# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2004

data_global
_publ_contact_author_email       avelino.martin@uah.es
_publ_contact_author_name        'Avelino Martin Alonso'
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_coden_Cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_requested_category         FO
loop_
_publ_author_name
'I. Iriepa'
'F.J. Villasante'
'E. Galvez'
'J. Bellanato'
'A. Martin'
'P. Gomez-Sal'

data_iic2
_database_code_CSD               207611

_audit_creation_date             2000-03-10T11:19:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_conform_dict_location     
ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C17 H22 N4 O2'
_chemical_formula_structural     'C17 N4 O2 H22'
_chemical_formula_sum            'C17 H22 N4 O2'
_chemical_formula_weight         314.38
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   13.644(3)
_cell_length_b                   14.574(5)
_cell_length_c                   17.816(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.640(12)
_cell_angle_gamma                90
_cell_volume                     3394.3(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      6
_cell_measurement_theta_max      13
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.084

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_orient_matrix_type       
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.4211E-2
_diffrn_orient_matrix_UB_12      -0.40253E-1
_diffrn_orient_matrix_UB_13      -0.44403E-1
_diffrn_orient_matrix_UB_21      0.59624E-1
_diffrn_orient_matrix_UB_22      0.36487E-1
_diffrn_orient_matrix_UB_23      -0.5616E-2
_diffrn_orient_matrix_UB_31      0.48012E-1
_diffrn_orient_matrix_UB_32      -0.04175
_diffrn_orient_matrix_UB_33      0.37916E-1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega-theta scans'
_diffrn_standards_number         2
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        0
_diffrn_standards_decay_corr_max 1.025
_diffrn_standards_decay_corr_min 0.965
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 1 2
6 1 -5

_diffrn_reflns_number            6212
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.1273
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             5948
_reflns_number_gt                2376
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 w=1/[\s^2^(Fo^2^)+(0.1641P)^2^+0.0000P] 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_number_reflns         5948
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.227
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.3129
_refine_ls_wR_factor_gt          0.2287
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.1394(5) 0.7450(3) 0.7030(3) 0.0894(18) Uani 1 1 d . . .
O2 O 0.1215(4) 0.5922(3) 0.6780(3) 0.0720(15) Uani 1 1 d . . .
N1 N 0.2662(4) 0.7513(3) 0.5187(3) 0.0551(14) Uani 1 1 d . . .
N2 N 0.2147(4) 0.8411(3) 0.6015(3) 0.0518(14) Uani 1 1 d . . .
H1 H 0.1967 0.8474 0.6329 0.069 Uiso 1 1 d R . .
N3 N 0.1863(4) 0.6785(3) 0.6028(3) 0.0504(14) Uani 1 1 d . . .
H2 H 0.1876 0.6196 0.5774 0.064 Uiso 1 1 d R . .
N4 N -0.0955(5) 0.4753(5) 0.7719(4) 0.0764(19) Uani 1 1 d . . .
C1 C 0.2612(5) 0.9005(4) 0.5598(4) 0.0525(16) Uani 1 1 d . . .
C2 C 0.2807(5) 0.9928(5) 0.5635(5) 0.0651(19) Uani 1 1 d . . .
H3 H 0.2633 1.0303 0.6022 0.08 Uiso 1 1 d R . .
C3 C 0.3308(6) 1.0275(5) 0.5124(5) 0.079(2) Uani 1 1 d . . .
H4 H 0.3433 1.0922 0.5127 0.08 Uiso 1 1 d R . .
C4 C 0.3599(6) 0.9701(5) 0.4600(5) 0.078(2) Uani 1 1 d . . .
H5 H 0.393 0.9972 0.4246 0.08 Uiso 1 1 d R . .
C5 C 0.3420(6) 0.8792(5) 0.4570(4) 0.071(2) Uani 1 1 d . . .
H6 H 0.3649 0.8402 0.4221 0.08 Uiso 1 1 d R . .
C6 C 0.2911(5) 0.8427(4) 0.5085(4) 0.0498(16) Uani 1 1 d . . .
C7 C 0.2213(5) 0.7557(4) 0.5748(4) 0.0477(16) Uani 1 1 d . . .
C8 C 0.1484(6) 0.6782(5) 0.6646(4) 0.0642(19) Uani 1 1 d . . .
C9 C 0.0747(5) 0.5819(5) 0.7430(4) 0.0591(19) Uani 1 1 d . . .
H7 H 0.1121 0.6169 0.7878 0.08 Uiso 1 1 d R . .
C10 C 0.0853(6) 0.4827(5) 0.7663(5) 0.080(2) Uani 1 1 d . . .
