# 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        'Leroy Cronin'
_publ_contact_author_address     
;Department of Chemistry
University of Glasgow
University Avenue
Glasgow, G12 8QQ
UK
;
_publ_contact_author_email       L.Cronin@chem.gla.ac.uk
_publ_contact_author_phone       '+44 141 330 6650'
_publ_contact_author_fax         '+44 141 330 4888'
loop_
_publ_author_name
_publ_author_address
A.Parenty
;Department of Chemistry
University of Glasgow
University Avenue
Glasgow, G12 8QQ
UK
;
K.Guthrie
;Department of Chemistry
University of Glasgow
University Avenue
Glasgow, G12 8QQ
UK
;
L.Smith
;Department of Chemistry
University of Glasgow
University Avenue
Glasgow, G12 8QQ
UK
;
E.Burkholder
;Department of Chemistry
University of Glasgow
University Avenue
Glasgow, G12 8QQ
UK
;
L.Cronin
;Department of Chemistry
University of Glasgow
University Avenue
Glasgow, G12 8QQ
UK
;

data_p21
_database_code_depnum_ccdc_archive 'CCDC 289915'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C240 H160 N32'
_chemical_formula_weight         3492.00

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           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4

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

_cell_length_a                   11.4915(11)
_cell_length_b                   12.2167(12)
_cell_length_c                   16.0434(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.288(5)
_cell_angle_gamma                90.00
_cell_volume                     2138.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.34
_cell_measurement_theta_max      22.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, Bruker APEX II'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean 512
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11890
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         22.49
_reflns_number_total             5441
_reflns_number_gt                4337
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II v1.0-27'
_computing_cell_refinement       'Bruker APEX II v1.0-27'
_computing_data_reduction        'Bruker APEX II Saint'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker APEX II'
_computing_publication_material  'Bruker APEX II'

_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^)+(0.0571P)^2^+0.1452P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_number_reflns         5441
_refine_ls_number_parameters     613
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
N1 N 0.3366(2) -0.0486(3) 0.20677(18) 0.0312(8) Uani 1 1 d . . .
N2 N 0.1580(3) -0.1390(3) 0.1943(2) 0.0410(9) Uani 1 1 d . . .
N3 N 0.3407(3) 0.6474(3) 0.11995(18) 0.0356(8) Uani 1 1 d . . .
N4 N 0.5139(3) 0.7418(2) 0.13652(17) 0.0290(7) Uani 1 1 d . . .
N5 N 0.8840(3) 0.6267(2) 0.30674(19) 0.0339(8) Uani 1 1 d . . .
N6 N 0.9629(2) 0.6748(2) 0.44782(18) 0.0312(7) Uani 1 1 d . . .
N7 N 0.7060(2) 0.8304(2) 0.38476(19) 0.0336(8) Uani 1 1 d . . .
N8 N 0.7739(2) 0.8834(2) 0.52565(18) 0.0277(7) Uani 1 1 d . . .
C1 C 0.4156(3) 0.0323(3) 0.1896(2) 0.0306(9) Uani 1 1 d . . .
C2 C 0.5400(3) 0.0316(3) 0.2359(2) 0.0300(9) Uani 1 1 d . . .
H2 H 0.5730 -0.0244 0.2755 0.036 Uiso 1 1 calc R . .
C3 C 0.6145(3) 0.1142(3) 0.2230(2) 0.0388(10) Uani 1 1 d . . .
H3 H 0.6975 0.1148 0.2549 0.047 Uiso 1 1 calc R . .
C4 C 0.5659(4) 0.1960(3) 0.1626(2) 0.0433(11) Uani 1 1 d . . .
H4 H 0.6161 0.2518 0.1540 0.052 Uiso 1 1 calc R . .
C5 C 0.4427(4) 0.1951(3) 0.1149(2) 0.0417(11) Uani 1 1 d . . .
H5 H 0.4114 0.2502 0.0740 0.050 Uiso 1 1 calc R . .
C6 C 0.3629(3) 0.1123(3) 0.1266(2) 0.0355(10) Uani 1 1 d . . .
C7 C 0.2305(3) 0.1076(3) 0.0772(2) 0.0384(10) Uani 1 1 d . . .
C8 C 0.1759(4) 0.1829(4) 0.0096(2) 0.0452(11) Uani 1 1 d . . .
H8 H 0.2227 0.2385 -0.0033 0.054 Uiso 1 1 calc R . .
C9 C 0.0546(4) 0.1743(4) -0.0367(2) 0.0464(11) Uani 1 1 d . . .
H9 H 0.0189 0.2256 -0.0800 0.056 Uiso 1 1 calc R . .
C10 C -0.0187(4) 0.0879(4) -0.0199(3) 0.0515(12) Uani 1 1 d . . .
H10 H -0.1008 0.0816 -0.0531 0.062 Uiso 1 1 calc R . .
