# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Sylvia Draper'
_publ_contact_author_email       SMDRAPER@TCD.IE

_publ_section_title              
;
N-substituted Pyridazines as Building Blocks
in novel Supramolecular Architectures
;
loop_
_publ_author_name
'Sylvia M. Draper'
'Gareth Cooke'
'Sunil Varughese'

# Attachment '3_corrected.txt'

data_3
_database_code_depnum_ccdc_archive 'CCDC 690255'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '1,3,5-Benzene-tri-2,6-2-pyridyl pyridazine'
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H30 N12, C4 H10 O'
_chemical_formula_sum            'C52 H40 N12 O'
_chemical_formula_weight         848.96

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.676(1)
_cell_length_b                   13.597(1)
_cell_length_c                   13.826(1)
_cell_angle_alpha                73.300(2)
_cell_angle_beta                 76.270(2)
_cell_angle_gamma                78.950(2)
_cell_volume                     2197.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7172
_cell_measurement_theta_min      4.363
_cell_measurement_theta_max      49.789

_exptl_crystal_description       Blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23851
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.15
_reflns_number_total             7857
_reflns_number_gt                6143
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SAINTPLUS
_computing_data_reduction        SAINTPLUS
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.1277P)²+0.6520P] where P=(Fo²+2Fc²)/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_number_reflns         7857
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.2066
_refine_ls_wR_factor_gt          0.1902
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
C1 C 0.83494(16) 0.51038(16) 0.30848(15) 0.0394(4) Uani 1 1 d . . .
C2 C 0.80637(17) 0.61710(16) 0.28046(15) 0.0419(5) Uani 1 1 d . . .
H2 H 0.8455 0.6564 0.2209 0.050 Uiso 1 1 calc R . .
C3 C 0.72058(16) 0.66549(15) 0.34004(15) 0.0392(4) Uani 1 1 d . . .
C4 C 0.66214(16) 0.60528(15) 0.42823(15) 0.0384(4) Uani 1 1 d . . .
H4 H 0.6031 0.6373 0.4677 0.046 Uiso 1 1 calc R . .
C5 C 0.68967(15) 0.49878(15) 0.45873(14) 0.0369(4) Uani 1 1 d . . .
C6 C 0.77725(15) 0.45183(15) 0.39753(14) 0.0377(4) Uani 1 1 d . . .
H6 H 0.7970 0.3805 0.4168 0.045 Uiso 1 1 calc R . .
C13 C 1.03098(18) 0.48383(18) 0.20835(17) 0.0494(5) Uani 1 1 d . . .
C14 C 0.92277(17) 0.45941(16) 0.23931(15) 0.0426(5) Uani 1 1 d . . .
C15 C 0.89949(18) 0.38849(17) 0.19691(17) 0.0487(5) Uani 1 1 d . . .
H15 H 0.8301 0.3678 0.2152 0.058 Uiso 1 1 calc R . .
C16 C 0.98089(19) 0.34760(18) 0.12607(18) 0.0527(6) Uani 1 1 d . . .
C17 C 1.07176(17) 0.55293(18) 0.25304(17) 0.0490(5) Uani 1 1 d . . .
