.042(4) 0.034(4) 0.047(4) -0.009(4) 0.004(3) -0.004(3)
C28 0.047(5) 0.033(4) 0.042(4) -0.004(3) 0.015(3) -0.008(4)
N29 0.049(4) 0.036(4) 0.054(4) -0.006(3) 0.005(3) 0.009(3)
C30 0.064(5) 0.042(5) 0.054(5) -0.004(4) -0.009(4) -0.003(4)
C31 0.045(4) 0.045(5) 0.048(5) 0.001(4) -0.003(4) -0.004(4)
C32 0.051(5) 0.033(4) 0.054(5) -0.002(4) 0.006(4) 0.006(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.375(7) . ?
N1 C2 1.381(7) . ?
N1 H1 0.9000 . ?
C2 C3 1.393(8) . ?
C2 C6 1.446(8) . ?
C3 C4 1.403(8) . ?
C3 H3 0.9600 . ?
C4 C5 1.384(8) . ?
C4 H4 0.9599 . ?
C5 C21 1.489(8) . ?
C6 N7 1.329(7) . ?
C6 C15 1.437(8) . ?
N7 C8 1.374(8) . ?
C8 C9 1.414(8) . ?
C8 C13 1.418(8) . ?
C9 C10 1.358(9) . ?
C9 H9 0.9601 . ?
C10 C11 1.399(8) . ?
C10 H10 0.9601 . ?
C11 C12 1.366(9) . ?
C11 H11 0.9599 . ?
C12 C13 1.404(8) . ?
C12 H12 0.9600 . ?
C13 N14 1.370(7) . ?
N14 C15 1.326(7) . ?
C15 C16 1.474(8) . ?
C16 C20 1.373(8) . ?
C16 N17 1.392(7) . ?
N17 C18 1.368(7) . ?
N17 H17 0.9000 . ?
C18 C19 1.363(8) . ?
C18 C27 1.490(8) . ?
C19 C20 1.403(8) . ?
C19 H19 0.9599 . ?
C20 H20 0.9600 . ?
C21 C22 1.495(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C22 C26 1.382(9) . ?
C22 N23 1.387(8) . ?
N23 C24 1.351(8) . ?
N23 H23 0.8999 . ?
C24 C25 1.364(9) . ?
C24 H24 0.9598 . ?
C25 C26 1.404(9) . ?
C25 H25 0.9599 . ?
C26 H26 0.9600 . ?
C27 C28 1.498(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C28 C32 1.362(8) . ?
C28 N29 1.370(7) . ?
N29 C30 1.361(8) . ?
N29 H29 0.9000 . ?
C30 C31 1.359(9) . ?
C30 H30 0.9599 . ?
C31 C32 1.407(9) . ?
C31 H31 0.9600 . ?
C32 H32 0.9600 . ?

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
C5 N1 C2 111.7(5) . . ?
C5 N1 H1 124.0 . . ?
C2 N1 H1 124.2 . . ?
N1 C2 C3 105.1(5) . . ?
N1 C2 C6 118.8(6) . . ?
C3 C2 C6 135.7(6) . . ?
C2 C3 C4 108.9(6) . . ?
C2 C3 H3 124.7 . . ?
C4 C3 H3 126.4 . . ?
C5 C4 C3 108.0(6) . . ?
C5 C4 H4 125.3 . . ?
C3 C4 H4 126.7 . . ?
N1 C5 C4 106.3(5) . . ?
N1 C5 C21 123.2(6) . . ?
C4 C5 C21 130.4(6) . . ?
N7 C6 C15 120.5(6) . . ?
N7 C6 C2 114.3(6) . . ?
C15 C6 C2 125.1(6) . . ?
C6 N7 C8 118.2(6) . . ?
N7 C8 C9 119.9(6) . . ?
N7 C8 C13 120.3(6) . . ?
C9 C8 C13 119.8(6) . . ?
