# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Jie Zhang'
_publ_contact_author_email       ZHANGJIE@FJIRSM.AC.CN

_publ_section_title              
;
Novel 2D chiral self-catenated coordination
polymer constructed by triple- and double-helical chains
;
loop_
_publ_author_name
'Jie Zhang'
'Zhan-Feng Ju'
'Jian-Ke Sun'
'Qing-Xia Yao'

data_1
_database_code_depnum_ccdc_archive 'CCDC 751465'
#TrackingRef 'SJK-revised.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H21 N5 O8 Zn'
_chemical_formula_sum            'C27 H21 N5 O8 Zn'

_chemical_formula_weight         608.86

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'
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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   33.99(2)
_cell_length_b                   7.985(4)
_cell_length_c                   23.009(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.764(6)
_cell_angle_gamma                90.00
_cell_volume                     5192(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6938
_cell_measurement_theta_min      2.1302
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.3400
_exptl_crystal_size_mid          0.3300
_exptl_crystal_size_min          0.3100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8582
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <1
_diffrn_reflns_number            19490
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5759
_reflns_number_gt                5174
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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^)+(0.0916P)^2^+10.6043P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5759
_refine_ls_number_parameters     367
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   1.036
_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
Zn1 Zn 0.132048(11) 0.69236(4) 0.244179(17) 0.03538(13) Uani 1 1 d . . .
O1 O 0.16062(9) 0.5114(3) 0.22346(13) 0.0477(5) Uani 1 1 d . . .
O2 O 0.09130(10) 0.4980(3) 0.12192(15) 0.0612(7) Uani 1 1 d . . .
O3 O 0.19425(11) -0.2297(4) 0.16873(17) 0.0717(8) Uani 1 1 d . . .
O4 O 0.15411(10) -0.1642(4) 0.06032(17) 0.0692(8) Uani 1 1 d . . .
O5 O 0.27459(12) 0.1080(3) 0.01171(18) 0.0744(9) Uani 1 1 d . . .
O6 O 0.32833(10) -0.0665(4) 0.03425(17) 0.0689(8) Uani 1 1 d . . .
O7 O 0.31746(8) -0.6458(3) 0.19827(13) 0.0487(5) Uani 1 1 d . . .
O8 O 0.36194(12) -0.5589(3) 0.1622(2) 0.0791(10) Uani 1 1 d . . .
N1 N 0.09859(9) 0.5593(3) 0.28190(14) 0.0415(5) Uani 1 1 d . . .
N2 N -0.07895(9) -0.1587(3) 0.33130(13) 0.0387(5) Uani 1 1 d . . .
N3 N 0.21995(10) 0.0594(3) 0.05719(14) 0.0423(6) Uani 1 1 d . . .
N4 N 0.19094(10) -0.2007(3) 0.11474(16) 0.0456(6) Uani 1 1 d . . .
N5 N 0.29599(10) -0.0223(3) 0.03832(13) 0.0404(5) Uani 1 1 d . . .
C1 C 0.09408(13) 0.3936(4) 0.27254(18) 0.0481(7) Uani 1 1 d . . .
H1 H 0.1050 0.3423 0.2467 0.058 Uiso 1 1 calc R . .
C2 C 0.08241(15) 0.6277(5) 0.3175(2) 0.0578(9) Uani 1 1 d . . .
H2 H 0.0846 0.7457 0.3240 0.069 Uiso 1 1 calc R . .
C3 C 0.07441(16) 0.2942(5) 0.2985(2) 0.0603(10) Uani 1 1 d . A .
H3 H 0.0710 0.1774 0.2892 0.072 Uiso 1 1 calc R . .
C4 C 0.06269(17) 0.5350(6) 0.3450(2) 0.0707(12) Uani 1 1 d . A .
H4 H 0.0510 0.5892 0.3693 0.085 Uiso 1 1 calc R . .
C5 C 0.05971(17) 0.3624(6) 0.3377(2) 0.0695(12) Uani 1 1 d . . .
