# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Jonathan Steed'
_publ_contact_author_address     
;
Department of Chemistry
University of Durham
University Science Laboratories
South Road
Durham
DH1 3LE
UNITED KINGDOM
;

_publ_contact_author_email       JON.STEED@DUR.AC.UK

_publ_section_title              
;
Anion Binding Inhibition of the Formation of a Helical
Organogel
;
loop_
_publ_author_name
'Jonathan Steed'
'Kirsty Anderson'
'Nigel Clarke'
'Judith A. Elder'
'Joseph T. Lenthall'
'Claire E. Stanley'

data_c:\kirsty~1\crysta~1\claire\06srv048\work\sad
_database_code_depnum_ccdc_archive 'CCDC 604537'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H45 N7 O3'
_chemical_formula_sum            'C33 H45 N7 O3'
_chemical_formula_weight         587.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   12.5899(16)
_cell_length_b                   13.1834(17)
_cell_length_c                   20.085(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3333.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multiscan
_exptl_absorpt_correction_T_min  0.9772
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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  'Smart 1k'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17563
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         23.31
_reflns_number_total             4815
_reflns_number_gt                4350
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-Seed

_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^)+(0.0289P)^2^+0.1057P] 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       0.0043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration syn
_refine_ls_abs_structure_Flack   -0.9(9)
_refine_ls_number_reflns         4815
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
O1 O 0.70708(9) 0.32886(8) 0.37824(6) 0.0288(3) Uani 1 1 d . . .
O2 O 0.71321(10) -0.01939(8) 0.36685(6) 0.0348(3) Uani 1 1 d . . .
O3 O 0.34668(9) 0.15066(8) 0.20492(6) 0.0264(3) Uani 1 1 d . . .
N1 N 0.71423(12) 0.18496(11) 0.31662(7) 0.0261(4) Uani 1 1 d . . .
H1N H 0.7096(14) 0.1222(14) 0.3175(8) 0.032(5) Uiso 1 1 d . . .
N2 N 0.70128(13) 0.17531(12) 0.42941(7) 0.0294(4) Uani 1 1 d . . .
H2N H 0.6941(15) 0.1101(16) 0.4245(9) 0.042(6) Uiso 1 1 d . . .
N3 N 0.74023(12) -0.13605(11) 0.28473(8) 0.0296(4) Uani 1 1 d . . .
H3N H 0.7277(14) -0.1943(14) 0.2707(9) 0.029(5) Uiso 1 1 d . . .
N4 N 0.62084(13) -0.16692(12) 0.36801(8) 0.0343(4) Uani 1 1 d . . .
H4N H 0.6117(16) -0.2213(15) 0.3511(9) 0.034(6) Uiso 1 1 d . . .
N5 N 0.40611(12) -0.00846(12) 0.18382(8) 0.0275(4) Uani 1 1 d . . .
H5N H 0.3909(14) -0.0624(14) 0.1679(9) 0.024(5) Uiso 1 1 d . . .
N6 N 0.24079(12) 0.03872(11) 0.14978(7) 0.0295(4) Uani 1 1 d . . .
H6N H 0.2331(14) -0.0249(14) 0.1365(9) 0.034(5) Uiso 1 1 d . . .
N7 N 0.69169(11) 0.06306(10) 0.20453(7) 0.0242(3) Uani 1 1 d . . .
C1 C 0.75072(14) 0.15812(12) 0.20056(8) 0.0280(4) Uani 1 1 d . . .
H1A H 0.7421 0.1877 0.1556 0.034 Uiso 1 1 calc R . .
H1B H 0.8272 0.1446 0.2077 0.034 Uiso 1 1 calc R . .
C2 C 0.71173(15) 0.23336(12) 0.25243(8) 0.0282(4) Uani 1 1 d . . .
H2A H 0.7579 0.2941 0.2527 0.034 Uiso 1 1 calc R . .
H2B H 0.6384 0.2550 0.2418 0.034 Uiso 1 1 calc R . .
C3 C 0.70773(13) 0.23456(12) 0.37486(9) 0.0230(4) Uani 1 1 d . . .
C4 C 0.67429(14) 0.21468(12) 0.49503(8) 0.0276(4) Uani 1 1 d . . .