C11 C 0.0336(3) 0.0137(4) 0.0463(2) 0.0461(11) Uani 1 1 d . . .
H11 H -0.0136 -0.0424 0.0582 0.055 Uiso 1 1 calc R . .
C12 C 0.1590(3) 0.0230(4) 0.0958(2) 0.0376(10) Uani 1 1 d . . .
C13 C 0.2121(3) -0.0537(3) 0.1631(2) 0.0354(10) Uani 1 1 d . . .
C14 C 0.2570(3) -0.1848(3) 0.2582(2) 0.0370(10) Uani 1 1 d . . .
H14 H 0.2504 -0.2456 0.2914 0.044 Uiso 1 1 calc R . .
C15 C 0.3646(3) -0.1320(3) 0.2677(2) 0.0375(10) Uani 1 1 d . . .
H15 H 0.4412 -0.1488 0.3070 0.045 Uiso 1 1 calc R . .
C16 C 0.5897(3) 0.8227(3) 0.1171(2) 0.0279(8) Uani 1 1 d . . .
C17 C 0.7136(3) 0.8275(3) 0.1653(2) 0.0349(10) Uani 1 1 d . . .
H17 H 0.7469 0.7778 0.2104 0.042 Uiso 1 1 calc R . .
C18 C 0.7866(3) 0.9065(3) 0.1457(2) 0.0392(10) Uani 1 1 d . . .
H18 H 0.8695 0.9102 0.1775 0.047 Uiso 1 1 calc R . .
C19 C 0.7357(4) 0.9807(3) 0.0784(2) 0.0437(11) Uani 1 1 d . . .
H19 H 0.7846 1.0344 0.0652 0.052 Uiso 1 1 calc R . .
C20 C 0.6139(4) 0.9747(3) 0.0314(2) 0.0407(10) Uani 1 1 d . . .
H20 H 0.5817 1.0245 -0.0138 0.049 Uiso 1 1 calc R . .
C21 C 0.5356(3) 0.8960(3) 0.0493(2) 0.0300(9) Uani 1 1 d . . .
C22 C 0.4047(3) 0.8883(3) -0.0003(2) 0.0295(9) Uani 1 1 d . . .
C23 C 0.3463(4) 0.9614(3) -0.0693(2) 0.0395(10) Uani 1 1 d . . .
H23 H 0.3915 1.0174 -0.0836 0.047 Uiso 1 1 calc R . .
C24 C 0.2242(4) 0.9508(3) -0.1152(2) 0.0424(11) Uani 1 1 d . . .
H24 H 0.1876 0.9999 -0.1602 0.051 Uiso 1 1 calc R . .
C25 C 0.1540(4) 0.8672(3) -0.0954(2) 0.0415(11) Uani 1 1 d . . .
H25 H 0.0716 0.8599 -0.1275 0.050 Uiso 1 1 calc R . .
C26 C 0.2083(3) 0.7953(3) -0.0275(2) 0.0347(10) Uani 1 1 d . . .
H26 H 0.1618 0.7402 -0.0133 0.042 Uiso 1 1 calc R . .
C27 C 0.3330(3) 0.8053(3) 0.0198(2) 0.0294(9) Uani 1 1 d . . .
C28 C 0.3905(3) 0.7304(3) 0.0901(2) 0.0278(9) Uani 1 1 d . . .
C29 C 0.4358(3) 0.6040(3) 0.1882(2) 0.0343(9) Uani 1 1 d . . .
H29 H 0.4281 0.5441 0.2219 0.041 Uiso 1 1 calc R . .
C30 C 0.5419(3) 0.6604(3) 0.1994(2) 0.0304(9) Uani 1 1 d . . .
H30 H 0.6177 0.6468 0.2409 0.036 Uiso 1 1 calc R . .
C31 C 0.9767(3) 0.6734(3) 0.5384(2) 0.0314(9) Uani 1 1 d . . .
C32 C 1.0595(3) 0.7436(3) 0.5961(3) 0.0408(10) Uani 1 1 d . . .
H32 H 1.1052 0.7929 0.5751 0.049 Uiso 1 1 calc R . .
C33 C 1.0728(3) 0.7394(3) 0.6835(3) 0.0447(11) Uani 1 1 d . . .
H33 H 1.1284 0.7862 0.7218 0.054 Uiso 1 1 calc R . .
C34 C 1.0054(3) 0.6670(4) 0.7169(2) 0.0438(10) Uani 1 1 d . . .
H34 H 1.0152 0.6655 0.7767 0.053 Uiso 1 1 calc R . .
C35 C 0.9223(3) 0.5965(3) 0.6591(2) 0.0393(10) Uani 1 1 d . . .
H35 H 0.8774 0.5474 0.6810 0.047 Uiso 1 1 calc R . .
C36 C 0.9055(3) 0.5985(3) 0.5686(2) 0.0289(9) Uani 1 1 d . . .
C37 C 0.8167(3) 0.5260(3) 0.5054(2) 0.0286(9) Uani 1 1 d . . .