C10 C9 C8 118.8(6) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 122.3(6) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.6(6) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 119.0 . . ?
N14 C13 C12 120.2(6) . . ?
N14 C13 C8 120.8(6) . . ?
C12 C13 C8 118.9(6) . . ?
C15 N14 C13 117.5(5) . . ?
N14 C15 C6 121.8(6) . . ?
N14 C15 C16 113.6(5) . . ?
C6 C15 C16 124.6(6) . . ?
C20 C16 N17 106.1(5) . . ?
C20 C16 C15 136.2(6) . . ?
N17 C16 C15 117.2(6) . . ?
C18 N17 C16 110.0(5) . . ?
C18 N17 H17 124.7 . . ?
C16 N17 H17 125.2 . . ?
C19 C18 N17 107.2(5) . . ?
C19 C18 C27 133.2(6) . . ?
N17 C18 C27 119.6(5) . . ?
C18 C19 C20 108.3(6) . . ?
C18 C19 H19 125.5 . . ?
C20 C19 H19 126.1 . . ?
C16 C20 C19 108.2(6) . . ?
C16 C20 H20 125.1 . . ?
C19 C20 H20 126.7 . . ?
C5 C21 C22 115.9(6) . . ?
C5 C21 H21A 108.0 . . ?
C22 C21 H21A 107.8 . . ?
C5 C21 H21B 108.1 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.7 . . ?
C26 C22 N23 105.4(6) . . ?
C26 C22 C21 131.9(7) . . ?
N23 C22 C21 122.5(7) . . ?
C24 N23 C22 111.3(6) . . ?
C24 N23 H23 124.6 . . ?
C22 N23 H23 124.1 . . ?
N23 C24 C25 107.0(6) . . ?
N23 C24 H24 126.4 . . ?
C25 C24 H24 126.5 . . ?
C24 C25 C26 108.3(7) . . ?
C24 C25 H25 125.3 . . ?
C26 C25 H25 126.4 . . ?
C22 C26 C25 108.0(7) . . ?
C22 C26 H26 126.1 . . ?
C25 C26 H26 125.9 . . ?
C18 C27 C28 114.5(5) . . ?
C18 C27 H27A 108.9 . . ?
C28 C27 H27A 109.0 . . ?
C18 C27 H27B 108.2 . . ?
C28 C27 H27B 108.0 . . ?
H27A C27 H27B 107.9 . . ?
C32 C28 N29 106.6(6) . . ?
C32 C28 C27 132.0(6) . . ?
N29 C28 C27 121.4(6) . . ?
C30 N29 C28 109.9(6) . . ?
C30 N29 H29 125.0 . . ?
C28 N29 H29 125.1 . . ?
C31 C30 N29 108.0(6) . . ?
C31 C30 H30 125.6 . . ?
N29 C30 H30 126.4 . . ?
C30 C31 C32 107.0(6) . . ?
C30 C31 H31 126.5 . . ?
C32 C31 H31 126.5 . . ?
C28 C32 C31 108.5(6) . . ?
C28 C32 H32 125.2 . . ?
C31 C32 H32 126.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C2 C3 0.6(7) . . . . ?
C5 N1 C2 C6 -173.2(5) . . . . ?
N1 C2 C3 C4 -1.4(7) . . . . ?
C6 C2 C3 C4 171.0(7) . . . . ?
C2 C3 C4 C5 1.6(7) . . . . ?
C2 N1 C5 C4 0.3(7) . . . . ?
C2 N1 C5 C21 -176.1(6) . . . . ?
C3 C4 C5 N1 -1.2(7) . . . . ?
C3 C4 C5 C21 174.9(6) . . . . ?
N1 C2 C6 N7 15.0(8) . . . . ?
C3 C2 C6 N7 -156.5(7) . . . . ?
N1 C2 C6 C15 -168.3(6) . . . . ?
C3 C2 C6 C15 20.1(11) . . . . ?