C19 C 1.0733(2) 0.6017(2) 0.3971(2) 0.0714(8) Uani 1 1 d . . .
H19 H 1.0510 0.5938 0.4677 0.086 Uiso 1 1 calc R . .
C33 C 0.65982(19) 0.84604(17) 0.37338(18) 0.0503(5) Uani 1 1 d . . .
C34 C 0.68870(17) 0.77929(16) 0.30667(16) 0.0435(5) Uani 1 1 d . . .
C35 C 0.68255(18) 0.82545(17) 0.20547(17) 0.0490(5) Uani 1 1 d . . .
H35 H 0.7020 0.7864 0.1572 0.059 Uiso 1 1 calc R . .
C36 C 0.64703(19) 0.93104(18) 0.17572(19) 0.0543(6) Uani 1 1 d . . .
C37 C 0.6722(2) 0.81412(17) 0.48281(19) 0.0543(6) Uani 1 1 d . . .
C39 C 0.7696(3) 0.7142(3) 0.6032(3) 0.0884(10) Uani 1 1 d . . .
H39 H 0.8277 0.6638 0.6204 0.106 Uiso 1 1 calc R . .
C53 C 0.60832(16) 0.33652(15) 0.58071(16) 0.0424(5) Uani 1 1 d . . .
C54 C 0.62777(16) 0.44061(15) 0.55785(15) 0.0393(4) Uani 1 1 d . . .
C55 C 0.58827(17) 0.48827(17) 0.63705(15) 0.0448(5) Uani 1 1 d . . .
H55 H 0.6002 0.5559 0.6284 0.054 Uiso 1 1 calc R . .
C56 C 0.53047(17) 0.43512(18) 0.73017(16) 0.0475(5) Uani 1 1 d . . .
C57 C 0.63809(17) 0.27137(16) 0.50583(17) 0.0460(5) Uani 1 1 d . . .
C59 C 0.6420(2) 0.2583(2) 0.3444(2) 0.0683(7) Uani 1 1 d . . .
H59 H 0.6260 0.2884 0.2792 0.082 Uiso 1 1 calc R . .
C72 C 1.0374(13) -0.0395(5) 0.2837(8) 0.320(9) Uani 1 1 d . . .
H72A H 1.0870 -0.0887 0.3237 0.384 Uiso 1 1 calc R . .
H72B H 1.0743 -0.0165 0.2127 0.384 Uiso 1 1 calc R . .
C73 C 0.9334(5) -0.0787(5) 0.2933(5) 0.1403(18) Uani 1 1 d . . .
H73A H 0.8991 -0.0981 0.3646 0.210 Uiso 1 1 calc R . .
H73B H 0.9482 -0.1381 0.2654 0.210 Uiso 1 1 calc R . .
H73C H 0.8855 -0.0256 0.2562 0.210 Uiso 1 1 calc R . .
C74 C 1.0734(10) 0.0740(10) 0.3399(6) 0.228(5) Uani 1 1 d . . .
H74A H 1.1176 0.1053 0.2745 0.274 Uiso 1 1 calc R . .
H74B H 1.1180 0.0180 0.3794 0.274 Uiso 1 1 calc R . .
C75 C 1.0136(9) 0.1548(11) 0.4008(9) 0.323(9) Uani 1 1 d . . .
H75A H 0.9683 0.2071 0.3600 0.485 Uiso 1 1 calc R . .
H75B H 1.0667 0.1863 0.4169 0.485 Uiso 1 1 calc R . .
H75C H 0.9688 0.1210 0.4635 0.485 Uiso 1 1 calc R . .
C110 C 1.1389(2) 0.6761(2) 0.3425(3) 0.0738(8) Uani 1 1 d . . .
H110 H 1.1595 0.7183 0.3752 0.089 Uiso 1 1 calc R . .
C111 C 1.1734(2) 0.6872(2) 0.2394(3) 0.0765(8) Uani 1 1 d . . .
H111 H 1.2193 0.7363 0.2007 0.092 Uiso 1 1 calc R . .
C112 C 1.1395(2) 0.6248(2) 0.1930(2) 0.0669(7) Uani 1 1 d . . .
H112 H 1.1619 0.6311 0.1226 0.080 Uiso 1 1 calc R . .
C113 C 0.9604(2) 0.26991(19) 0.07867(19) 0.0564(6) Uani 1 1 d . . .
C115 C 0.8373(3) 0.1758(2) 0.0639(3) 0.0827(9) Uani 1 1 d . . .
H115 H 0.7667 0.1579 0.0818 0.099 Uiso 1 1 calc R . .
C116 C 0.9134(3) 0.1289(2) -0.0034(3) 0.0875(10) Uani 1 1 d . . .
H116 H 0.8945 0.0817 -0.0314 0.105 Uiso 1 1 calc R . .
C117 C 1.0178(3) 0.1534(3) -0.0282(3) 0.0899(10) Uani 1 1 d . . .
H117 H 1.0716 0.1219 -0.0726 0.108 Uiso 1 1 calc R . .
C118 C 1.0425(3) 0.2246(2) 0.0127(2) 0.0739(8) Uani 1 1 d . . .