H4 H 0.6404 0.2826 0.4888 0.033 Uiso 1 1 calc R . .
C5 C 0.59258(16) 0.14508(14) 0.52742(9) 0.0362(5) Uani 1 1 d . . .
H5A H 0.6219 0.0764 0.5310 0.054 Uiso 1 1 calc R . .
H5B H 0.5281 0.1435 0.5001 0.054 Uiso 1 1 calc R . .
H5C H 0.5752 0.1706 0.5719 0.054 Uiso 1 1 calc R . .
C6 C 0.76984(14) 0.22853(12) 0.53997(8) 0.0254(4) Uani 1 1 d . . .
C7 C 0.85986(14) 0.16951(14) 0.53469(9) 0.0307(5) Uani 1 1 d . . .
H7 H 0.8650 0.1212 0.4997 0.037 Uiso 1 1 calc R . .
C8 C 0.94308(15) 0.17934(16) 0.57955(10) 0.0390(5) Uani 1 1 d . . .
H8 H 1.0047 0.1383 0.5751 0.047 Uiso 1 1 calc R . .
C9 C 0.93604(16) 0.24867(16) 0.63045(11) 0.0430(5) Uani 1 1 d . . .
H9 H 0.9927 0.2554 0.6614 0.052 Uiso 1 1 calc R . .
C10 C 0.84677(17) 0.30850(15) 0.63667(10) 0.0407(5) Uani 1 1 d . . .
H10 H 0.8418 0.3564 0.6718 0.049 Uiso 1 1 calc R . .
C11 C 0.76438(16) 0.29855(13) 0.59153(9) 0.0333(5) Uani 1 1 d . . .
H11 H 0.7032 0.3402 0.5959 0.040 Uiso 1 1 calc R . .
C12 C 0.75511(15) -0.02530(13) 0.18514(9) 0.0296(4) Uani 1 1 d . . .
H12A H 0.8089 -0.0041 0.1520 0.035 Uiso 1 1 calc R . .
H12B H 0.7082 -0.0760 0.1637 0.035 Uiso 1 1 calc R . .
C13 C 0.81092(14) -0.07432(13) 0.24403(9) 0.0296(4) Uani 1 1 d . . .
H13A H 0.8696 -0.1174 0.2273 0.036 Uiso 1 1 calc R . .
H13B H 0.8425 -0.0205 0.2722 0.036 Uiso 1 1 calc R . .
C14 C 0.69261(15) -0.10260(13) 0.34077(9) 0.0281(4) Uani 1 1 d . . .
C15 C 0.55033(16) -0.13718(13) 0.42244(9) 0.0334(5) Uani 1 1 d . . .
H15 H 0.5944 -0.0995 0.4557 0.040 Uiso 1 1 calc R . .
C16 C 0.46532(18) -0.06459(15) 0.39769(10) 0.0469(6) Uani 1 1 d . . .
H16A H 0.4189 -0.0998 0.3661 0.070 Uiso 1 1 calc R . .
H16B H 0.4991 -0.0067 0.3755 0.070 Uiso 1 1 calc R . .
H16C H 0.4231 -0.0404 0.4355 0.070 Uiso 1 1 calc R . .
C17 C 0.50818(17) -0.23185(13) 0.45700(9) 0.0325(5) Uani 1 1 d . . .
C18 C 0.40292(17) -0.24069(14) 0.47651(9) 0.0397(5) Uani 1 1 d . . .
H18 H 0.3541 -0.1884 0.4654 0.048 Uiso 1 1 calc R . .
C19 C 0.36777(18) -0.32441(15) 0.51193(10) 0.0458(5) Uani 1 1 d . . .
H19 H 0.2956 -0.3285 0.5255 0.055 Uiso 1 1 calc R . .
C20 C 0.43660(19) -0.40111(16) 0.52740(10) 0.0460(6) Uani 1 1 d . . .
H20 H 0.4127 -0.4576 0.5527 0.055 Uiso 1 1 calc R . .
C21 C 0.54065(19) -0.39640(15) 0.50627(10) 0.0470(6) Uani 1 1 d . . .
H21 H 0.5879 -0.4508 0.5154 0.056 Uiso 1 1 calc R . .
C22 C 0.57603(17) -0.31163(14) 0.47160(9) 0.0402(5) Uani 1 1 d . . .