C38 C 0.7428(3) 0.4505(3) 0.5316(2) 0.0327(9) Uani 1 1 d . . .
H38 H 0.7490 0.4451 0.5906 0.039 Uiso 1 1 calc R . .
C39 C 0.6621(3) 0.3849(3) 0.4719(3) 0.0377(10) Uani 1 1 d . . .
H39 H 0.6146 0.3351 0.4908 0.045 Uiso 1 1 calc R . .
C40 C 0.6500(3) 0.3916(3) 0.3831(2) 0.0361(10) Uani 1 1 d . . .
H40 H 0.5941 0.3472 0.3427 0.043 Uiso 1 1 calc R . .
C41 C 0.7213(3) 0.4645(3) 0.3553(2) 0.0304(9) Uani 1 1 d . . .
H41 H 0.7141 0.4691 0.2961 0.036 Uiso 1 1 calc R . .
C42 C 0.8049(3) 0.5319(3) 0.4165(2) 0.0274(9) Uani 1 1 d . . .
C43 C 0.8807(3) 0.6094(3) 0.3876(2) 0.0286(9) Uani 1 1 d . . .
C44 C 0.9736(3) 0.7059(3) 0.3163(3) 0.0391(10) Uani 1 1 d . . .
H44 H 0.9967 0.7345 0.2701 0.047 Uiso 1 1 calc R . .
C45 C 1.0234(3) 0.7364(3) 0.4010(3) 0.0404(10) Uani 1 1 d . . .
H45 H 1.0851 0.7877 0.4234 0.048 Uiso 1 1 calc R . .
C46 C 0.7797(3) 0.8862(3) 0.6145(2) 0.0258(8) Uani 1 1 d . . .
C47 C 0.8565(3) 0.9610(3) 0.6721(2) 0.0326(9) Uani 1 1 d . . .
H47 H 0.9055 1.0081 0.6520 0.039 Uiso 1 1 calc R . .
C48 C 0.8596(3) 0.9650(3) 0.7577(2) 0.0386(10) Uani 1 1 d . . .
H48 H 0.9098 1.0155 0.7958 0.046 Uiso 1 1 calc R . .
C49 C 0.7877(4) 0.8935(4) 0.7882(2) 0.0439(11) Uani 1 1 d . . .
H49 H 0.7909 0.8956 0.8469 0.053 Uiso 1 1 calc R . .
C50 C 0.7110(3) 0.8187(3) 0.7312(2) 0.0353(10) Uani 1 1 d . . .
H50 H 0.6633 0.7714 0.7523 0.042 Uiso 1 1 calc R . .
C51 C 0.7048(3) 0.8138(3) 0.6430(2) 0.0263(8) Uani 1 1 d . . .
C52 C 0.6222(3) 0.7380(3) 0.5799(2) 0.0256(9) Uani 1 1 d . . .
C53 C 0.5459(3) 0.6634(3) 0.6040(2) 0.0320(9) Uani 1 1 d . . .
H53 H 0.5495 0.6585 0.6626 0.038 Uiso 1 1 calc R . .
C54 C 0.4662(3) 0.5974(3) 0.5432(2) 0.0378(10) Uani 1 1 d . . .
H54 H 0.4156 0.5496 0.5609 0.045 Uiso 1 1 calc R . .
C55 C 0.4604(3) 0.6013(3) 0.4556(2) 0.0347(10) Uani 1 1 d . . .
H55 H 0.4066 0.5559 0.4147 0.042 Uiso 1 1 calc R . .
C56 C 0.5352(3) 0.6733(3) 0.4299(2) 0.0296(9) Uani 1 1 d . . .
H56 H 0.5316 0.6765 0.3712 0.035 Uiso 1 1 calc R . .
C57 C 0.6164(3) 0.7414(3) 0.4912(2) 0.0217(8) Uani 1 1 d . . .
C58 C 0.6956(3) 0.8157(3) 0.4651(2) 0.0232(8) Uani 1 1 d . . .
C59 C 0.7952(3) 0.9109(3) 0.3971(2) 0.0356(10) Uani 1 1 d . . .
H59 H 0.8226 0.9386 0.3526 0.043 Uiso 1 1 calc R . .
C60 C 0.8375(3) 0.9443(3) 0.4817(2) 0.0323(10) Uani 1 1 d . . .
