# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Hongshan He'
_publ_contact_author_email       hongshan.he@sdstate.edu
loop_
_publ_author_name
'Hongshan He'
'Ashim Gurung'
'Liping Si'
'Andrew Sykes'

data_09052
_database_code_depnum_ccdc_archive 'CCDC 881302'
#TrackingRef '- 09052_revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ZnTPPBr
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H31 Br N4 Zn'
_chemical_formula_sum            'C38 H31 Br N4 Zn'
_chemical_formula_weight         688.95

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'
Br Br -0.2901 2.4595 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.1655(6)
_cell_length_b                   12.8935(10)
_cell_length_c                   16.6030(13)
_cell_angle_alpha                84.0560(10)
_cell_angle_beta                 79.6630(10)
_cell_angle_gamma                82.5750(10)
_cell_volume                     1491.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8239
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4810
_exptl_absorpt_correction_T_max  0.6434
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14215
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5259
_reflns_number_gt                4249
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII (Bruker, 2006)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2006)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2006)'
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_molecular_graphics    'Ortep-3(Farrugia, 1997)'
_computing_publication_material  'WinGX(Farrugia, 1999)'

_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^)+(0.0353P)^2^+0.9629P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5442
_refine_ls_number_parameters     408
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.5715(4) 0.3579(2) 0.07606(16) 0.0189(6) Uani 1 1 d . A 1
C2 C 0.4552(4) 0.3838(2) 0.14921(16) 0.0185(6) Uani 1 1 d D A 1
H2 H 0.3316 0.4185 0.1450 0.022 Uiso 1 1 calc RD A 1
C3 C 0.4996(4) 0.3646(2) 0.22802(15) 0.0177(6) Uani 1 1 d . A 1
C4 C 0.3720(4) 0.3900(2) 0.30202(16) 0.0221(6) Uani 1 1 d . A 1
H4 H 0.2456 0.4245 0.3059 0.026 Uiso 1 1 calc R A 1
C5 C 0.4654(4) 0.3557(2) 0.36489(16) 0.0209(6) Uani 1 1 d . A 1
H5 H 0.4167 0.3613 0.4216 0.025 Uiso 1 1 calc R A 1
C6 C 0.6530(4) 0.3089(2) 0.33059(15) 0.0179(6) Uani 1 1 d . A 1
C7 C 0.7948(4) 0.2636(2) 0.37509(15) 0.0164(6) Uani 1 1 d . A 1
C8 C 0.9752(4) 0.2174(2) 0.34041(15) 0.0176(6) Uani 1 1 d . A 1
C9 C 1.1210(4) 0.1725(2) 0.38692(16) 0.0194(6) Uani 1 1 d . A 1
H9 H 1.1123 0.1699 0.4449 0.023 Uiso 1 1 calc R A 1
C10 C 1.2732(4) 0.1345(2) 0.33290(16) 0.0204(6) Uani 1 1 d . A 1
H10 H 1.3911 0.1003 0.3457 0.024 Uiso 1 1 calc R A 1
C11 C 1.2223(4) 0.1559(2) 0.25263(15) 0.0172(6) Uani 1 1 d . A 1
C12 C 1.3392(4) 0.1313(2) 0.17857(16) 0.0172(6) Uani 1 1 d . A 1
C13 C 1.2984(4) 0.1534(2) 0.09936(16) 0.0184(6) Uani 1 1 d . A 1
C14 C 1.4205(4) 0.1260(2) 0.02466(16) 0.0205(6) Uani 1 1 d . A 1
H14 H 1.5459 0.0900 0.0198 0.025 Uiso 1 1 calc R A 1