H118 H 1.1130 0.2423 -0.0035 0.089 Uiso 1 1 calc R . .
C310 C 0.6999(4) 0.7528(3) 0.6806(3) 0.0929(10) Uani 1 1 d . . .
H310 H 0.7114 0.7299 0.7479 0.111 Uiso 1 1 calc R . .
C311 C 0.6144(3) 0.8246(3) 0.6563(2) 0.0892(10) Uani 1 1 d . . .
H311 H 0.5663 0.8524 0.7069 0.107 Uiso 1 1 calc R . .
C312 C 0.5990(3) 0.8564(2) 0.5562(2) 0.0698(7) Uani 1 1 d . . .
H312 H 0.5402 0.9056 0.5383 0.084 Uiso 1 1 calc R . .
C313 C 0.6421(2) 0.9848(2) 0.0667(2) 0.0613(7) Uani 1 1 d . . .
C315 C 0.6937(3) 0.9798(3) -0.1008(3) 0.1056(12) Uani 1 1 d . . .
H315 H 0.7326 0.9452 -0.1502 0.127 Uiso 1 1 calc R . .
C316 C 0.6364(3) 1.0758(4) -0.1335(3) 0.1059(13) Uani 1 1 d . . .
H316 H 0.6358 1.1048 -0.2031 0.127 Uiso 1 1 calc R . .
C317 C 0.5809(3) 1.1270(3) -0.0624(3) 0.0963(12) Uani 1 1 d . . .
H317 H 0.5414 1.1921 -0.0824 0.116 Uiso 1 1 calc R . .
C318 C 0.5833(3) 1.0822(2) 0.0388(3) 0.0778(9) Uani 1 1 d . . .
H318 H 0.5460 1.1166 0.0888 0.093 Uiso 1 1 calc R . .
C510 C 0.6926(3) 0.1598(2) 0.3634(3) 0.0768(8) Uani 1 1 d . . .
H510 H 0.7118 0.1240 0.3123 0.092 Uiso 1 1 calc R . .
C511 C 0.7147(3) 0.1139(2) 0.4592(3) 0.0826(9) Uani 1 1 d . . .
H511 H 0.7476 0.0455 0.4750 0.099 Uiso 1 1 calc R . .
C512 C 0.6876(2) 0.17056(19) 0.5332(2) 0.0677(7) Uani 1 1 d . . .
H512 H 0.7023 0.1413 0.5990 0.081 Uiso 1 1 calc R . .
C513 C 0.4788(2) 0.4871(2) 0.81394(16) 0.0552(6) Uani 1 1 d . . .
C515 C 0.4787(3) 0.6168(3) 0.8885(2) 0.0809(9) Uani 1 1 d . . .
H515 H 0.5108 0.6721 0.8904 0.097 Uiso 1 1 calc R . .
C516 C 0.3875(3) 0.5923(3) 0.9596(2) 0.0853(10) Uani 1 1 d . . .
H516 H 0.3586 0.6292 1.0092 0.102 Uiso 1 1 calc R . .
C517 C 0.3393(3) 0.5124(3) 0.9568(2) 0.0904(11) Uani 1 1 d . . .
H517 H 0.2757 0.4948 1.0037 0.108 Uiso 1 1 calc R . .
C518 C 0.3858(2) 0.4569(3) 0.8830(2) 0.0756(8) Uani 1 1 d . . .
H518 H 0.3550 0.4011 0.8805 0.091 Uiso 1 1 calc R . .
N11 N 1.07988(18) 0.37771(19) 0.09544(18) 0.0704(6) Uani 1 1 d . . .
N12 N 1.10488(17) 0.44515(19) 0.13795(18) 0.0680(6) Uani 1 1 d . . .
N18 N 1.03970(17) 0.53978(17) 0.35429(16) 0.0602(5) Uani 1 1 d . . .
N31 N 0.6142(2) 0.98875(16) 0.24327(19) 0.0697(6) Uani 1 1 d . . .
N32 N 0.6220(2) 0.94608(15) 0.34150(18) 0.0679(6) Uani 1 1 d . . .
N38 N 0.7584(2) 0.74505(18) 0.50476(18) 0.0709(6) Uani 1 1 d . . .
N51 N 0.51884(16) 0.33605(16) 0.74865(14) 0.0555(5) Uani 1 1 d . . .
N52 N 0.55912(16) 0.28662(14) 0.67398(14) 0.0521(5) Uani 1 1 d . . .
N58 N 0.61359(17) 0.31543(15) 0.41273(16) 0.0554(5) Uani 1 1 d . . .
N114 N 0.8584(2) 0.24537(18) 0.10523(19) 0.0709(6) Uani 1 1 d . . .
N314 N 0.6967(2) 0.9332(2) -0.00174(18) 0.0815(7) Uani 1 1 d . . .
N514 N 0.5256(2) 0.56633(18) 0.81534(16) 0.0682(6) Uani 1 1 d . . .
O71 O 0.9862(4) 0.0445(6) 0.3285(5) 0.228(3) Uani 1 1 d . . .