H60 H 0.8969 0.9972 0.5053 0.039 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
N1 0.0248(17) 0.039(2) 0.0280(18) -0.0036(15) 0.0056(14) -0.0006(15)
N2 0.0312(19) 0.048(3) 0.046(2) -0.0144(17) 0.0151(17) -0.0100(17)
N3 0.0368(18) 0.036(2) 0.0337(18) -0.0060(16) 0.0109(16) 0.0003(16)
N4 0.0296(18) 0.032(2) 0.0232(17) 0.0035(15) 0.0048(14) 0.0035(15)
N5 0.0278(18) 0.032(2) 0.041(2) 0.0042(15) 0.0098(15) 0.0035(15)
N6 0.0251(17) 0.0253(19) 0.038(2) -0.0009(16) 0.0030(15) -0.0011(15)
N7 0.0241(17) 0.038(2) 0.0371(19) 0.0013(15) 0.0065(14) -0.0033(15)
N8 0.0216(16) 0.0243(18) 0.0349(18) 0.0053(15) 0.0056(14) 0.0025(14)
C1 0.029(2) 0.035(2) 0.027(2) -0.0061(19) 0.0078(18) 0.0012(19)
C2 0.027(2) 0.036(2) 0.027(2) 0.0004(18) 0.0087(17) 0.0030(19)
C3 0.032(2) 0.051(3) 0.033(2) -0.004(2) 0.0099(19) 0.000(2)
C4 0.044(3) 0.049(3) 0.038(2) 0.002(2) 0.014(2) -0.006(2)
C5 0.054(3) 0.044(3) 0.027(2) 0.0017(19) 0.013(2) 0.011(2)
C6 0.038(2) 0.045(3) 0.026(2) -0.0056(19) 0.0139(19) 0.008(2)
C7 0.047(3) 0.046(3) 0.0175(19) -0.0038(19) 0.0037(18) 0.023(2)
C8 0.047(3) 0.052(3) 0.036(2) -0.004(2) 0.014(2) 0.012(2)
C9 0.051(3) 0.050(3) 0.043(3) 0.005(2) 0.020(2) 0.015(2)
C10 0.057(3) 0.060(3) 0.037(3) -0.004(2) 0.014(2) 0.021(3)
C11 0.035(3) 0.054(3) 0.047(3) -0.012(2) 0.009(2) 0.006(2)
C12 0.032(2) 0.047(3) 0.035(2) -0.016(2) 0.012(2) 0.004(2)
C13 0.031(2) 0.044(3) 0.029(2) -0.009(2) 0.0055(19) 0.006(2)
C14 0.043(3) 0.030(3) 0.038(2) 0.002(2) 0.014(2) -0.001(2)
C15 0.034(2) 0.045(3) 0.030(2) -0.006(2) 0.0052(18) 0.003(2)
C16 0.030(2) 0.026(2) 0.030(2) -0.0046(18) 0.0119(17) -0.0028(19)
C17 0.038(2) 0.038(3) 0.032(2) 0.0024(19) 0.016(2) 0.004(2)
C18 0.031(2) 0.039(3) 0.051(3) -0.001(2) 0.017(2) -0.003(2)
C19 0.048(3) 0.042(3) 0.046(3) 0.006(2) 0.021(2) -0.003(2)
C20 0.053(3) 0.037(3) 0.033(2) 0.0043(19) 0.015(2) 0.000(2)
C21 0.037(2) 0.032(2) 0.023(2) 0.0020(18) 0.0106(18) 0.0073(19)
C22 0.039(2) 0.026(2) 0.026(2) -0.0012(18) 0.0129(18) 0.0053(19)
C23 0.054(3) 0.038(3) 0.028(2) -0.003(2) 0.014(2) 0.006(2)
C24 0.051(3) 0.046(3) 0.027(2) 0.001(2) 0.008(2) 0.013(2)
C25 0.039(2) 0.055(3) 0.026(2) -0.009(2) 0.0033(19) 0.015(2)
C26 0.031(2) 0.046(3) 0.027(2) -0.0039(19) 0.0084(18) 0.0021(19)
C27 0.034(2) 0.033(3) 0.0206(19) -0.0030(18) 0.0081(17) 0.0096(19)
C28 0.027(2) 0.032(2) 0.026(2) -0.0034(18) 0.0106(17) -0.0004(18)
C29 0.038(2) 0.032(2) 0.031(2) 0.0000(18) 0.0086(19) 0.004(2)
C30 0.034(2) 0.029(2) 0.026(2) 0.0009(19) 0.0069(17) 0.0080(19)
C31 0.0180(19) 0.024(2) 0.045(2) -0.0028(19) -0.0007(18) 0.0039(17)
C32 0.027(2) 0.038(3) 0.052(3) -0.009(2) 0.004(2) -0.0001(19)
C33 0.033(2) 0.038(3) 0.053(3) -0.011(2) -0.002(2) 0.002(2)
C34 0.038(2) 0.049(3) 0.038(2) -0.004(2) 0.004(2) 0.011(2)
C35 0.032(2) 0.040(3) 0.042(3) -0.002(2) 0.005(2) 0.008(2)
C36 0.025(2) 0.023(2) 0.033(2) -0.0033(18) 0.0019(17) 0.0103(17)
C37 0.022(2) 0.023(2) 0.038(2) 0.0034(18) 0.0051(17) 0.0088(18)
C38 0.025(2) 0.031(2) 0.040(2) 0.0045(19) 0.0058(19) 0.0105(19)
C39 0.020(2) 0.032(3) 0.057(3) 0.005(2) 0.008(2) 0.0015(19)
C40 0.026(2) 0.034(3) 0.045(3) -0.005(2) 0.0053(19) -0.0036(19)
C41 0.025(2) 0.026(2) 0.038(2) -0.0012(18) 0.0063(18) 0.0025(18)
C42 0.021(2) 0.021(2) 0.038(2) 0.0014(18) 0.0073(17) 0.0053(17)
C43 0.020(2) 0.024(2) 0.037(2) -0.0010(18) 0.0013(18) 0.0059(17)
C44 0.029(2) 0.036(3) 0.051(3) 0.003(2) 0.011(2) 0.007(2)
C45 0.033(2) 0.025(2) 0.062(3) 0.005(2) 0.014(2) 0.0004(19)
C46 0.0191(19) 0.027(2) 0.026(2) 0.0005(18) 0.0004(16) 0.0047(17)
C47 0.030(2) 0.029(2) 0.037(2) -0.0015(19) 0.0063(19) 0.0006(18)
