Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Dr Chen-Yu Yeh'
_publ_contact_author_address     
;
Department of Chemistry
National Chung Hsing University
Taichung
TAIWAN
;

_publ_contact_author_email       CYYEH@DRAGON.NCHU.EDU.TW

_publ_section_title              
;
Porphyrin-triarylamine conjugates: strong electronic
communication between triarylamine redox centers via the pi-conjugation
;
loop_
_publ_author_name
'Chen-Yu Yeh'
'Jung-Che Chang'
'Gene-Hsiang Lee'
'Chi-Juan Ma'
;
Shie-Ming Peng
;

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 251070'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H63 N7 Zn'
_chemical_formula_weight         1223.77

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'
Zn Zn 0.2839 1.4301 '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                   7.0958(4)
_cell_length_b                   14.3751(8)
_cell_length_c                   15.7008(10)
_cell_angle_alpha                102.799(3)
_cell_angle_beta                 93.972(4)
_cell_angle_gamma                94.086(4)
_cell_volume                     1551.80(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    all
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15547
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5456
_reflns_number_gt                4041
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.0701P)^2^+0.8719P] 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         5456
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_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
Zn Zn 0.0000 0.0000 0.0000 0.03484(18) Uani 1 2 d S . .
N1 N -0.1714(3) 0.10822(17) 0.02618(15) 0.0315(5) Uani 1 1 d . . .
N2 N 0.1896(3) 0.07103(17) 0.10125(16) 0.0321(6) Uani 1 1 d . . .
N3 N 1.4096(4) -0.23337(19) 0.28661(17) 0.0389(6) Uani 1 1 d . . .
C1 C -0.3458(4) 0.1128(2) -0.01571(19) 0.0325(7) Uani 1 1 d . . .
C2 C -0.4269(4) 0.1992(2) 0.0255(2) 0.0360(7) Uani 1 1 d . . .
H2A H -0.5463 0.2189 0.0090 0.043 Uiso 1 1 calc R . .
C3 C -0.3003(4) 0.2466(2) 0.0921(2) 0.0364(7) Uani 1 1 d . . .
H3A H -0.3138 0.3062 0.1310 0.044 Uiso 1 1 calc R . .
C4 C -0.1411(4) 0.1898(2) 0.09287(19) 0.0331(7) Uani 1 1 d . . .
C5 C 0.0199(4) 0.2145(2) 0.1532(2) 0.0345(7) Uani 1 1 d . . .
C6 C 0.1708(4) 0.1577(2) 0.15792(19) 0.0338(7) Uani 1 1 d . . .
C7 C 0.3309(4) 0.1806(2) 0.2226(2) 0.0369(7) Uani 1 1 d . . .
H7A H 0.3530 0.2361 0.2691 0.044 Uiso 1 1 calc R . .
C8 C 0.4439(4) 0.1083(2) 0.2049(2) 0.0370(7) Uani 1 1 d . . .
H8A H 0.5598 0.1033 0.2370 0.044 Uiso 1 1 calc R . .
C9 C 0.3570(4) 0.0406(2) 0.12893(19) 0.0335(7) Uani 1 1 d . . .
C10 C 0.4330(4) -0.0442(2) 0.08859(19) 0.0325(7) Uani 1 1 d . . .
C11 C 0.0353(4) 0.3116(2) 0.2149(2) 0.0347(7) Uani 1 1 d . . .
C12 C 0.1041(4) 0.3909(2) 0.1843(2) 0.0374(7) Uani 1 1 d . . .
C13 C 0.1203(4) 0.4812(2) 0.2405(2) 0.0404(7) Uani 1 1 d . . .
H13A H 0.1694 0.5346 0.2198 0.048 Uiso 1 1 calc R . .
C14 C 0.0675(4) 0.4963(2) 0.3253(2) 0.0402(7) Uani 1 1 d . . .
C15 C -0.0003(5) 0.4170(2) 0.3540(2) 0.0419(8) Uani 1 1 d . . .
H15A H -0.0368 0.4257 0.4122 0.050 Uiso 1 1 calc R . .
C16 C -0.0170(4) 0.3244(2) 0.3008(2) 0.0375(7) Uani 1 1 d . . .
C17 C 0.1614(6) 0.3799(3) 0.0923(2) 0.0527(9) Uani 1 1 d . . .
H17A H 0.2056 0.4428 0.0830 0.079 Uiso 1 1 calc R . .
H17B H 0.0521 0.3525 0.0504 0.079 Uiso 1 1 calc R . .