H8 H 0.0644 0.4504 0.7173 0.08 Uiso 1 1 d R . .
H9 H 0.1548 0.4656 0.7924 0.08 Uiso 1 1 d R . .
C11 C 0.0123(5) 0.4508(5) 0.8132(4) 0.066(2) Uani 1 1 d . . .
H10 H 0.0165 0.3853 0.8175 0.08 Uiso 1 1 d R . .
C12 C 0.0387(6) 0.4886(6) 0.8934(4) 0.081(2) Uani 1 1 d . . .
H11 H -0.0023 0.4576 0.9212 0.08 Uiso 1 1 d R . .
H12 H 0.1093 0.4753 0.9198 0.08 Uiso 1 1 d R . .
C13 C 0.0212(6) 0.5902(6) 0.8982(4) 0.082(2) Uani 1 1 d . . .
H13 H 0.0209 0.6056 0.9505 0.08 Uiso 1 1 d R . .
H14 H 0.0774 0.622 0.8876 0.08 Uiso 1 1 d R . .
C14 C -0.0798(7) 0.6193(6) 0.8429(5) 0.088(3) Uani 1 1 d . . .
H15 H -0.0756 0.6842 0.8356 0.08 Uiso 1 1 d R . .
H16 H -0.1349 0.6084 0.8654 0.08 Uiso 1 1 d R . .
C15 C -0.1018(6) 0.5740(6) 0.7640(5) 0.083(2) Uani 1 1 d . . .
H17 H -0.1718 0.5884 0.7367 0.08 Uiso 1 1 d R . .
C16 C -0.0333(6) 0.6103(6) 0.7135(4) 0.079(2) Uani 1 1 d . . .
H18 H -0.0359 0.6761 0.7136 0.08 Uiso 1 1 d R . .
H19 H -0.0604 0.59 0.6602 0.08 Uiso 1 1 d R . .
C17 C -0.1396(8) 0.4288(7) 0.7011(5) 0.119(4) Uani 1 1 d . . .
H20 H -0.1313 0.3642 0.7107 0.08 Uiso 1 1 d R . .
H21 H -0.106 0.4463 0.6627 0.08 Uiso 1 1 d R . .
H22 H -0.2113 0.4432 0.6819 0.08 Uiso 1 1 d R . .
O3 O 0.4323(4) 0.5027(3) 0.4043(3) 0.0679(14) Uani 1 1 d . . .
O4 O 0.4420(3) 0.6575(3) 0.4159(2) 0.0559(12) Uani 1 1 d . . .
N5 N 0.2110(4) 0.5208(3) 0.5201(3) 0.0496(13) Uani 1 1 d . . .
N6 N 0.2909(4) 0.4232(3) 0.4619(3) 0.0508(13) Uani 1 1 d . . .
H23 H 0.3368 0.402 0.4386 0.08 Uiso 1 1 d R . .
N7 N 0.3414(4) 0.5822(3) 0.4734(3) 0.0499(13) Uani 1 1 d . . .
H24 H 0.3195 0.6428 0.49 0.154 Uiso 1 1 d R . .
N8 N 0.5316(4) 0.7687(4) 0.2270(3) 0.0541(14) Uani 1 1 d . . .
C18 C 0.2145(5) 0.3724(4) 0.4806(3) 0.0458(15) Uani 1 1 d . . .
C19 C 0.1849(5) 0.2817(5) 0.4673(4) 0.0594(18) Uani 1 1 d . . .
H25 H 0.2212 0.24 0.4433 0.08 Uiso 1 1 d R . .
C20 C 0.1023(6) 0.2550(5) 0.4920(4) 0.067(2) Uani 1 1 d . . .
H26 H 0.078 0.1931 0.483 0.08 Uiso 1 1 d R . .
C21 C 0.0520(6) 0.3177(5) 0.5289(4) 0.069(2) Uani 1 1 d . . .
H27 H -0.0035 0.2954 0.5469 0.08 Uiso 1 1 d R . .
C22 C 0.0813(5) 0.4076(5) 0.5409(4) 0.0556(17) Uani 1 1 d . . .
H28 H 0.044 0.4499 0.5636 0.08 Uiso 1 1 d R . .
C23 C 0.1655(5) 0.4352(4) 0.5175(3) 0.0470(15) Uani 1 1 d . . .
C24 C 0.2830(5) 0.5090(4) 0.4853(3) 0.0442(15) Uani 1 1 d . . .
C25 C 0.4087(5) 0.5739(5) 0.4286(4) 0.0543(17) Uani 1 1 d . . .