C48 0.033(2) 0.036(3) 0.041(3) -0.005(2) 0.003(2) -0.003(2)
C49 0.046(3) 0.051(3) 0.028(2) -0.004(2) 0.003(2) 0.010(2)
C50 0.035(2) 0.038(3) 0.033(2) 0.008(2) 0.0116(19) 0.006(2)
C51 0.0194(19) 0.028(2) 0.029(2) 0.0058(18) 0.0034(16) 0.0074(17)
C52 0.0160(19) 0.023(2) 0.034(2) 0.0029(17) 0.0024(16) 0.0046(17)
C53 0.030(2) 0.030(2) 0.036(2) 0.008(2) 0.0103(19) 0.0033(19)
C54 0.035(2) 0.032(3) 0.047(3) 0.013(2) 0.013(2) -0.001(2)
C55 0.027(2) 0.025(2) 0.046(3) 0.000(2) 0.0025(19) -0.0020(18)
C56 0.030(2) 0.027(2) 0.030(2) 0.0042(18) 0.0055(17) 0.0072(18)
C57 0.0184(18) 0.018(2) 0.026(2) 0.0032(17) 0.0037(16) 0.0049(16)
C58 0.0190(19) 0.019(2) 0.028(2) -0.0014(17) 0.0031(16) 0.0051(16)
C59 0.026(2) 0.044(3) 0.038(2) 0.007(2) 0.0108(19) 0.005(2)
C60 0.021(2) 0.029(3) 0.047(3) 0.0065(19) 0.0104(19) -0.0001(17)

_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 C15 1.378(5) . ?
N1 C13 1.383(4) . ?
N1 C1 1.426(4) . ?
N2 C13 1.385(5) . ?
N2 C14 1.389(5) . ?
N3 C28 1.326(4) . ?
N3 C29 1.387(4) . ?
N4 C30 1.381(4) . ?
N4 C28 1.386(4) . ?
N4 C16 1.416(4) . ?
N5 C43 1.326(4) . ?
N5 C44 1.386(5) . ?
N6 C43 1.375(4) . ?
N6 C45 1.393(4) . ?
N6 C31 1.411(4) . ?
N7 C58 1.343(4) . ?
N7 C59 1.390(4) . ?
N8 C58 1.375(4) . ?
N8 C60 1.381(4) . ?
N8 C46 1.406(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.401(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.416(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.479(5) . ?
C7 C12 1.410(5) . ?
C7 C8 1.411(5) . ?
C8 C9 1.363(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.428(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.415(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.414(5) . ?
C14 C15 1.360(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.392(5) . ?
C16 C21 1.396(5) . ?
C17 C18 1.378(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.407(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.467(5) . ?
C22 C27 1.406(5) . ?
C22 C23 1.417(5) . ?
C23 C24 1.371(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.399(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.401(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.442(5) . ?
C29 C30 1.363(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.394(5) . ?
C31 C36 1.411(5) . ?
C32 C33 1.363(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.399(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.403(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.484(5) . ?
C37 C42 1.392(5) . ?
C37 C38 1.405(5) . ?
C38 C39 1.365(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.404(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.458(5) . ?
C44 C45 1.351(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.399(5) . ?
C46 C51 1.407(5) . ?
C47 C48 1.363(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.393(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.393(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.396(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.477(5) . ?
C52 C53 1.400(5) . ?
C52 C57 1.405(4) . ?
C53 C54 1.371(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.387(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.381(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.398(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.438(5) . ?
C59 C60 1.353(5) . ?
C59 H59 0.9300 . ?
C60 H60 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
C15 N1 C13 107.5(3) . . ?
C15 N1 C1 128.9(3) . . ?
C13 N1 C1 123.6(3) . . ?
C13 N2 C14 102.3(3) . . ?
C28 N3 C29 104.8(3) . . ?
C30 N4 C28 106.6(3) . . ?