H17C H 0.2638 0.3374 0.0835 0.079 Uiso 1 1 calc R . .
C18 C 0.0789(6) 0.5954(2) 0.3824(2) 0.0530(9) Uani 1 1 d . . .
H18A H 0.1301 0.6415 0.3505 0.079 Uiso 1 1 calc R . .
H18B H 0.1622 0.5987 0.4357 0.079 Uiso 1 1 calc R . .
H18C H -0.0482 0.6108 0.3985 0.079 Uiso 1 1 calc R . .
C19 C -0.0910(5) 0.2405(2) 0.3368(2) 0.0496(9) Uani 1 1 d . . .
H19A H -0.1194 0.2636 0.3977 0.074 Uiso 1 1 calc R . .
H19B H 0.0054 0.1946 0.3346 0.074 Uiso 1 1 calc R . .
H19C H -0.2067 0.2090 0.3014 0.074 Uiso 1 1 calc R . .
C20 C 0.6129(4) -0.0641(2) 0.1251(2) 0.0361(7) Uani 1 1 d . . .
C21 C 0.7614(4) -0.0844(2) 0.1547(2) 0.0377(7) Uani 1 1 d . . .
C22 C 0.9294(4) -0.1192(2) 0.1883(2) 0.0350(7) Uani 1 1 d . . .
C23 C 1.0691(4) -0.0599(2) 0.2461(2) 0.0388(7) Uani 1 1 d . . .
H23A H 1.0563 0.0068 0.2639 0.047 Uiso 1 1 calc R . .
C24 C 1.2272(4) -0.0979(2) 0.2780(2) 0.0396(7) Uani 1 1 d . . .
H24A H 1.3221 -0.0566 0.3167 0.047 Uiso 1 1 calc R . .
C25 C 1.2482(4) -0.1949(2) 0.25406(19) 0.0347(7) Uani 1 1 d . . .
C26 C 1.1075(4) -0.2542(2) 0.1969(2) 0.0405(8) Uani 1 1 d . . .
H26A H 1.1187 -0.3212 0.1806 0.049 Uiso 1 1 calc R . .
C27 C 0.9526(4) -0.2169(2) 0.1639(2) 0.0400(7) Uani 1 1 d . . .
H27A H 0.8599 -0.2582 0.1239 0.048 Uiso 1 1 calc R . .
C28 C 1.5040(4) -0.1900(2) 0.3706(2) 0.0405(8) Uani 1 1 d . . .
C29 C 1.4023(5) -0.1679(3) 0.4439(2) 0.0482(8) Uani 1 1 d . . .
H29A H 1.2680 -0.1796 0.4379 0.058 Uiso 1 1 calc R . .
C30 C 1.4958(6) -0.1291(3) 0.5249(2) 0.0639(11) Uani 1 1 d . . .
H30A H 1.4256 -0.1137 0.5748 0.077 Uiso 1 1 calc R . .
C31 C 1.6901(7) -0.1124(3) 0.5346(3) 0.0759(14) Uani 1 1 d . . .
H31A H 1.7540 -0.0868 0.5910 0.091 Uiso 1 1 calc R . .
C32 C 1.7913(6) -0.1328(3) 0.4627(3) 0.0732(13) Uani 1 1 d . . .
H32A H 1.9255 -0.1208 0.4694 0.088 Uiso 1 1 calc R . .
C33 C 1.6993(5) -0.1709(3) 0.3800(2) 0.0538(9) Uani 1 1 d . . .
H33A H 1.7701 -0.1838 0.3302 0.065 Uiso 1 1 calc R . .
C34 C 1.4876(4) -0.3126(2) 0.2335(2) 0.0351(7) Uani 1 1 d . . .
C35 C 1.5709(5) -0.3801(2) 0.2715(2) 0.0432(8) Uani 1 1 d . . .
H35A H 1.5746 -0.3737 0.3331 0.052 Uiso 1 1 calc R . .
C36 C 1.6480(5) -0.4563(3) 0.2202(2) 0.0496(9) Uani 1 1 d . . .
H36A H 1.7046 -0.5019 0.2468 0.059 Uiso 1 1 calc R . .
C37 C 1.6436(5) -0.4667(2) 0.1308(2) 0.0477(9) Uani 1 1 d . . .
H37A H 1.6986 -0.5187 0.0957 0.057 Uiso 1 1 calc R . .
C38 C 1.5582(5) -0.4006(2) 0.0924(2) 0.0450(8) Uani 1 1 d . . .