C15 C6 N7 C8 -6.1(8) . . . . ?
C2 C6 N7 C8 170.7(5) . . . . ?
C6 N7 C8 C9 179.9(6) . . . . ?
C6 N7 C8 C13 -2.0(8) . . . . ?
N7 C8 C9 C10 176.8(6) . . . . ?
C13 C8 C9 C10 -1.4(9) . . . . ?
C8 C9 C10 C11 -0.7(10) . . . . ?
C9 C10 C11 C12 1.3(10) . . . . ?
C10 C11 C12 C13 0.2(10) . . . . ?
C11 C12 C13 N14 175.5(6) . . . . ?
C11 C12 C13 C8 -2.2(9) . . . . ?
N7 C8 C13 N14 7.0(9) . . . . ?
C9 C8 C13 N14 -174.9(5) . . . . ?
N7 C8 C13 C12 -175.3(5) . . . . ?
C9 C8 C13 C12 2.8(9) . . . . ?
C12 C13 N14 C15 179.1(6) . . . . ?
C8 C13 N14 C15 -3.2(8) . . . . ?
C13 N14 C15 C6 -5.0(8) . . . . ?
C13 N14 C15 C16 175.2(5) . . . . ?
N7 C6 C15 N14 10.1(9) . . . . ?
C2 C6 C15 N14 -166.4(6) . . . . ?
N7 C6 C15 C16 -170.1(6) . . . . ?
C2 C6 C15 C16 13.4(10) . . . . ?
N14 C15 C16 C20 -151.9(7) . . . . ?
C6 C15 C16 C20 28.3(11) . . . . ?
N14 C15 C16 N17 19.7(8) . . . . ?
C6 C15 C16 N17 -160.1(6) . . . . ?
C20 C16 N17 C18 -2.0(7) . . . . ?
C15 C16 N17 C18 -175.9(5) . . . . ?
C16 N17 C18 C19 2.1(7) . . . . ?
C16 N17 C18 C27 -177.1(5) . . . . ?
N17 C18 C19 C20 -1.4(7) . . . . ?
C27 C18 C19 C20 177.6(6) . . . . ?
N17 C16 C20 C19 1.0(7) . . . . ?
C15 C16 C20 C19 173.2(7) . . . . ?
C18 C19 C20 C16 0.2(7) . . . . ?
N1 C5 C21 C22 -55.3(9) . . . . ?
C4 C5 C21 C22 129.1(7) . . . . ?
C5 C21 C22 C26 135.5(8) . . . . ?
C5 C21 C22 N23 -52.0(9) . . . . ?
C26 C22 N23 C24 -0.3(8) . . . . ?
C21 C22 N23 C24 -174.5(6) . . . . ?
C22 N23 C24 C25 1.5(8) . . . . ?
N23 C24 C25 C26 -2.0(8) . . . . ?
N23 C22 C26 C25 -1.0(7) . . . . ?
C21 C22 C26 C25 172.5(7) . . . . ?
C24 C25 C26 C22 1.9(8) . . . . ?
C19 C18 C27 C28 22.3(10) . . . . ?
N17 C18 C27 C28 -158.8(5) . . . . ?
C18 C27 C28 C32 84.6(8) . . . . ?
C18 C27 C28 N29 -98.2(7) . . . . ?
C32 C28 N29 C30 -0.4(7) . . . . ?
C27 C28 N29 C30 -178.3(6) . . . . ?
C28 N29 C30 C31 0.2(8) . . . . ?
N29 C30 C31 C32 0.1(8) . . . . ?
N29 C28 C32 C31 0.4(7) . . . . ?
C27 C28 C32 C31 178.0(6) . . . . ?
C30 C31 C32 C28 -0.3(8) . . . . ?

_diffrn_measured_fraction_theta_max    0.993
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.993
_refine_diff_density_max    0.332
_refine_diff_density_min   -0.269
_refine_diff_density_rms    0.063