_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
C1 C6 1.385(3) . ?
C1 C2 1.389(3) . ?
C1 C14 1.488(3) . ?
C2 C3 1.381(3) . ?
C3 C4 1.391(3) . ?
C3 C34 1.486(3) . ?
C4 C5 1.386(3) . ?
C5 C6 1.396(3) . ?
C5 C54 1.491(3) . ?
C13 N12 1.332(3) . ?
C13 C14 1.410(3) . ?
C13 C17 1.484(3) . ?
C14 C15 1.370(3) . ?
C15 C16 1.395(3) . ?
C16 N11 1.329(3) . ?
C16 C113 1.482(3) . ?
C17 N18 1.331(3) . ?
C17 C112 1.378(3) . ?
C19 N18 1.336(3) . ?
C19 C110 1.368(4) . ?
C33 N32 1.334(3) . ?
C33 C34 1.415(3) . ?
C33 C37 1.487(3) . ?
C34 C35 1.373(3) . ?
C35 C36 1.391(3) . ?
C36 N31 1.331(3) . ?
C36 C313 1.484(3) . ?
C37 N38 1.330(3) . ?
C37 C312 1.380(4) . ?
C39 N38 1.338(4) . ?
C39 C310 1.377(5) . ?
C53 N52 1.338(3) . ?
C53 C54 1.415(3) . ?
C53 C57 1.488(3) . ?
C54 C55 1.376(3) . ?
C55 C56 1.392(3) . ?
C56 N51 1.327(3) . ?
C56 C513 1.484(3) . ?
C57 N58 1.337(3) . ?
C57 C512 1.378(3) . ?
C59 N58 1.334(3) . ?
C59 C510 1.350(4) . ?
C72 O71 1.428(9) . ?
C72 C73 1.478(14) . ?
C74 O71 1.303(10) . ?
C74 C75 1.549(17) . ?
C110 C111 1.361(4) . ?
C111 C112 1.378(4) . ?
C113 N114 1.338(4) . ?
C113 C118 1.386(4) . ?
C115 N114 1.331(4) . ?
C115 C116 1.373(5) . ?
C116 C117 1.367(5) . ?
C117 C118 1.368(4) . ?
C310 C311 1.348(5) . ?
C311 C312 1.376(4) . ?
C313 N314 1.323(4) . ?
C313 C318 1.386(4) . ?
C315 N314 1.340(4) . ?
C315 C316 1.375(6) . ?
C316 C317 1.350(6) . ?
C317 C318 1.362(5) . ?
C510 C511 1.362(5) . ?
C511 C512 1.394(4) . ?
C513 N514 1.332(4) . ?
C513 C518 1.377(4) . ?
C515 N514 1.344(3) . ?
C515 C516 1.354(5) . ?
C516 C517 1.358(5) . ?
C517 C518 1.394(4) . ?
N11 N12 1.340(3) . ?
N31 N32 1.334(3) . ?
N51 N52 1.340(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
C6 C1 C2 119.67(18) . . ?
C6 C1 C14 120.57(18) . . ?
C2 C1 C14 119.66(17) . . ?
C3 C2 C1 120.77(18) . . ?
C2 C3 C4 118.81(18) . . ?
C2 C3 C34 119.91(18) . . ?
C4 C3 C34 121.21(17) . . ?
C5 C4 C3 121.66(17) . . ?
C4 C5 C6 118.39(17) . . ?
C4 C5 C54 118.39(17) . . ?
C6 C5 C54 123.15(17) . . ?
C1 C6 C5 120.69(18) . . ?
N12 C13 C14 122.5(2) . . ?
N12 C13 C17 114.9(2) . . ?
C14 C13 C17 122.62(19) . . ?
C15 C14 C13 115.92(19) . . ?
C15 C14 C1 120.28(19) . . ?
C13 C14 C1 123.71(19) . . ?
C14 C15 C16 119.3(2) . . ?
N11 C16 C15 122.1(2) . . ?
N11 C16 C113 116.3(2) . . ?
C15 C16 C113 121.5(2) . . ?