C26 C 0.5004(5) 0.6586(4) 0.3584(3) 0.0500(16) Uani 1 1 d . . .
H29 H 0.5456 0.6068 0.3661 0.08 Uiso 1 1 d R . .
C27 C 0.5626(5) 0.7453(4) 0.3713(4) 0.0569(18) Uani 1 1 d . . .
H30 H 0.6161 0.74 0.4199 0.08 Uiso 1 1 d R . .
H31 H 0.5186 0.7949 0.3764 0.08 Uiso 1 1 d R . .
C28 C 0.6119(5) 0.7649(5) 0.3037(4) 0.0584(18) Uani 1 1 d . . .
H32 H 0.6417 0.825 0.3131 0.08 Uiso 1 1 d R . .
C29 C 0.6911(5) 0.6991(6) 0.2960(5) 0.076(2) Uani 1 1 d . . .
H33 H 0.7434 0.6949 0.3454 0.08 Uiso 1 1 d R . .
H34 H 0.722 0.7228 0.258 0.08 Uiso 1 1 d R . .
C30 C 0.6519(7) 0.6041(6) 0.2682(5) 0.087(3) Uani 1 1 d . . .
H35 H 0.702 0.5695 0.2517 0.08 Uiso 1 1 d R . .
H36 H 0.6395 0.5731 0.3121 0.08 Uiso 1 1 d R . .
C31 C 0.5539(7) 0.6087(5) 0.2020(5) 0.078(2) Uani 1 1 d . . .
H37 H 0.57 0.6219 0.1541 0.08 Uiso 1 1 d R . .
H38 H 0.5209 0.5499 0.1963 0.08 Uiso 1 1 d R . .
C32 C 0.4787(5) 0.6801(5) 0.2129(4) 0.0559(18) Uani 1 1 d . . .
H39 H 0.4252 0.6851 0.1643 0.08 Uiso 1 1 d R . .
C33 C 0.4278(5) 0.6547(5) 0.2769(4) 0.0585(18) Uani 1 1 d . . .
H40 H 0.3978 0.5947 0.2673 0.08 Uiso 1 1 d R . .
H41 H 0.3737 0.698 0.2739 0.08 Uiso 1 1 d R . .
C34 C 0.4631(6) 0.8469(5) 0.2177(5) 0.080(2) Uani 1 1 d . . .
H42 H 0.5039 0.9016 0.2275 0.08 Uiso 1 1 d R . .
H43 H 0.4169 0.8489 0.1655 0.08 Uiso 1 1 d R . .
H44 H 0.4244 0.8425 0.2549 0.08 Uiso 1 1 d R . .
C100 C 0.4092(4) 0.2845(4) 0.4143(3) 0.0423(15) Uani 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
O1 0.145(5) 0.057(3) 0.101(4) -0.023(3) 0.089(4) -0.016(3)
O2 0.108(4) 0.059(3) 0.075(3) -0.007(2) 0.068(3) -0.014(3)
N1 0.072(4) 0.047(3) 0.059(3) 0.000(3) 0.040(3) -0.004(3)
N2 0.052(3) 0.053(3) 0.059(3) -0.003(3) 0.030(3) 0.000(3)
N3 0.065(3) 0.044(3) 0.054(3) -0.006(2) 0.035(3) -0.010(3)
N4 0.068(4) 0.089(5) 0.064(4) 0.016(4) 0.005(3) -0.027(4)
C1 0.047(4) 0.044(4) 0.068(4) 0.003(3) 0.017(3) 0.000(3)
C2 0.056(4) 0.056(5) 0.087(5) 0.005(4) 0.027(4) 0.005(4)
C3 0.074(5) 0.052(5) 0.114(7) 0.011(5) 0.030(5) -0.008(4)
C4 0.088(6) 0.064(5) 0.097(6) 0.022(5) 0.049(5) -0.006(4)
C5 0.087(5) 0.053(5) 0.089(6) 0.007(4) 0.050(5) 0.001(4)
C6 0.050(4) 0.045(4) 0.058(4) 0.013(3) 0.020(3) -0.003(3)
C7 0.050(4) 0.046(4) 0.053(4) -0.005(3) 0.023(3) -0.001(3)
C8 0.076(5) 0.066(5) 0.066(5) -0.007(4) 0.045(4) -0.016(4)
C9 0.067(5) 0.059(4) 0.066(4) 0.013(3) 0.043(4) 0.002(4)
C10 0.095(6) 0.077(6) 0.084(6) 0.019(4) 0.050(5) 0.010(5)
C11 0.070(5) 0.069(5) 0.063(5) 0.017(4) 0.026(4) -0.001(4)