H22 H 0.6481 -0.3083 0.4577 0.048 Uiso 1 1 calc R . .
C23 C 0.58683(13) 0.06637(13) 0.17281(9) 0.0272(4) Uani 1 1 d . . .
H23A H 0.5909 0.0369 0.1275 0.033 Uiso 1 1 calc R . .
H23B H 0.5626 0.1376 0.1689 0.033 Uiso 1 1 calc R . .
C24 C 0.50903(13) 0.00636(12) 0.21487(9) 0.0251(4) Uani 1 1 d . . .
H24A H 0.5404 -0.0608 0.2248 0.030 Uiso 1 1 calc R . .
H24B H 0.4987 0.0421 0.2578 0.030 Uiso 1 1 calc R . .
C25 C 0.33211(13) 0.06460(12) 0.18084(8) 0.0229(4) Uani 1 1 d . . .
C26 C 0.14668(14) 0.10272(13) 0.15099(9) 0.0285(4) Uani 1 1 d . . .
H26 H 0.1664 0.1718 0.1346 0.034 Uiso 1 1 calc R . .
C27 C 0.06520(15) 0.05689(15) 0.10328(9) 0.0386(5) Uani 1 1 d . . .
H27A H 0.0441 -0.0104 0.1193 0.058 Uiso 1 1 calc R . .
H27B H 0.0966 0.0507 0.0588 0.058 Uiso 1 1 calc R . .
H27C H 0.0026 0.1009 0.1011 0.058 Uiso 1 1 calc R . .
C28 C 0.09783(14) 0.11285(14) 0.21954(9) 0.0295(4) Uani 1 1 d . . .
C29 C 0.04112(14) 0.20001(15) 0.23589(10) 0.0372(5) Uani 1 1 d . . .
H29 H 0.0373 0.2546 0.2051 0.045 Uiso 1 1 calc R . .
C30 C -0.01002(16) 0.20746(18) 0.29719(12) 0.0496(6) Uani 1 1 d . . .
H30 H -0.0482 0.2672 0.3084 0.060 Uiso 1 1 calc R . .
C31 C -0.00504(18) 0.1279(2) 0.34161(11) 0.0586(7) Uani 1 1 d . . .
H31 H -0.0409 0.1325 0.3831 0.070 Uiso 1 1 calc R . .
C32 C 0.05155(18) 0.04182(19) 0.32616(11) 0.0532(6) Uani 1 1 d . . .
H32 H 0.0551 -0.0127 0.3570 0.064 Uiso 1 1 calc R . .
C33 C 0.10308(16) 0.03503(16) 0.26571(10) 0.0390(5) Uani 1 1 d . . .
H33 H 0.1429 -0.0242 0.2556 0.047 Uiso 1 1 calc 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
O1 0.0356(7) 0.0183(7) 0.0326(7) 0.0005(5) -0.0028(6) -0.0008(5)
O2 0.0550(9) 0.0192(6) 0.0302(7) -0.0012(6) -0.0010(6) -0.0041(6)
O3 0.0301(7) 0.0206(6) 0.0286(7) -0.0027(6) 0.0005(5) -0.0030(5)
N1 0.0402(10) 0.0172(8) 0.0207(9) 0.0022(7) 0.0012(7) -0.0007(7)
N2 0.0458(10) 0.0193(9) 0.0232(9) 0.0004(7) -0.0017(7) -0.0016(8)
N3 0.0371(10) 0.0197(8) 0.0321(10) -0.0045(7) 0.0046(8) -0.0020(7)
N4 0.0514(11) 0.0201(9) 0.0315(10) -0.0060(8) 0.0094(8) -0.0037(8)
N5 0.0243(9) 0.0206(9) 0.0376(10) -0.0071(7) -0.0026(7) -0.0012(7)
N6 0.0255(9) 0.0229(8) 0.0399(10) -0.0054(7) -0.0060(7) -0.0017(7)
N7 0.0205(8) 0.0258(7) 0.0264(8) -0.0010(7) -0.0016(6) -0.0017(6)
C1 0.0273(10) 0.0327(10) 0.0239(10) 0.0029(8) -0.0005(8) -0.0066(9)
C2 0.0320(11) 0.0255(9) 0.0272(11) 0.0050(8) -0.0022(9) -0.0040(8)