N18 C17 C112 122.7(2) . . ?
N18 C17 C13 115.6(2) . . ?
C112 C17 C13 121.7(2) . . ?
N18 C19 C110 123.4(3) . . ?
N32 C33 C34 122.1(2) . . ?
N32 C33 C37 113.6(2) . . ?
C34 C33 C37 124.26(19) . . ?
C35 C34 C33 115.74(19) . . ?
C35 C34 C3 119.79(19) . . ?
C33 C34 C3 124.44(19) . . ?
C34 C35 C36 119.6(2) . . ?
N31 C36 C35 122.0(2) . . ?
N31 C36 C313 116.6(2) . . ?
C35 C36 C313 121.4(2) . . ?
N38 C37 C312 122.5(2) . . ?
N38 C37 C33 116.3(2) . . ?
C312 C37 C33 121.2(2) . . ?
N38 C39 C310 123.7(3) . . ?
N52 C53 C54 122.4(2) . . ?
N52 C53 C57 112.77(18) . . ?
C54 C53 C57 124.83(18) . . ?
C55 C54 C53 115.25(18) . . ?
C55 C54 C5 119.14(18) . . ?
C53 C54 C5 125.57(18) . . ?
C54 C55 C56 119.9(2) . . ?
N51 C56 C55 122.0(2) . . ?
N51 C56 C513 116.78(19) . . ?
C55 C56 C513 121.2(2) . . ?
N58 C57 C512 122.7(2) . . ?
N58 C57 C53 116.62(18) . . ?
C512 C57 C53 120.6(2) . . ?
N58 C59 C510 124.5(3) . . ?
O71 C72 C73 94.3(9) . . ?
O71 C74 C75 97.1(9) . . ?
C111 C110 C19 118.7(3) . . ?
C110 C111 C112 119.2(3) . . ?
C17 C112 C111 118.6(3) . . ?
N114 C113 C118 122.5(2) . . ?
N114 C113 C16 115.6(2) . . ?
C118 C113 C16 121.9(2) . . ?
N114 C115 C116 124.0(3) . . ?
C117 C116 C115 118.2(3) . . ?
C116 C117 C118 119.5(3) . . ?
C117 C118 C113 118.8(3) . . ?
C311 C310 C39 118.3(3) . . ?
C310 C311 C312 119.5(3) . . ?
C311 C312 C37 118.9(3) . . ?
N314 C313 C318 122.3(3) . . ?
N314 C313 C36 115.6(2) . . ?
C318 C313 C36 122.1(3) . . ?
N314 C315 C316 123.6(4) . . ?
C317 C316 C315 118.6(3) . . ?
C316 C317 C318 119.2(3) . . ?
C317 C318 C313 119.4(4) . . ?
C59 C510 C511 118.5(3) . . ?
C510 C511 C512 119.4(3) . . ?
C57 C512 C511 117.9(3) . . ?
N514 C513 C518 122.7(2) . . ?
N514 C513 C56 115.9(2) . . ?
C518 C513 C56 121.4(3) . . ?
N514 C515 C516 124.0(4) . . ?
C515 C516 C517 118.4(3) . . ?
C516 C517 C518 119.5(3) . . ?
C513 C518 C517 118.1(3) . . ?
C16 N11 N12 119.2(2) . . ?
C13 N12 N11 120.7(2) . . ?
C17 N18 C19 117.4(2) . . ?
C36 N31 N32 119.4(2) . . ?
N31 N32 C33 121.0(2) . . ?
C37 N38 C39 117.0(3) . . ?
C56 N51 N52 119.32(18) . . ?
C53 N52 N51 120.83(19) . . ?
C59 N58 C57 117.0(2) . . ?
C115 N114 C113 117.1(3) . . ?
C313 N314 C315 116.9(3) . . ?
C513 N514 C515 117.2(3) . . ?
C74 O71 C72 99.0(9) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.050