H38A H 1.5520 -0.4081 0.0306 0.054 Uiso 1 1 calc R . .
C39 C 1.4819(4) -0.3237(2) 0.1435(2) 0.0399(7) Uani 1 1 d . . .
H39A H 1.4253 -0.2782 0.1166 0.048 Uiso 1 1 calc R . .
C40 C 0.5749(10) -0.4120(7) 0.5132(5) 0.141(3) Uani 1 1 d . . .
H40A H 0.5789 -0.3410 0.5156 0.169 Uiso 1 1 d . . .
N41 N 0.4787(7) -0.4530(5) 0.5751(4) 0.1102(18) Uani 0.50 1 d P A 1
C41 C 0.4787(7) -0.4530(5) 0.5751(4) 0.1102(18) Uani 0.50 1 d P A 2
H41A H 0.5027 -0.4270 0.6363 0.132 Uiso 0.50 1 calc PR A 2
C42 C 0.3467(9) -0.5333(5) 0.5420(5) 0.1001(18) Uani 1 1 d . . .
H42A H 0.2181 -0.5426 0.5590 0.120 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
Zn 0.0358(3) 0.0322(3) 0.0356(3) 0.0064(2) -0.0051(2) 0.0086(2)
N1 0.0327(13) 0.0301(13) 0.0315(14) 0.0066(11) -0.0014(10) 0.0064(10)
N2 0.0331(13) 0.0313(13) 0.0333(14) 0.0101(11) -0.0012(11) 0.0070(10)
N3 0.0372(14) 0.0437(15) 0.0349(14) 0.0061(12) -0.0036(11) 0.0136(12)
C1 0.0329(15) 0.0338(16) 0.0333(16) 0.0129(13) 0.0015(12) 0.0055(12)
C2 0.0345(16) 0.0388(17) 0.0375(17) 0.0123(14) 0.0022(13) 0.0118(13)
C3 0.0417(17) 0.0319(16) 0.0361(17) 0.0074(13) 0.0027(14) 0.0094(13)
C4 0.0354(16) 0.0330(16) 0.0321(16) 0.0094(13) 0.0008(13) 0.0062(12)
C5 0.0392(17) 0.0312(16) 0.0341(16) 0.0098(13) 0.0022(13) 0.0035(13)
C6 0.0345(16) 0.0332(16) 0.0334(16) 0.0086(13) -0.0010(13) 0.0026(12)
C7 0.0397(17) 0.0327(16) 0.0358(17) 0.0047(13) -0.0023(13) 0.0017(13)
C8 0.0335(16) 0.0392(17) 0.0365(17) 0.0078(14) -0.0064(13) 0.0024(13)
C9 0.0350(16) 0.0336(16) 0.0335(16) 0.0121(13) -0.0004(13) 0.0036(12)
C10 0.0304(15) 0.0342(16) 0.0350(16) 0.0128(13) -0.0010(12) 0.0057(12)
C11 0.0309(15) 0.0355(16) 0.0369(17) 0.0072(13) -0.0036(13) 0.0063(12)
C12 0.0362(16) 0.0355(17) 0.0409(18) 0.0080(14) 0.0040(13) 0.0079(13)
C13 0.0398(17) 0.0364(17) 0.0459(19) 0.0123(15) 0.0008(14) 0.0035(13)
C14 0.0392(17) 0.0369(17) 0.0414(18) 0.0046(14) -0.0055(14) 0.0052(13)
C15 0.0433(18) 0.0452(19) 0.0350(18) 0.0055(15) -0.0019(14) 0.0055(14)
C16 0.0373(17) 0.0394(17) 0.0347(17) 0.0079(14) -0.0027(13) 0.0039(13)
C17 0.066(2) 0.0431(19) 0.052(2) 0.0119(17) 0.0181(18) 0.0047(17)
C18 0.062(2) 0.0406(19) 0.050(2) -0.0006(16) -0.0014(17) 0.0032(17)
C19 0.063(2) 0.046(2) 0.040(2) 0.0122(16) 0.0037(16) 0.0008(17)
C20 0.0378(17) 0.0340(16) 0.0357(17) 0.0070(13) -0.0018(13) 0.0056(13)
C21 0.0355(17) 0.0382(17) 0.0397(18) 0.0100(14) -0.0024(14) 0.0076(13)