C30 N4 C16 130.2(3) . . ?
C28 N4 C16 123.2(3) . . ?
C43 N5 C44 104.5(3) . . ?
C43 N6 C45 106.5(3) . . ?
C43 N6 C31 123.2(3) . . ?
C45 N6 C31 130.3(3) . . ?
C58 N7 C59 104.0(3) . . ?
C58 N8 C60 107.3(3) . . ?
C58 N8 C46 122.9(3) . . ?
C60 N8 C46 129.8(3) . . ?
C2 C1 C6 122.0(3) . . ?
C2 C1 N1 120.3(3) . . ?
C6 C1 N1 117.8(3) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 116.3(3) . . ?
C1 C6 C7 119.9(3) . . ?
C5 C6 C7 123.8(4) . . ?
C12 C7 C8 119.5(4) . . ?
C12 C7 C6 119.0(3) . . ?
C8 C7 C6 121.4(4) . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.1(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C13 120.4(3) . . ?
C7 C12 C11 119.9(4) . . ?
C13 C12 C11 119.7(4) . . ?
N1 C13 N2 111.2(3) . . ?
N1 C13 C12 119.1(3) . . ?
N2 C13 C12 129.7(3) . . ?
C15 C14 N2 113.4(3) . . ?
C15 C14 H14 123.3 . . ?
N2 C14 H14 123.3 . . ?
C14 C15 N1 105.6(3) . . ?
C14 C15 H15 127.2 . . ?
N1 C15 H15 127.2 . . ?
C17 C16 C21 122.3(3) . . ?
C17 C16 N4 120.0(3) . . ?
C21 C16 N4 117.7(3) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 122.3(4) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C20 116.1(3) . . ?
C16 C21 C22 120.8(3) . . ?
C20 C21 C22 123.1(3) . . ?
C27 C22 C23 117.7(3) . . ?
C27 C22 C21 119.8(3) . . ?
C23 C22 C21 122.5(3) . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.9(3) . . ?
C26 C27 C28 120.5(3) . . ?
C22 C27 C28 118.6(3) . . ?
N3 C28 N4 111.5(3) . . ?
N3 C28 C27 128.6(3) . . ?
N4 C28 C27 119.8(3) . . ?
C30 C29 N3 111.2(3) . . ?
C30 C29 H29 124.4 . . ?
N3 C29 H29 124.4 . . ?
C29 C30 N4 105.9(3) . . ?
C29 C30 H30 127.1 . . ?
N4 C30 H30 127.1 . . ?
C32 C31 C36 121.2(3) . . ?
C32 C31 N6 120.6(3) . . ?
C36 C31 N6 118.1(3) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 121.6(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 118.9(4) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 121.3(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 117.4(3) . . ?
C35 C36 C37 122.6(3) . . ?
C31 C36 C37 120.0(3) . . ?
C42 C37 C38 117.8(3) . . ?
C42 C37 C36 119.6(3) . . ?
C38 C37 C36 122.6(3) . . ?
C39 C38 C37 121.2(4) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.8(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 119.5(4) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 120.7(3) . . ?
C37 C42 C43 118.9(3) . . ?
C41 C42 C43 120.3(3) . . ?
N5 C43 N6 111.8(3) . . ?
N5 C43 C42 128.1(3) . . ?
N6 C43 C42 120.1(3) . . ?
C45 C44 N5 111.7(3) . . ?
C45 C44 H44 124.2 . . ?
N5 C44 H44 124.2 . . ?
C44 C45 N6 105.5(3) . . ?
C44 C45 H45 127.2 . . ?
N6 C45 H45 127.2 . . ?
C47 C46 N8 120.3(3) . . ?
C47 C46 C51 121.3(3) . . ?
N8 C46 C51 118.4(3) . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.1(4) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.2(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C46 117.4(3) . . ?
C50 C51 C52 122.6(3) . . ?
C46 C51 C52 119.9(3) . . ?
C53 C52 C57 117.7(3) . . ?
C53 C52 C51 122.9(3) . . ?
C57 C52 C51 119.4(3) . . ?
C54 C53 C52 121.5(3) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 120.7(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 119.2(4) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C55 C56 C57 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C52 120.3(3) . . ?
C56 C57 C58 120.9(3) . . ?
C52 C57 C58 118.8(3) . . ?
N7 C58 N8 111.2(3) . . ?
N7 C58 C57 128.3(3) . . ?
N8 C58 C57 120.5(3) . . ?
C60 C59 N7 111.9(3) . . ?
C60 C59 H59 124.1 . . ?
N7 C59 H59 124.1 . . ?
C59 C60 N8 105.6(3) . . ?
C59 C60 H60 127.2 . . ?
N8 C60 H60 127.2 . . ?

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
C15 N1 C1 C2 1.9(5) . . . . ?
C13 N1 C1 C2 -179.6(3) . . . . ?
C15 N1 C1 C6 -176.8(3) . . . . ?