C6 C 0.0521(3) 0.2281(9) 0.3790(3) 0.0438(13) Uiso 0.50 1 d P A 1
C7 C 0.0404(2) 0.3109(7) 0.4280(3) 0.0438(13) Uiso 0.50 1 d PD A 1
C6' C 0.0287(4) 0.2895(12) 0.3601(5) 0.071(2) Uiso 0.50 1 d P A 2
C7' C 0.0625(4) 0.2193(13) 0.4284(6) 0.079(3) Uiso 0.50 1 d P A 2
C8 C 0.03743(17) 0.1687(6) 0.4709(2) 0.0699(11) Uiso 1 1 d D . .
C9 C -0.00400(14) 0.0512(5) 0.42339(17) 0.0551(9) Uani 1 1 d . A .
C10 C 0.00327(13) -0.1095(6) 0.4106(2) 0.0623(10) Uani 1 1 d . . .
H10 H 0.0346 -0.1521 0.4336 0.075 Uiso 1 1 calc R A .
C11 C -0.05070(14) 0.1021(4) 0.39055(19) 0.0541(8) Uani 1 1 d . . .
H11 H -0.0578 0.2104 0.3994 0.065 Uiso 1 1 calc R A .
C12 C -0.03421(13) -0.2093(4) 0.3649(2) 0.0538(8) Uani 1 1 d . A .
H12 H -0.0280 -0.3199 0.3568 0.065 Uiso 1 1 calc R . .
C13 C -0.08650(12) -0.0040(4) 0.34544(17) 0.0463(7) Uani 1 1 d . A .
H13 H -0.1182 0.0340 0.3231 0.056 Uiso 1 1 calc R . .
C14 C 0.13341(12) 0.4614(3) 0.16027(18) 0.0423(7) Uani 1 1 d . . .
C15 C 0.15579(11) 0.3489(3) 0.13397(16) 0.0377(6) Uani 1 1 d . . .
C16 C 0.19840(11) 0.2701(4) 0.17979(16) 0.0399(6) Uani 1 1 d . . .
H16 H 0.2137 0.2867 0.2287 0.048 Uiso 1 1 calc R . .
C17 C 0.13393(12) 0.3264(4) 0.06256(17) 0.0464(7) Uani 1 1 d . . .
H17 H 0.1044 0.3790 0.0306 0.056 Uiso 1 1 calc R . .
C18 C 0.21929(11) 0.1672(4) 0.15581(16) 0.0398(6) Uani 1 1 d . . .
H18 H 0.2481 0.1107 0.1879 0.048 Uiso 1 1 calc R . .
C19 C 0.15488(12) 0.2279(4) 0.03787(17) 0.0470(7) Uani 1 1 d . . .
H19 H 0.1402 0.2143 -0.0110 0.056 Uiso 1 1 calc R . .
C20 C 0.19773(11) 0.1481(3) 0.08479(15) 0.0373(6) Uani 1 1 d . . .
C21 C 0.24378(10) -0.0872(3) 0.08070(13) 0.0331(5) Uani 1 1 d . . .
C22 C 0.28114(10) -0.1317(3) 0.07309(13) 0.0341(5) Uani 1 1 d . . .
C23 C 0.23363(10) -0.2134(3) 0.11393(15) 0.0349(6) Uani 1 1 d . . .
C24 C 0.30620(11) -0.2799(3) 0.09889(15) 0.0372(6) Uani 1 1 d . . .
H24 H 0.3305 -0.3043 0.0916 0.045 Uiso 1 1 calc R . .
C25 C 0.25928(11) -0.3588(3) 0.14123(14) 0.0379(6) Uani 1 1 d . . .
H25 H 0.2513 -0.4362 0.1645 0.046 Uiso 1 1 calc R . .
C26 C 0.29676(11) -0.3925(3) 0.13480(15) 0.0373(6) Uani 1 1 d . . .
C27 C 0.32782(12) -0.5442(4) 0.16612(17) 0.0442(7) Uani 1 1 d . . .