C12 0.071(5) 0.111(7) 0.062(5) 0.024(5) 0.018(4) 0.001(5)
C13 0.090(6) 0.101(7) 0.066(5) 0.007(5) 0.041(5) 0.005(5)
C14 0.090(6) 0.099(7) 0.092(6) 0.001(5) 0.054(6) 0.000(5)
C15 0.059(5) 0.106(7) 0.082(6) 0.031(5) 0.016(4) 0.013(5)
C16 0.087(6) 0.087(6) 0.068(5) 0.026(4) 0.027(4) -0.004(5)
C17 0.132(8) 0.137(9) 0.077(6) 0.032(6) 0.010(6) -0.062(7)
O3 0.089(4) 0.052(3) 0.084(3) -0.001(3) 0.060(3) 0.003(3)
O4 0.067(3) 0.058(3) 0.056(3) 0.000(2) 0.040(2) -0.008(2)
N5 0.061(3) 0.044(3) 0.053(3) 0.003(2) 0.033(3) 0.000(3)
N6 0.061(3) 0.050(3) 0.048(3) -0.001(3) 0.027(3) 0.004(3)
N7 0.062(3) 0.049(3) 0.052(3) -0.002(2) 0.037(3) -0.005(3)
N8 0.060(3) 0.053(3) 0.053(3) 0.002(3) 0.024(3) -0.004(3)
C18 0.056(4) 0.046(4) 0.038(3) -0.002(3) 0.017(3) -0.002(3)
C19 0.069(5) 0.057(5) 0.050(4) -0.001(3) 0.013(4) 0.003(4)
C20 0.086(5) 0.055(4) 0.062(4) -0.001(4) 0.022(4) -0.024(4)
C21 0.065(5) 0.071(5) 0.071(5) 0.009(4) 0.022(4) -0.016(4)
C22 0.052(4) 0.057(4) 0.062(4) 0.007(3) 0.023(3) -0.003(3)
C23 0.054(4) 0.048(4) 0.043(4) 0.007(3) 0.020(3) 0.002(3)
C24 0.055(4) 0.041(4) 0.043(4) -0.001(3) 0.025(3) 0.002(3)
C25 0.060(4) 0.064(5) 0.047(4) 0.000(3) 0.029(3) 0.000(4)
C26 0.055(4) 0.061(4) 0.042(4) -0.003(3) 0.027(3) -0.010(3)
C27 0.059(4) 0.070(5) 0.045(4) -0.006(3) 0.019(3) -0.018(4)
C28 0.060(4) 0.066(5) 0.052(4) 0.001(3) 0.022(4) -0.016(4)
C29 0.055(5) 0.103(7) 0.075(5) 0.013(5) 0.028(4) 0.003(5)
C30 0.095(6) 0.090(7) 0.102(7) 0.033(5) 0.069(6) 0.047(5)
C31 0.123(7) 0.058(5) 0.073(5) 0.001(4) 0.061(6) 0.002(5)
C32 0.063(4) 0.066(4) 0.045(4) -0.002(3) 0.024(3) -0.016(4)
C33 0.059(4) 0.067(5) 0.055(4) 0.003(3) 0.026(4) -0.008(3)
C34 0.091(6) 0.069(5) 0.089(6) 0.021(4) 0.040(5) 0.025(4)
C100 0.058(4) 0.037(3) 0.042(3) -0.013(3) 0.031(3) 0.008(3)

#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C8 1.217(7) . ?
O2 C8 1.346(8) . ?
O2 C9 1.483(7) . ?
N1 C7 1.315(7) . ?
N1 C6 1.399(7) . ?
N2 C7 1.344(7) . ?
N2 C1 1.405(7) . ?
N3 C8 1.344(7) . ?
N3 C7 1.371(7) . ?
N4 C17 1.406(10) . ?
N4 C15 1.445(10) . ?
N4 C11 1.488(9) . ?
C1 C2 1.370(9) . ?
C1 C6 1.387(8) . ?
C2 C3 1.381(10) . ?
C3 C4 1.393(10) . ?
C4 C5 1.345(9) . ?
C5 C6 1.404(8) . ?
C9 C16 1.475(9) . ?
C9 C10 1.501(9) . ?
C10 C11 1.542(9) . ?
C11 C12 1.476(10) . ?
C12 C13 1.506(10) . ?
C13 C14 1.507(11) . ?
C14 C15 1.503(11) . ?
C15 C16 1.564(10) . ?
O3 C25 1.203(7) . ?
O4 C25 1.342(7) . ?
O4 C26 1.467(6) . ?
N5 C24 1.315(7) . ?