C3 0.0210(10) 0.0220(9) 0.0259(11) 0.0013(8) -0.0044(8) -0.0010(7)
C4 0.0336(11) 0.0258(9) 0.0234(10) -0.0017(8) -0.0021(9) 0.0028(8)
C5 0.0358(11) 0.0397(11) 0.0332(11) 0.0012(9) -0.0040(9) -0.0053(9)
C6 0.0300(10) 0.0239(9) 0.0221(10) 0.0036(8) 0.0032(8) -0.0034(8)
C7 0.0332(11) 0.0316(10) 0.0271(11) 0.0055(8) 0.0072(9) -0.0005(9)
C8 0.0265(11) 0.0500(12) 0.0405(13) 0.0200(11) 0.0031(10) -0.0036(10)
C9 0.0355(13) 0.0603(13) 0.0334(12) 0.0153(11) -0.0079(10) -0.0205(11)
C10 0.0489(14) 0.0460(12) 0.0273(12) -0.0043(9) -0.0011(10) -0.0161(11)
C11 0.0346(12) 0.0362(11) 0.0291(11) -0.0067(9) 0.0014(9) -0.0013(9)
C12 0.0274(10) 0.0345(10) 0.0268(10) -0.0052(8) 0.0033(8) -0.0036(8)
C13 0.0263(10) 0.0264(9) 0.0362(11) -0.0005(8) 0.0016(9) 0.0006(8)
C14 0.0383(11) 0.0208(10) 0.0252(10) 0.0037(9) -0.0048(9) 0.0007(9)
C15 0.0498(13) 0.0235(9) 0.0270(11) -0.0004(8) 0.0044(9) 0.0017(9)
C16 0.0641(15) 0.0422(12) 0.0345(12) 0.0074(10) 0.0136(11) 0.0145(11)
C17 0.0477(13) 0.0269(10) 0.0229(11) -0.0036(8) -0.0003(9) -0.0014(10)
C18 0.0480(13) 0.0344(11) 0.0367(12) -0.0054(10) 0.0057(10) 0.0006(10)
C19 0.0528(14) 0.0442(12) 0.0403(13) -0.0038(11) 0.0102(10) -0.0089(11)
C20 0.0686(17) 0.0371(12) 0.0323(12) 0.0029(10) 0.0012(11) -0.0158(12)
C21 0.0651(16) 0.0346(11) 0.0414(13) 0.0108(10) -0.0082(12) -0.0016(11)
C22 0.0478(13) 0.0363(11) 0.0364(12) 0.0060(10) -0.0032(10) -0.0023(10)
C23 0.0276(10) 0.0307(10) 0.0232(10) 0.0017(8) -0.0032(8) -0.0027(8)
C24 0.0252(10) 0.0242(9) 0.0260(10) -0.0004(8) -0.0020(8) 0.0011(8)
C25 0.0260(11) 0.0198(9) 0.0231(10) 0.0012(8) 0.0037(8) 0.0000(8)
C26 0.0277(10) 0.0247(9) 0.0331(11) 0.0015(8) -0.0028(8) 0.0002(8)
C27 0.0367(12) 0.0453(12) 0.0337(12) -0.0004(9) -0.0076(9) -0.0005(10)
C28 0.0204(10) 0.0347(10) 0.0334(11) -0.0022(9) -0.0034(8) -0.0066(9)
C29 0.0227(10) 0.0444(12) 0.0446(13) -0.0075(10) -0.0044(9) -0.0048(9)
C30 0.0246(12) 0.0653(15) 0.0588(16) -0.0252(14) -0.0008(11) -0.0068(11)
C31 0.0399(14) 0.102(2) 0.0342(14) -0.0157(15) 0.0046(10) -0.0272(14)
C32 0.0494(14) 0.0737(16) 0.0365(14) 0.0062(12) -0.0007(11) -0.0209(13)
C33 0.0347(12) 0.0473(12) 0.0350(13) 0.0047(10) -0.0012(9) -0.0083(10)

_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
O1 C3 1.2450(19) . ?
O2 C14 1.243(2) . ?
O3 C25 1.2469(19) . ?
N1 C3 1.343(2) . ?
N1 C2 1.439(2) . ?
N2 C3 1.348(2) . ?