H5 H 0.2299(15) 0.134(5) 0.036(2) 0.059(11) Uiso 1 1 d . . .

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
Zn1 0.0368(2) 0.02631(19) 0.0461(2) -0.00460(11) 0.02499(17) -0.00260(11)
O1 0.0609(15) 0.0337(10) 0.0639(14) -0.0110(9) 0.0444(12) -0.0042(9)
O2 0.0520(16) 0.0547(14) 0.0822(17) -0.0101(13) 0.0405(14) 0.0120(11)
O3 0.0650(19) 0.091(2) 0.085(2) 0.0262(17) 0.0575(17) 0.0081(15)
O4 0.0401(15) 0.0728(18) 0.0824(19) 0.0095(15) 0.0264(14) 0.0097(12)
O5 0.105(2) 0.0496(14) 0.118(2) 0.0442(15) 0.093(2) 0.0388(15)
O6 0.0723(18) 0.0692(17) 0.099(2) 0.0381(15) 0.0684(17) 0.0306(14)
O7 0.0440(13) 0.0351(10) 0.0607(13) 0.0170(10) 0.0252(11) 0.0068(9)
O8 0.088(2) 0.0545(15) 0.128(3) 0.0447(17) 0.081(2) 0.0401(15)
N1 0.0457(15) 0.0341(12) 0.0510(14) 0.0008(10) 0.0308(12) -0.0038(10)
N2 0.0368(14) 0.0319(11) 0.0472(13) 0.0037(10) 0.0232(11) -0.0008(9)
N3 0.0574(17) 0.0367(12) 0.0494(13) 0.0140(10) 0.0400(13) 0.0191(11)
N4 0.0412(16) 0.0353(13) 0.0639(17) 0.0051(11) 0.0314(14) 0.0006(10)
N5 0.0490(15) 0.0365(12) 0.0442(12) 0.0082(10) 0.0313(12) 0.0090(10)
C1 0.060(2) 0.0360(15) 0.0547(17) -0.0021(13) 0.0354(16) -0.0068(14)
C2 0.071(3) 0.0466(18) 0.080(2) -0.0100(17) 0.057(2) -0.0112(17)
C3 0.083(3) 0.0443(18) 0.059(2) -0.0033(15) 0.042(2) -0.0212(17)
C4 0.087(3) 0.073(3) 0.088(3) -0.022(2) 0.070(3) -0.027(2)
C5 0.086(3) 0.073(3) 0.062(2) -0.0172(19) 0.050(2) -0.043(2)
C9 0.060(2) 0.062(2) 0.0415(15) 0.0042(14) 0.0276(16) -0.0223(17)
C10 0.040(2) 0.073(3) 0.065(2) 0.0094(19) 0.0238(17) -0.0031(17)
C11 0.066(2) 0.0404(16) 0.0540(18) -0.0037(14) 0.0321(17) -0.0104(15)
C12 0.0416(19) 0.0475(18) 0.066(2) 0.0043(15) 0.0256(16) 0.0051(14)
C13 0.0470(18) 0.0383(15) 0.0524(17) -0.0007(13) 0.0268(15) 0.0003(13)
C14 0.0513(19) 0.0257(12) 0.0656(18) -0.0036(12) 0.0421(16) -0.0034(12)
C15 0.0441(17) 0.0275(12) 0.0525(16) -0.0003(11) 0.0336(14) -0.0003(11)
C16 0.0438(17) 0.0378(14) 0.0426(14) -0.0029(12) 0.0268(13) -0.0003(12)
C17 0.0478(19) 0.0445(16) 0.0487(16) 0.0088(13) 0.0279(15) 0.0188(13)
C18 0.0392(16) 0.0377(14) 0.0443(15) 0.0036(11) 0.0243(13) 0.0067(11)
C19 0.0531(19) 0.0499(17) 0.0406(15) 0.0099(13) 0.0276(14) 0.0211(15)
C20 0.0484(17) 0.0273(12) 0.0475(15) 0.0073(11) 0.0337(14) 0.0088(11)
C21 0.0384(15) 0.0297(12) 0.0318(12) 0.0023(9) 0.0199(11) 0.0065(10)
C22 0.0415(15) 0.0289(12) 0.0336(12) 0.0036(10) 0.0220(11) 0.0055(11)
C23 0.0333(15) 0.0322(12) 0.0395(13) 0.0028(10) 0.0205(12) 0.0034(10)
C24 0.0399(16) 0.0339(13) 0.0387(13) 0.0046(11) 0.0224(12) 0.0099(11)
C25 0.0436(16) 0.0296(12) 0.0378(13) 0.0041(10) 0.0209(12) -0.0005(11)
C26 0.0405(16) 0.0285(12) 0.0395(13) 0.0037(10) 0.0201(12) 0.0070(11)
C27 0.0462(18) 0.0303(13) 0.0537(17) 0.0096(12) 0.0264(14) 0.0078(12)

_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
Zn1 O1 1.942(2) . ?