C22 0.0304(15) 0.0387(17) 0.0371(17) 0.0118(14) -0.0012(13) 0.0066(13)
C23 0.0409(17) 0.0363(17) 0.0387(18) 0.0083(14) -0.0045(14) 0.0085(13)
C24 0.0356(17) 0.0401(18) 0.0409(18) 0.0079(14) -0.0082(14) 0.0042(13)
C25 0.0349(16) 0.0374(17) 0.0325(16) 0.0091(13) 0.0005(13) 0.0072(13)
C26 0.0372(17) 0.0332(16) 0.051(2) 0.0100(15) -0.0004(15) 0.0082(13)
C27 0.0351(17) 0.0377(17) 0.0460(19) 0.0101(15) -0.0057(14) 0.0024(13)
C28 0.0415(18) 0.0424(18) 0.0370(18) 0.0070(14) -0.0050(14) 0.0131(14)
C29 0.051(2) 0.051(2) 0.043(2) 0.0101(16) 0.0011(16) 0.0152(16)
C30 0.083(3) 0.070(3) 0.037(2) 0.0031(19) 0.0004(19) 0.030(2)
C31 0.085(3) 0.080(3) 0.049(2) -0.014(2) -0.026(2) 0.038(2)
C32 0.049(2) 0.079(3) 0.074(3) -0.014(2) -0.022(2) 0.017(2)
C33 0.043(2) 0.062(2) 0.050(2) 0.0003(18) -0.0035(16) 0.0087(17)
C34 0.0300(15) 0.0383(17) 0.0369(17) 0.0085(14) -0.0005(13) 0.0063(13)
C35 0.0434(18) 0.050(2) 0.0376(18) 0.0118(15) -0.0019(14) 0.0121(15)
C36 0.0420(19) 0.047(2) 0.060(2) 0.0122(17) -0.0041(16) 0.0162(15)
C37 0.0389(18) 0.0428(19) 0.056(2) -0.0010(16) 0.0012(16) 0.0097(15)
C38 0.0474(19) 0.0453(19) 0.0386(19) 0.0020(15) 0.0054(15) 0.0018(15)
C39 0.0402(17) 0.0398(18) 0.0398(18) 0.0110(14) -0.0019(14) 0.0032(14)
C40 0.099(5) 0.239(10) 0.126(6) 0.111(7) 0.033(4) 0.060(6)
N41 0.073(3) 0.165(6) 0.110(4) 0.065(4) 0.011(3) 0.017(3)
C41 0.073(3) 0.165(6) 0.110(4) 0.065(4) 0.011(3) 0.017(3)
C42 0.082(4) 0.110(5) 0.113(5) 0.036(4) -0.001(3) 0.014(3)

_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
Zn N1 2.031(2) . ?
Zn N1 2.031(2) 2 ?
Zn N2 2.042(2) . ?
Zn N2 2.042(2) 2 ?
N1 C1 1.374(4) . ?
N1 C4 1.381(4) . ?
N2 C9 1.371(4) . ?
N2 C6 1.383(4) . ?
N3 C25 1.419(4) . ?
N3 C28 1.425(4) . ?
N3 C34 1.425(4) . ?
C1 C10 1.406(4) 2 ?
C1 C2 1.446(4) . ?
C2 C3 1.353(4) . ?
C3 C4 1.441(4) . ?
C4 C5 1.404(4) . ?
C5 C6 1.399(4) . ?
C5 C11 1.505(4) . ?
C6 C7 1.439(4) . ?
C7 C8 1.349(4) . ?
C8 C9 1.432(4) . ?
C9 C10 1.406(4) . ?
C10 C1 1.406(4) 2 ?
C10 C20 1.437(4) . ?
C11 C16 1.399(4) . ?
C11 C12 1.401(4) . ?
C12 C13 1.391(4) . ?
C12 C17 1.506(5) . ?
C13 C14 1.384(5) . ?
C14 C15 1.384(5) . ?
C14 C18 1.499(4) . ?
C15 C16 1.397(4) . ?
C16 C19 1.518(4) . ?
C20 C21 1.202(4) . ?
C21 C22 1.437(4) . ?
C22 C23 1.395(4) . ?
C22 C27 1.395(4) . ?
C23 C24 1.392(4) . ?
C24 C25 1.383(4) . ?
C25 C26 1.395(4) . ?
C26 C27 1.376(4) . ?
C28 C33 1.384(5) . ?
C28 C29 1.390(5) . ?
C29 C30 1.374(5) . ?
C30 C31 1.374(6) . ?
C31 C32 1.367(6) . ?