N2 C4 1.457(2) . ?
N3 C14 1.349(2) . ?
N3 C13 1.457(2) . ?
N4 C14 1.355(2) . ?
N4 C15 1.462(2) . ?
N5 C25 1.341(2) . ?
N5 C24 1.451(2) . ?
N6 C25 1.352(2) . ?
N6 C26 1.455(2) . ?
N7 C1 1.459(2) . ?
N7 C12 1.465(2) . ?
N7 C23 1.466(2) . ?
C1 C2 1.520(2) . ?
C4 C6 1.515(2) . ?
C4 C5 1.524(2) . ?
C6 C7 1.379(2) . ?
C6 C11 1.389(2) . ?
C7 C8 1.388(3) . ?
C8 C9 1.374(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.384(3) . ?
C12 C13 1.520(2) . ?
C15 C16 1.519(3) . ?
C15 C17 1.523(2) . ?
C17 C22 1.386(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.386(3) . ?
C19 C20 1.367(3) . ?
C20 C21 1.378(3) . ?
C21 C22 1.390(3) . ?
C23 C24 1.516(2) . ?
C26 C28 1.514(3) . ?
C26 C27 1.528(2) . ?
C28 C33 1.385(3) . ?
C28 C29 1.392(3) . ?
C29 C30 1.393(3) . ?
C30 C31 1.379(3) . ?
C31 C32 1.375(3) . ?
C32 C33 1.379(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C2 124.29(14) . . ?
C3 N2 C4 122.88(14) . . ?
C14 N3 C13 123.83(15) . . ?
C14 N4 C15 122.63(16) . . ?
C25 N5 C24 122.86(15) . . ?
C25 N6 C26 122.58(14) . . ?
C1 N7 C12 113.00(13) . . ?
C1 N7 C23 114.16(13) . . ?
C12 N7 C23 113.51(13) . . ?
N7 C1 C2 111.01(14) . . ?
N1 C2 C1 108.52(13) . . ?
O1 C3 N1 122.29(16) . . ?
O1 C3 N2 122.27(16) . . ?
N1 C3 N2 115.44(14) . . ?
N2 C4 C6 113.37(14) . . ?
N2 C4 C5 109.21(14) . . ?
C6 C4 C5 110.74(14) . . ?
C7 C6 C11 118.23(17) . . ?
C7 C6 C4 122.61(15) . . ?
C11 C6 C4 119.01(16) . . ?
C6 C7 C8 121.19(18) . . ?
C9 C8 C7 119.76(19) . . ?
C8 C9 C10 120.03(19) . . ?
C9 C10 C11 119.83(19) . . ?
C10 C11 C6 120.95(19) . . ?
N7 C12 C13 112.53(14) . . ?
N3 C13 C12 113.06(15) . . ?
O2 C14 N3 123.18(17) . . ?
O2 C14 N4 121.43(17) . . ?
N3 C14 N4 115.38(16) . . ?
N4 C15 C16 110.61(15) . . ?
N4 C15 C17 109.42(14) . . ?
C16 C15 C17 114.82(17) . . ?
C22 C17 C18 117.73(18) . . ?
C22 C17 C15 120.21(18) . . ?
C18 C17 C15 122.03(18) . . ?
C19 C18 C17 121.1(2) . . ?
C20 C19 C18 120.2(2) . . ?
C19 C20 C21 119.93(19) . . ?
C20 C21 C22 119.7(2) . . ?
C17 C22 C21 121.2(2) . . ?
N7 C23 C24 108.90(14) . . ?
N5 C24 C23 114.05(14) . . ?
O3 C25 N5 122.27(16) . . ?
O3 C25 N6 122.26(15) . . ?
N5 C25 N6 115.47(15) . . ?
N6 C26 C28 113.41(15) . . ?
N6 C26 C27 107.87(14) . . ?
C28 C26 C27 109.42(15) . . ?
C33 C28 C29 118.57(18) . . ?
C33 C28 C26 121.63(17) . . ?
C29 C28 C26 119.72(17) . . ?
C28 C29 C30 120.2(2) . . ?
C31 C30 C29 119.8(2) . . ?
C32 C31 C30 120.4(2) . . ?
C31 C32 C33 119.7(2) . . ?
C32 C33 C28 121.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        23.31
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.025