Zn1 O7 1.960(2) 4_565 ?
Zn1 N2 2.050(3) 2_565 ?
Zn1 N1 2.067(3) . ?
O1 C14 1.278(4) . ?
O2 C14 1.228(4) . ?
O3 N4 1.206(4) . ?
O4 N4 1.216(4) . ?
O5 N5 1.222(3) . ?
O6 N5 1.207(3) . ?
O7 C27 1.273(4) . ?
O7 Zn1 1.960(2) 4_535 ?
O8 C27 1.218(4) . ?
N1 C2 1.331(4) . ?
N1 C1 1.336(4) . ?
N2 C12 1.329(5) . ?
N2 C13 1.338(4) . ?
N2 Zn1 2.050(3) 2_545 ?
N3 C21 1.353(3) . ?
N3 C20 1.417(3) . ?
N3 H5 0.94(4) . ?
N4 C23 1.465(4) . ?
N5 C22 1.452(4) . ?
C1 C3 1.370(5) . ?
C1 H1 0.9500 . ?
C2 C4 1.368(5) . ?
C2 H2 0.9500 . ?
C3 C5 1.363(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9500 . ?
C5 C6' 1.523(11) . ?
C5 C6 1.547(7) . ?
C6 C7 1.537(9) . ?
C7 C8 1.545(6) . ?
C6' C7' 1.448(15) . ?
C7' C8 1.664(12) . ?
C8 C9 1.532(6) . ?
C9 C10 1.370(6) . ?
C9 C11 1.386(6) . ?
C10 C12 1.369(5) . ?
C10 H10 0.9500 . ?
C11 C13 1.368(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.505(4) . ?
C15 C16 1.381(4) . ?
C15 C17 1.388(5) . ?
C16 C18 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C19 1.378(4) . ?
C17 H17 0.9500 . ?
C18 C20 1.378(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(4) . ?
C19 H19 0.9500 . ?
C21 C23 1.419(4) . ?
C21 C22 1.420(4) . ?
C22 C24 1.384(4) . ?
C23 C25 1.376(4) . ?
C24 C26 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.502(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
O1 Zn1 O7 106.66(11) . 4_565 ?
O1 Zn1 N2 123.26(11) . 2_565 ?
O7 Zn1 N2 102.57(11) 4_565 2_565 ?
O1 Zn1 N1 100.81(10) . . ?
O7 Zn1 N1 122.32(11) 4_565 . ?
N2 Zn1 N1 102.89(11) 2_565 . ?
C14 O1 Zn1 111.5(2) . . ?
C27 O7 Zn1 113.1(2) . 4_535 ?
C2 N1 C1 117.2(3) . . ?
C2 N1 Zn1 124.0(2) . . ?
C1 N1 Zn1 118.8(2) . . ?
C12 N2 C13 116.9(3) . . ?
C12 N2 Zn1 120.0(2) . 2_545 ?
C13 N2 Zn1 123.0(2) . 2_545 ?
C21 N3 C20 127.1(2) . . ?