# Attachment '1_corrected.txt'

data_1
_database_code_depnum_ccdc_archive 'CCDC 693497'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            4-Phenyl-3,6-Di(2-pyridyl)pyridazine
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 N4'
_chemical_formula_sum            'C20 H14 N4'
_chemical_formula_weight         310.35

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   P2(1)/n

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

_cell_length_a                   6.164(6)
_cell_length_b                   14.713(1)
_cell_length_c                   17.365(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.380(1)
_cell_angle_gamma                90.00
_cell_volume                     1567.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3366
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.81

_exptl_crystal_description       Blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.9824
_exptl_absorpt_correction_T_max  0.9904
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16199
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         24.96
_reflns_number_total             2735
_reflns_number_gt                2184
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0507P)²+0.2637P] where P=(Fo²+2Fc²)/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_number_reflns         2735
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
C1 C 0.0741(2) 0.84274(10) 0.03501(8) 0.0394(4) Uani 1 1 d . . .
C2 C -0.0940(3) 0.83871(11) -0.02400(9) 0.0494(4) Uani 1 1 d . . .
H2 H -0.2281 0.8146 -0.0142 0.059 Uiso 1 1 calc R . .
C3 C -0.0636(3) 0.87026(13) -0.09732(9) 0.0583(5) Uani 1 1 d . . .
H3 H -0.1763 0.8662 -0.1367 0.070 Uiso 1 1 calc R . .
C4 C 0.1332(3) 0.90767(11) -0.11216(10) 0.0590(5) Uani 1 1 d . . .
H4 H 0.1530 0.9291 -0.1614 0.071 Uiso 1 1 calc R . .
C5 C 0.3002(3) 0.91318(12) -0.05389(10) 0.0584(5) Uani 1 1 d . . .
H5 H 0.4329 0.9387 -0.0637 0.070 Uiso 1 1 calc R . .
C6 C 0.2712(3) 0.88080(11) 0.01925(10) 0.0513(4) Uani 1 1 d . . .
H6 H 0.3849 0.8846 0.0583 0.062 Uiso 1 1 calc R . .
C13 C 0.1611(2) 0.74571(10) 0.15784(8) 0.0392(4) Uani 1 1 d . . .
C14 C 0.0360(2) 0.81195(10) 0.11448(8) 0.0374(3) Uani 1 1 d . . .
C15 C -0.1289(2) 0.85121(10) 0.15152(8) 0.0402(4) Uani 1 1 d . . .
H15 H -0.2207 0.8937 0.1257 0.048 Uiso 1 1 calc R . .
C16 C -0.1584(2) 0.82750(10) 0.22745(8) 0.0391(4) Uani 1 1 d . . .
C17 C 0.3387(2) 0.69045(10) 0.12781(8) 0.0397(4) Uani 1 1 d . . .
C19 C 0.4816(3) 0.62204(13) 0.02597(11) 0.0653(5) Uani 1 1 d . . .
H19 H 0.4716 0.6081 -0.0265 0.078 Uiso 1 1 calc R . .
C110 C 0.6612(3) 0.59141(12) 0.07136(11) 0.0603(5) Uani 1 1 d . . .
H110 H 0.7701 0.5588 0.0500 0.072 Uiso 1 1 calc R . .
C111 C 0.6758(3) 0.61020(11) 0.14918(11) 0.0522(4) Uani 1 1 d . . .
H111 H 0.7935 0.5894 0.1818 0.063 Uiso 1 1 calc R . .
C112 C 0.5127(2) 0.66047(10) 0.17807(9) 0.0439(4) Uani 1 1 d . . .
H112 H 0.5191 0.6741 0.2305 0.053 Uiso 1 1 calc R . .
C113 C -0.3367(2) 0.86760(10) 0.26950(8) 0.0402(4) Uani 1 1 d . . .
C115 C -0.6316(3) 0.96243(12) 0.26463(11) 0.0579(5) Uani 1 1 d . . .
H115 H -0.7247 1.0031 0.2371 0.069 Uiso 1 1 calc R . .
C116 C -0.6703(3) 0.94288(12) 0.33973(11) 0.0582(5) Uani 1 1 d . . .
H116 H -0.7849 0.9701 0.3623 0.070 Uiso 1 1 calc R . .
C117 C -0.5349(3) 0.88211(12) 0.38038(11) 0.0599(5) Uani 1 1 d . . .
H117 H -0.5568 0.8670 0.4311 0.072 Uiso 1 1 calc R . .
C118 C -0.3656(3) 0.84379(11) 0.34489(9) 0.0503(4) Uani 1 1 d . . .
H118 H -0.2720 0.8024 0.3714 0.060 Uiso 1 1 calc R . .
N11 N -0.0290(2) 0.76707(9) 0.26711(7) 0.0470(3) Uani 1 1 d . . .
N12 N 0.1283(2) 0.72576(9) 0.23152(7) 0.0458(3) Uani 1 1 d . . .
N18 N 0.3198(2) 0.67059(9) 0.05209(7) 0.0541(4) Uani 1 1 d . . .
N114 N -0.4685(2) 0.92650(10) 0.22874(8) 0.0517(4) Uani 1 1 d . . .


_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
C1 C6 1.388(2) . ?
C1 C2 1.389(2) . ?
C1 C14 1.492(2) . ?
C2 C3 1.384(2) . ?
C3 C4 1.378(3) . ?
C4 C5 1.377(3) . ?
C5 C6 1.384(2) . ?
C13 N12 1.3461(18) . ?
C13 C14 1.415(2) . ?
C13 C17 1.497(2) . ?
C14 C15 1.380(2) . ?
C15 C16 1.392(2) . ?
C16 N11 1.3410(19) . ?
C16 C113 1.496(2) . ?
C17 N18 1.3412(19) . ?
C17 C112 1.389(2) . ?
C19 N18 1.340(2) . ?
C19 C110 1.373(3) . ?
C110 C111 1.374(3) . ?
C111 C112 1.380(2) . ?
C113 N114 1.343(2) . ?
C113 C118 1.383(2) . ?
C115 N114 1.340(2) . ?
C115 C116 1.378(2) . ?
C116 C117 1.373(3) . ?
C117 C118 1.381(2) . ?
N11 N12 1.3433(19) . ?