C32 C33 1.389(5) . ?
C34 C39 1.385(4) . ?
C34 C35 1.391(4) . ?
C35 C36 1.379(5) . ?
C36 C37 1.377(5) . ?
C37 C38 1.385(5) . ?
C38 C39 1.382(5) . ?
C40 C42 1.228(9) 2_646 ?
C40 N41 1.429(8) . ?
N41 C42 1.412(8) . ?
C42 C40 1.228(9) 2_646 ?

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
N1 Zn N1 180.00(19) . 2 ?
N1 Zn N2 90.00(9) . . ?
N1 Zn N2 90.00(9) 2 . ?
N1 Zn N2 90.00(9) . 2 ?
N1 Zn N2 90.00(9) 2 2 ?
N2 Zn N2 180.00(19) . 2 ?
C1 N1 C4 105.9(2) . . ?
C1 N1 Zn 127.04(19) . . ?
C4 N1 Zn 126.96(19) . . ?
C9 N2 C6 106.2(2) . . ?
C9 N2 Zn 126.95(19) . . ?
C6 N2 Zn 126.76(19) . . ?
C25 N3 C28 120.8(2) . . ?
C25 N3 C34 120.5(2) . . ?
C28 N3 C34 118.6(2) . . ?
N1 C1 C10 125.3(3) . 2 ?
N1 C1 C2 110.0(3) . . ?
C10 C1 C2 124.6(3) 2 . ?
C3 C2 C1 107.0(3) . . ?
C2 C3 C4 107.1(3) . . ?
N1 C4 C5 125.5(3) . . ?
N1 C4 C3 110.0(2) . . ?
C5 C4 C3 124.5(3) . . ?
C6 C5 C4 125.2(3) . . ?
C6 C5 C11 117.5(3) . . ?
C4 C5 C11 117.3(3) . . ?
N2 C6 C5 125.5(3) . . ?
N2 C6 C7 109.3(3) . . ?
C5 C6 C7 125.2(3) . . ?
C8 C7 C6 107.1(3) . . ?
C7 C8 C9 107.5(3) . . ?
N2 C9 C10 125.2(3) . . ?
N2 C9 C8 109.8(3) . . ?
C10 C9 C8 125.0(3) . . ?
C9 C10 C1 125.4(3) . 2 ?
C9 C10 C20 117.9(3) . . ?
C1 C10 C20 116.7(3) 2 . ?
C16 C11 C12 119.8(3) . . ?
C16 C11 C5 122.0(3) . . ?
C12 C11 C5 118.2(3) . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 C17 119.6(3) . . ?
C11 C12 C17 121.3(3) . . ?
C14 C13 C12 122.4(3) . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 C18 121.8(3) . . ?
C13 C14 C18 120.8(3) . . ?
C14 C15 C16 122.5(3) . . ?
C15 C16 C11 118.8(3) . . ?
C15 C16 C19 119.7(3) . . ?
C11 C16 C19 121.5(3) . . ?
C21 C20 C10 177.5(3) . . ?
C20 C21 C22 173.7(3) . . ?
C23 C22 C27 118.3(3) . . ?
C23 C22 C21 122.8(3) . . ?
C27 C22 C21 118.9(3) . . ?
C24 C23 C22 120.4(3) . . ?
C25 C24 C23 121.0(3) . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 N3 120.8(3) . . ?
C26 C25 N3 120.6(3) . . ?
C27 C26 C25 120.7(3) . . ?
C26 C27 C22 121.1(3) . . ?
C33 C28 C29 119.3(3) . . ?
C33 C28 N3 120.0(3) . . ?
C29 C28 N3 120.6(3) . . ?
C30 C29 C28 120.0(4) . . ?
C29 C30 C31 120.6(4) . . ?
C32 C31 C30 119.9(4) . . ?
C31 C32 C33 120.5(4) . . ?
C28 C33 C32 119.7(4) . . ?
C39 C34 C35 118.9(3) . . ?
C39 C34 N3 120.7(3) . . ?
C35 C34 N3 120.5(3) . . ?
C36 C35 C34 120.4(3) . . ?
C37 C36 C35 120.6(3) . . ?
C36 C37 C38 119.3(3) . . ?
C39 C38 C37 120.4(3) . . ?
C38 C39 C34 120.4(3) . . ?
C42 C40 N41 116.9(9) 2_646 . ?
C42 N41 C40 117.7(6) . . ?
C40 C42 N41 106.2(7) 2_646 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.059