C13 N1 C1 C6 1.7(5) . . . . ?
C6 C1 C2 C3 2.8(5) . . . . ?
N1 C1 C2 C3 -175.8(3) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C2 C1 C6 C5 -2.3(5) . . . . ?
N1 C1 C6 C5 176.4(3) . . . . ?
C2 C1 C6 C7 178.2(3) . . . . ?
N1 C1 C6 C7 -3.1(5) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C4 C5 C6 C7 180.0(3) . . . . ?
C1 C6 C7 C12 1.0(5) . . . . ?
C5 C6 C7 C12 -178.4(3) . . . . ?
C1 C6 C7 C8 -176.1(3) . . . . ?
C5 C6 C7 C8 4.4(5) . . . . ?
C12 C7 C8 C9 0.6(5) . . . . ?
C6 C7 C8 C9 177.8(3) . . . . ?
C7 C8 C9 C10 -1.8(6) . . . . ?
C8 C9 C10 C11 1.9(6) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C8 C7 C12 C13 179.7(3) . . . . ?
C6 C7 C12 C13 2.5(5) . . . . ?
C8 C7 C12 C11 0.5(5) . . . . ?
C6 C7 C12 C11 -176.7(3) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
C10 C11 C12 C13 -179.6(3) . . . . ?
C15 N1 C13 N2 0.0(4) . . . . ?
C1 N1 C13 N2 -178.8(3) . . . . ?
C15 N1 C13 C12 -179.4(3) . . . . ?
C1 N1 C13 C12 1.8(5) . . . . ?
C14 N2 C13 N1 -0.5(4) . . . . ?
C14 N2 C13 C12 178.9(4) . . . . ?
C7 C12 C13 N1 -3.9(5) . . . . ?
C11 C12 C13 N1 175.4(3) . . . . ?
C7 C12 C13 N2 176.8(3) . . . . ?
C11 C12 C13 N2 -4.0(6) . . . . ?
C13 N2 C14 C15 0.8(4) . . . . ?
N2 C14 C15 N1 -0.8(4) . . . . ?
C13 N1 C15 C14 0.5(4) . . . . ?
C1 N1 C15 C14 179.2(3) . . . . ?
C30 N4 C16 C17 0.0(5) . . . . ?
C28 N4 C16 C17 -178.5(3) . . . . ?
C30 N4 C16 C21 -179.5(3) . . . . ?
C28 N4 C16 C21 1.9(5) . . . . ?
C21 C16 C17 C18 -0.5(5) . . . . ?
N4 C16 C17 C18 179.9(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C17 C16 C21 C20 0.8(5) . . . . ?
N4 C16 C21 C20 -179.6(3) . . . . ?
C17 C16 C21 C22 179.9(3) . . . . ?
N4 C16 C21 C22 -0.5(5) . . . . ?
C19 C20 C21 C16 -1.0(5) . . . . ?
C19 C20 C21 C22 180.0(3) . . . . ?
C16 C21 C22 C27 -0.8(5) . . . . ?
C20 C21 C22 C27 178.2(3) . . . . ?
C16 C21 C22 C23 179.8(3) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
C27 C22 C23 C24 -0.5(5) . . . . ?
C21 C22 C23 C24 178.9(3) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C22 0.3(5) . . . . ?
C25 C26 C27 C28 -179.6(3) . . . . ?
C23 C22 C27 C26 0.4(5) . . . . ?
C21 C22 C27 C26 -179.0(3) . . . . ?
C23 C22 C27 C28 -179.7(3) . . . . ?
C21 C22 C27 C28 0.9(5) . . . . ?
C29 N3 C28 N4 0.1(4) . . . . ?
C29 N3 C28 C27 -179.3(3) . . . . ?
C30 N4 C28 N3 -0.2(4) . . . . ?
C16 N4 C28 N3 178.7(3) . . . . ?
C30 N4 C28 C27 179.3(3) . . . . ?
C16 N4 C28 C27 -1.9(5) . . . . ?
C26 C27 C28 N3 -0.4(5) . . . . ?
C22 C27 C28 N3 179.8(3) . . . . ?
C26 C27 C28 N4 -179.7(3) . . . . ?
C22 C27 C28 N4 0.4(5) . . . . ?
C28 N3 C29 C30 0.0(4) . . . . ?
N3 C29 C30 N4 -0.1(4) . . . . ?
C28 N4 C30 C29 0.2(4) . . . . ?
C16 N4 C30 C29 -178.6(3) . . . . ?
C43 N6 C31 C32 -178.4(3) . . . . ?
C45 N6 C31 C32 2.0(6) . . . . ?
C43 N6 C31 C36 2.1(5) . . . . ?
C45 N6 C31 C36 -177.5(3) . . . . ?
C36 C31 C32 C33 0.6(5) . . . . ?
N6 C31 C32 C33 -178.9(3) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 C31 0.8(5) . . . . ?
C34 C35 C36 C37 -179.0(3) . . . . ?