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
C6 C1 C2 118.57(15) . . ?
C6 C1 C14 121.43(13) . . ?
C2 C1 C14 119.89(14) . . ?
C3 C2 C1 120.54(16) . . ?
C4 C3 C2 120.23(17) . . ?
C5 C4 C3 119.79(16) . . ?
C4 C5 C6 120.14(17) . . ?
C5 C6 C1 120.71(16) . . ?
N12 C13 C14 122.24(14) . . ?
N12 C13 C17 113.11(13) . . ?
C14 C13 C17 124.65(13) . . ?
C15 C14 C13 115.38(13) . . ?
C15 C14 C1 119.40(13) . . ?
C13 C14 C1 125.20(13) . . ?
C14 C15 C16 120.28(14) . . ?
N11 C16 C15 121.87(14) . . ?
N11 C16 C113 116.08(13) . . ?
C15 C16 C113 122.05(14) . . ?
N18 C17 C112 122.53(14) . . ?
N18 C17 C13 117.44(13) . . ?
C112 C17 C13 120.03(14) . . ?
N18 C19 C110 124.49(17) . . ?
C19 C110 C111 118.24(17) . . ?
C110 C111 C112 118.87(16) . . ?
C111 C112 C17 119.17(16) . . ?
N114 C113 C118 122.48(15) . . ?
N114 C113 C16 115.65(13) . . ?
C118 C113 C16 121.85(14) . . ?
N114 C115 C116 124.16(17) . . ?
C117 C116 C115 118.17(16) . . ?
C116 C117 C118 119.01(17) . . ?
C117 C118 C113 119.26(16) . . ?
C16 N11 N12 118.96(13) . . ?
N11 N12 C13 121.17(13) . . ?
C19 N18 C17 116.67(15) . . ?
C115 N114 C113 116.91(15) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.96
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.029

# Attachment '2_corrected.txt'

data_2
_database_code_depnum_ccdc_archive 'CCDC 719943'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H22 N8'
_chemical_formula_sum            'C34 H22 N8'
_chemical_formula_weight         542.60

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           Trigonal
_symmetry_space_group_name_H-M   'R -3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   36.000(1)
_cell_length_b                   36.000(1)
_cell_length_c                   6.213(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6973(6)
_cell_formula_units_Z            9
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6751
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.99

_exptl_crystal_description       Blocks
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2538
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.9842
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23138
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2723
_reflns_number_gt                2320
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0695P)²+3.1129P] where P=(Fo²+2Fc²)/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         2723
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
C1 C 0.36814(4) 0.16156(4) 0.6086(2) 0.0220(3) Uani 1 1 d . . .
C2 C 0.34906(4) 0.14851(4) 0.8101(2) 0.0247(3) Uani 1 1 d . . .
H2A H 0.3596 0.1359 0.9090 0.030 Uiso 1 1 calc R . .
C3 C 0.31493(4) 0.15376(4) 0.8676(2) 0.0241(3) Uani 1 1 d . . .
H3A H 0.3025 0.1450 1.0064 0.029 Uiso 1 1 calc R . .
C13 C 0.44165(4) 0.16556(4) 0.6442(2) 0.0231(3) Uani 1 1 d . . .
C14 C 0.40223(4) 0.15246(4) 0.5374(2) 0.0219(3) Uani 1 1 d . . .
C15 C 0.39486(4) 0.12750(4) 0.3576(2) 0.0221(3) Uani 1 1 d . . .
H15A H 0.3696 0.1187 0.2746 0.027 Uiso 1 1 calc R . .
C16 C 0.42428(4) 0.11511(4) 0.2969(2) 0.0223(3) Uani 1 1 d . . .
C17 C 0.45753(4) 0.19500(4) 0.8327(2) 0.0259(3) Uani 1 1 d . . .
C19 C 0.45734(6) 0.24915(5) 1.0235(3) 0.0459(5) Uani 1 1 d . . .
H19A H 0.4475 0.2691 1.0403 0.055 Uiso 1 1 calc R . .
C110 C 0.48518(6) 0.24918(5) 1.1754(3) 0.0442(4) Uani 1 1 d . . .
H11B H 0.4938 0.2682 1.2947 0.053 Uiso 1 1 calc R . .
C111 C 0.50015(5) 0.22109(5) 1.1507(3) 0.0385(4) Uani 1 1 d . . .
C112 C 0.48634(5) 0.19352(5) 0.9762(2) 0.0308(4) Uani 1 1 d . . .
H11C H 0.4964 0.1739 0.9549 0.037 Uiso 1 1 calc R . .
C113 C 0.41753(4) 0.08816(4) 0.1030(2) 0.0231(3) Uani 1 1 d . . .
C115 C 0.37488(5) 0.05398(5) -0.1869(2) 0.0298(3) Uani 1 1 d . . .
H11D H 0.3494 0.0458 -0.2663 0.036 Uiso 1 1 calc R . .
C116 C 0.40305(5) 0.04172(5) -0.2644(2) 0.0309(4) Uani 1 1 d . . .
H11E H 0.3972 0.0258 -0.3942 0.037 Uiso 1 1 calc R . .
C117 C 0.44000(5) 0.05324(5) -0.1482(2) 0.0304(4) Uani 1 1 d . . .
H11F H 0.4599 0.0451 -0.1961 0.037 Uiso 1 1 calc R . .
C118 C 0.44754(5) 0.07681(4) 0.0384(2) 0.0284(3) Uani 1 1 d . . .
H11G H 0.4727 0.0851 0.1211 0.034 Uiso 1 1 calc R . .
N11 N 0.45996(4) 0.12673(4) 0.40986(18) 0.0271(3) Uani 1 1 d . . .
N12 N 0.46859(4) 0.15237(4) 0.57995(18) 0.0271(3) Uani 1 1 d . . .
N18 N 0.44321(4) 0.22279(4) 0.8535(2) 0.0369(3) Uani 1 1 d . . .
N114 N 0.38131(4) 0.07669(4) -0.00690(18) 0.0264(3) Uani 1 1 d . . .
H111 H 0.5196(6) 0.2201(5) 1.252(3) 0.045(5) Uiso 1 1 d . . .