N5 C23 1.388(7) . ?
N6 C24 1.332(7) . ?
N6 C18 1.394(7) . ?
N7 C25 1.382(7) . ?
N7 C24 1.384(7) . ?
N8 C34 1.453(8) . ?
N8 C32 1.466(8) . ?
N8 C28 1.487(8) . ?
C18 C19 1.382(8) . ?
C18 C23 1.404(8) . ?
C19 C20 1.378(9) . ?
C20 C21 1.412(10) . ?
C21 C22 1.368(9) . ?
C22 C23 1.389(8) . ?
C26 C27 1.503(8) . ?
C26 C33 1.506(8) . ?
C27 C28 1.565(8) . ?
C28 C29 1.480(9) . ?
C29 C30 1.515(10) . ?
C30 C31 1.511(11) . ?
C31 C32 1.513(9) . ?
C32 C33 1.541(8) . ?

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
C8 O2 C9 115.6(5) . . ?
C7 N1 C6 103.6(5) . . ?
C7 N2 C1 107.3(5) . . ?
C8 N3 C7 123.8(6) . . ?
C17 N4 C15 113.2(7) . . ?
C17 N4 C11 115.9(8) . . ?
C15 N4 C11 108.0(6) . . ?
C2 C1 C6 122.6(6) . . ?
C2 C1 N2 133.6(6) . . ?
C6 C1 N2 103.7(5) . . ?
C1 C2 C3 116.9(7) . . ?
C2 C3 C4 120.8(7) . . ?
C5 C4 C3 122.3(7) . . ?
C4 C5 C6 117.8(7) . . ?
C1 C6 N1 111.3(5) . . ?
C1 C6 C5 119.6(6) . . ?
N1 C6 C5 129.1(6) . . ?
N1 C7 N2 114.0(5) . . ?
N1 C7 N3 121.5(5) . . ?
N2 C7 N3 124.4(5) . . ?
O1 C8 N3 125.7(7) . . ?
O1 C8 O2 124.7(6) . . ?
N3 C8 O2 109.7(6) . . ?
C16 C9 O2 107.6(6) . . ?
C16 C9 C10 112.1(6) . . ?
O2 C9 C10 106.5(5) . . ?
C9 C10 C11 114.5(6) . . ?
C12 C11 N4 108.8(6) . . ?
C12 C11 C10 113.3(7) . . ?
N4 C11 C10 111.1(6) . . ?
C11 C12 C13 115.1(6) . . ?
C12 C13 C14 111.7(7) . . ?
C13 C14 C15 112.8(7) . . ?
N4 C15 C14 110.9(7) . . ?
N4 C15 C16 111.4(7) . . ?
C14 C15 C16 113.3(7) . . ?
C9 C16 C15 113.6(6) . . ?
C25 O4 C26 114.0(5) . . ?
C24 N5 C23 104.7(5) . . ?
C24 N6 C18 106.9(5) . . ?
C25 N7 C24 121.9(5) . . ?
C34 N8 C32 113.6(6) . . ?
C34 N8 C28 114.5(6) . . ?
C32 N8 C28 108.8(5) . . ?
C19 C18 N6 132.0(6) . . ?
C19 C18 C23 123.3(6) . . ?
N6 C18 C23 104.7(5) . . ?
C20 C19 C18 116.1(6) . . ?
C19 C20 C21 121.1(6) . . ?
C22 C21 C20 122.2(7) . . ?
C21 C22 C23 117.4(6) . . ?
N5 C23 C22 130.6(6) . . ?
N5 C23 C18 109.5(5) . . ?
C22 C23 C18 119.8(6) . . ?
N5 C24 N6 114.1(5) . . ?
N5 C24 N7 120.8(5) . . ?
N6 C24 N7 125.0(5) . . ?
O3 C25 O4 125.6(5) . . ?
O3 C25 N7 125.0(6) . . ?
O4 C25 N7 109.3(6) . . ?
O4 C26 C27 107.4(5) . . ?
O4 C26 C33 109.5(5) . . ?
C27 C26 C33 111.5(5) . . ?
C26 C27 C28 112.6(5) . . ?
C29 C28 N8 107.7(6) . . ?
C29 C28 C27 116.0(6) . . ?
N8 C28 C27 110.4(5) . . ?
C28 C29 C30 115.1(6) . . ?
C29 C30 C31 111.4(6) . . ?
C30 C31 C32 114.3(6) . . ?
N8 C32 C31 108.0(5) . . ?
N8 C32 C33 112.9(5) . . ?
C31 C32 C33 113.3(6) . . ?
C26 C33 C32 113.1(5) . . ?