C21 N3 H5 116(3) . . ?
C20 N3 H5 110(3) . . ?
O3 N4 O4 124.1(3) . . ?
O3 N4 C23 118.3(3) . . ?
O4 N4 C23 117.6(3) . . ?
O6 N5 O5 121.6(3) . . ?
O6 N5 C22 118.5(2) . . ?
O5 N5 C22 119.8(2) . . ?
N1 C1 C3 122.9(3) . . ?
N1 C1 H1 118.5 . . ?
C3 C1 H1 118.5 . . ?
N1 C2 C4 122.6(3) . . ?
N1 C2 H2 118.7 . . ?
C4 C2 H2 118.7 . . ?
C5 C3 C1 120.3(3) . . ?
C5 C3 H3 119.9 . . ?
C1 C3 H3 119.9 . . ?
C2 C4 C5 120.2(4) . . ?
C2 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C3 C5 C4 116.7(3) . . ?
C3 C5 C6' 130.4(5) . . ?
C4 C5 C6' 110.9(5) . . ?
C3 C5 C6 112.2(4) . . ?
C4 C5 C6 129.8(4) . . ?
C6' C5 C6 31.0(4) . . ?
C7 C6 C5 110.6(5) . . ?
C6 C7 C8 106.7(5) . . ?
C7' C6' C5 103.6(8) . . ?
C6' C7' C8 112.0(8) . . ?
C9 C8 C7 110.8(4) . . ?
C9 C8 C7' 107.3(5) . . ?
C7 C8 C7' 37.8(4) . . ?
C10 C9 C11 116.5(3) . . ?
C10 C9 C8 121.5(4) . . ?
C11 C9 C8 122.0(4) . . ?
C12 C10 C9 120.6(4) . . ?
C12 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C13 C11 C9 119.9(3) . . ?
C13 C11 H11 120.0 . . ?
C9 C11 H11 120.0 . . ?
N2 C12 C10 123.0(3) . . ?
N2 C12 H12 118.5 . . ?
C10 C12 H12 118.5 . . ?
N2 C13 C11 123.1(3) . . ?
N2 C13 H13 118.5 . . ?
C11 C13 H13 118.5 . . ?
O2 C14 O1 124.1(3) . . ?
O2 C14 C15 120.1(3) . . ?
O1 C14 C15 115.9(3) . . ?
C16 C15 C17 119.3(3) . . ?
C16 C15 C14 121.0(3) . . ?
C17 C15 C14 119.7(3) . . ?
C15 C16 C18 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C18 C16 H16 119.4 . . ?
C19 C17 C15 120.2(3) . . ?
C19 C17 H17 119.9 . . ?
C15 C17 H17 119.9 . . ?
C20 C18 C16 119.1(3) . . ?
C20 C18 H18 120.5 . . ?
C16 C18 H18 120.5 . . ?
C17 C19 C20 119.9(3) . . ?
C17 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C18 C20 C19 120.4(3) . . ?
C18 C20 N3 121.5(3) . . ?
C19 C20 N3 118.0(3) . . ?
N3 C21 C23 124.0(3) . . ?
N3 C21 C22 123.0(2) . . ?
C23 C21 C22 113.0(2) . . ?
C24 C22 C21 122.7(3) . . ?
C24 C22 N5 115.5(2) . . ?
C21 C22 N5 121.7(2) . . ?
C25 C23 C21 124.3(3) . . ?
C25 C23 N4 115.7(2) . . ?
C21 C23 N4 119.8(2) . . ?
C26 C24 C22 121.6(3) . . ?
C26 C24 H24 119.2 . . ?
C22 C24 H24 119.2 . . ?
C23 C25 C26 120.1(3) . . ?
C23 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C26 C25 118.2(3) . . ?
C24 C26 C27 118.6(3) . . ?
C25 C26 C27 123.2(3) . . ?
O8 C27 O7 124.3(3) . . ?
O8 C27 C26 119.2(3) . . ?
O7 C27 C26 116.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.081