_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
C1 C2 1.392(2) . ?
C1 C3 1.3930(19) 13_556 ?
C1 C14 1.4869(18) . ?
C2 C3 1.3803(19) . ?
C3 C1 1.3930(19) 13_556 ?
C13 N12 1.3361(18) . ?
C13 C14 1.4168(19) . ?
C13 C17 1.489(2) . ?
C14 C15 1.374(2) . ?
C15 C16 1.3911(19) . ?
C16 N11 1.3343(18) . ?
C16 C113 1.489(2) . ?
C17 N18 1.3413(18) . ?
C17 C112 1.389(2) . ?
C19 N18 1.339(2) . ?
C19 C110 1.377(2) . ?
C110 C111 1.372(2) . ?
C111 C112 1.383(2) . ?
C113 N114 1.3413(18) . ?
C113 C118 1.3915(19) . ?
C115 N114 1.335(2) . ?
C115 C116 1.379(2) . ?
C116 C117 1.382(2) . ?
C117 C118 1.382(2) . ?
N11 N12 1.3338(17) . ?

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
C2 C1 C3 118.54(13) . 13_556 ?
C2 C1 C14 121.02(11) . . ?
C3 C1 C14 120.13(12) 13_556 . ?
C3 C2 C1 120.62(12) . . ?
C2 C3 C1 120.84(13) . 13_556 ?
N12 C13 C14 121.73(12) . . ?
N12 C13 C17 113.53(11) . . ?
C14 C13 C17 124.73(12) . . ?
C15 C14 C13 115.62(12) . . ?
C15 C14 C1 118.37(12) . . ?
C13 C14 C1 125.94(12) . . ?
C14 C15 C16 120.05(12) . . ?
N11 C16 C15 121.69(12) . . ?
N11 C16 C113 116.58(12) . . ?
C15 C16 C113 121.73(12) . . ?
N18 C17 C112 122.68(13) . . ?
N18 C17 C13 116.90(12) . . ?
C112 C17 C13 120.41(12) . . ?
N18 C19 C110 124.05(15) . . ?
C111 C110 C19 118.49(15) . . ?
C110 C111 C112 118.94(15) . . ?
C111 C112 C17 118.88(14) . . ?
N114 C113 C118 122.74(13) . . ?
N114 C113 C16 115.43(12) . . ?
C118 C113 C16 121.81(12) . . ?
N114 C115 C116 123.94(13) . . ?
C115 C116 C117 118.22(14) . . ?
C118 C117 C116 119.12(13) . . ?
C117 C118 C113 118.66(13) . . ?
N12 N11 C16 119.20(11) . . ?
N11 N12 C13 121.57(11) . . ?
C19 N18 C17 116.94(13) . . ?
C115 N114 C113 117.32(12) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.042

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.013 418 14 ' '
2 0.333 0.667 0.031 422 14 ' '
3 0.667 0.333 0.698 422 14 ' '
_platon_squeeze_details          
;
;