C32 C31 C36 C35 -0.8(5) . . . . ?
N6 C31 C36 C35 178.7(3) . . . . ?
C32 C31 C36 C37 179.0(3) . . . . ?
N6 C31 C36 C37 -1.5(5) . . . . ?
C35 C36 C37 C42 -179.8(3) . . . . ?
C31 C36 C37 C42 0.4(5) . . . . ?
C35 C36 C37 C38 0.2(5) . . . . ?
C31 C36 C37 C38 -179.5(3) . . . . ?
C42 C37 C38 C39 0.1(5) . . . . ?
C36 C37 C38 C39 -180.0(3) . . . . ?
C37 C38 C39 C40 -0.5(5) . . . . ?
C38 C39 C40 C41 0.7(5) . . . . ?
C39 C40 C41 C42 -0.5(5) . . . . ?
C38 C37 C42 C41 0.2(5) . . . . ?
C36 C37 C42 C41 -179.8(3) . . . . ?
C38 C37 C42 C43 -179.9(3) . . . . ?
C36 C37 C42 C43 0.2(5) . . . . ?
C40 C41 C42 C37 0.0(5) . . . . ?
C40 C41 C42 C43 -180.0(3) . . . . ?
C44 N5 C43 N6 0.8(4) . . . . ?
C44 N5 C43 C42 -178.3(3) . . . . ?
C45 N6 C43 N5 -1.0(4) . . . . ?
C31 N6 C43 N5 179.3(3) . . . . ?
C45 N6 C43 C42 178.1(3) . . . . ?
C31 N6 C43 C42 -1.6(5) . . . . ?
C37 C42 C43 N5 179.4(3) . . . . ?
C41 C42 C43 N5 -0.7(5) . . . . ?
C37 C42 C43 N6 0.4(5) . . . . ?
C41 C42 C43 N6 -179.7(3) . . . . ?
C43 N5 C44 C45 -0.3(4) . . . . ?
N5 C44 C45 N6 -0.3(4) . . . . ?
C43 N6 C45 C44 0.8(4) . . . . ?
C31 N6 C45 C44 -179.5(3) . . . . ?
C58 N8 C46 C47 -176.5(3) . . . . ?
C60 N8 C46 C47 1.8(5) . . . . ?
C58 N8 C46 C51 2.2(5) . . . . ?
C60 N8 C46 C51 -179.5(3) . . . . ?
N8 C46 C47 C48 178.5(3) . . . . ?
C51 C46 C47 C48 -0.2(5) . . . . ?
C46 C47 C48 C49 1.0(6) . . . . ?
C47 C48 C49 C50 -1.0(6) . . . . ?
C48 C49 C50 C51 0.1(6) . . . . ?
C49 C50 C51 C46 0.7(5) . . . . ?
C49 C50 C51 C52 -178.3(3) . . . . ?
C47 C46 C51 C50 -0.7(5) . . . . ?
N8 C46 C51 C50 -179.4(3) . . . . ?
C47 C46 C51 C52 178.3(3) . . . . ?
N8 C46 C51 C52 -0.4(5) . . . . ?
C50 C51 C52 C53 -1.6(5) . . . . ?
C46 C51 C52 C53 179.5(3) . . . . ?
C50 C51 C52 C57 176.9(3) . . . . ?
C46 C51 C52 C57 -2.0(5) . . . . ?
C57 C52 C53 C54 -1.4(5) . . . . ?
C51 C52 C53 C54 177.0(3) . . . . ?
C52 C53 C54 C55 1.2(6) . . . . ?
C53 C54 C55 C56 -0.5(6) . . . . ?
C54 C55 C56 C57 0.2(5) . . . . ?
C55 C56 C57 C52 -0.5(5) . . . . ?
C55 C56 C57 C58 179.4(3) . . . . ?
C53 C52 C57 C56 1.1(5) . . . . ?
C51 C52 C57 C56 -177.4(3) . . . . ?
C53 C52 C57 C58 -178.8(3) . . . . ?
C51 C52 C57 C58 2.7(4) . . . . ?
C59 N7 C58 N8 0.1(4) . . . . ?
C59 N7 C58 C57 -179.8(3) . . . . ?
C60 N8 C58 N7 0.0(4) . . . . ?
C46 N8 C58 N7 178.7(3) . . . . ?
C60 N8 C58 C57 179.8(3) . . . . ?
C46 N8 C58 C57 -1.5(5) . . . . ?
C56 C57 C58 N7 -1.1(5) . . . . ?
C52 C57 C58 N7 178.8(3) . . . . ?
C56 C57 C58 N8 179.1(3) . . . . ?
C52 C57 C58 N8 -1.0(5) . . . . ?
C58 N7 C59 C60 -0.1(4) . . . . ?
N7 C59 C60 N8 0.1(4) . . . . ?
C58 N8 C60 C59 -0.1(4) . . . . ?
C46 N8 C60 C59 -178.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        22.49
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.040