C15 C 1.3249(4) 0.1607(2) -0.03744(16) 0.0197(6) Uani 1 1 d . A 1
H15 H 1.3708 0.1542 -0.0942 0.024 Uiso 1 1 calc R A 1
C16 C 1.1413(4) 0.2094(2) -0.00240(15) 0.0174(6) Uani 1 1 d . A 1
C17 C 0.9984(4) 0.2535(2) -0.04718(15) 0.0174(6) Uani 1 1 d . A 1
C18 C 0.8178(4) 0.2995(2) -0.01295(15) 0.0183(6) Uani 1 1 d . A 1
C19 C 0.6677(4) 0.3420(2) -0.05838(16) 0.0204(6) Uani 1 1 d . A 1
H19 H 0.6743 0.3443 -0.1162 0.024 Uiso 1 1 calc R A 1
C20 C 0.5165(4) 0.3779(2) -0.00376(16) 0.0204(6) Uani 1 1 d . A 1
H20 H 0.3966 0.4103 -0.0157 0.024 Uiso 1 1 calc R A 1
C21 C 1.0414(4) 0.2486(2) -0.13879(15) 0.0186(6) Uani 1 1 d . A 1
C22 C 1.0271(4) 0.1555(2) -0.17261(16) 0.0205(6) Uani 1 1 d . A 1
C23 C 1.0754(4) 0.1503(2) -0.25754(16) 0.0232(6) Uani 1 1 d . A 1
H23 H 1.0695 0.0863 -0.2802 0.028 Uiso 1 1 calc R A 1
C24 C 1.1316(4) 0.2357(2) -0.30954(16) 0.0239(7) Uani 1 1 d . A 1
C25 C 1.1387(4) 0.3281(2) -0.27493(17) 0.0262(7) Uani 1 1 d . A 1
H25 H 1.1734 0.3879 -0.3101 0.031 Uiso 1 1 calc R A 1
C26 C 1.0970(4) 0.3364(2) -0.19048(16) 0.0223(6) Uani 1 1 d . A 1
C27 C 1.1162(5) 0.4382(2) -0.15699(18) 0.0340(8) Uani 1 1 d . A 1
H27A H 1.2312 0.4302 -0.1317 0.051 Uiso 1 1 calc R A 1
H27B H 1.0039 0.4566 -0.1157 0.051 Uiso 1 1 calc R A 1
H27C H 1.1260 0.4940 -0.2019 0.051 Uiso 1 1 calc R A 1
C28 C 0.9551(5) 0.0625(2) -0.11955(18) 0.0278(7) Uani 1 1 d . A 1
H28A H 0.9592 0.0042 -0.1536 0.042 Uiso 1 1 calc R A 1
H28B H 0.8233 0.0815 -0.0929 0.042 Uiso 1 1 calc R A 1
H28C H 1.0358 0.0411 -0.0775 0.042 Uiso 1 1 calc R A 1
C29 C 1.1799(4) 0.2291(3) -0.40129(16) 0.0313(7) Uani 1 1 d . A 1
H29A H 1.2302 0.1569 -0.4131 0.047 Uiso 1 1 calc R A 1
H29B H 1.2762 0.2763 -0.4247 0.047 Uiso 1 1 calc R A 1
H29C H 1.0645 0.2499 -0.4257 0.047 Uiso 1 1 calc R A 1
C30 C 0.7501(4) 0.2624(2) 0.46712(15) 0.0189(6) Uani 1 1 d . A 1
C31 C 0.7417(4) 0.3550(2) 0.50560(17) 0.0233(6) Uani 1 1 d . A 1
C32 C 0.6952(4) 0.3515(3) 0.59096(17) 0.0293(7) Uani 1 1 d . A 1
H32 H 0.6871 0.4145 0.6171 0.035 Uiso 1 1 calc R A 1
C33 C 0.6604(4) 0.2599(3) 0.63875(17) 0.0314(8) Uani 1 1 d . A 1
C34 C 0.6726(4) 0.1692(3) 0.60000(17) 0.0288(7) Uani 1 1 d . A 1
H34 H 0.6507 0.1053 0.6323 0.035 Uiso 1 1 calc R A 1
C35 C 0.7160(4) 0.1683(2) 0.51469(16) 0.0217(6) Uani 1 1 d . A 1
C36 C 0.7247(5) 0.0668(2) 0.47541(18) 0.0286(7) Uani 1 1 d . A 1
H36A H 0.8583 0.0405 0.4565 0.043 Uiso 1 1 calc R A 1
H36B H 0.6567 0.0793 0.4285 0.043 Uiso 1 1 calc R A 1
H36C H 0.6647 0.0148 0.5157 0.043 Uiso 1 1 calc R A 1
C37 C 0.7831(5) 0.4568(2) 0.45655(18) 0.0303(7) Uani 1 1 d . A 1
H37A H 0.6715 0.4871 0.4321 0.045 Uiso 1 1 calc R A 1
H37B H 0.8930 0.4437 0.4129 0.045 Uiso 1 1 calc R A 1
H37C H 0.8119 0.5059 0.4927 0.045 Uiso 1 1 calc R A 1
C38 C 0.6124(5) 0.2598(3) 0.73151(18) 0.0483(10) Uani 1 1 d . A 1
H38A H 0.5406 0.2005 0.7538 0.073 Uiso 1 1 calc R A 1
H38B H 0.5349 0.3256 0.7463 0.073 Uiso 1 1 calc R A 1
H38C H 0.7307 0.2532 0.7544 0.073 Uiso 1 1 calc R A 1
N1 N 0.7553(3) 0.30997(17) 0.06949(12) 0.0167(5) Uani 1 1 d . A 1
N2 N 0.6709(3) 0.31579(17) 0.24587(12) 0.0163(5) Uani 1 1 d . A 1
N3 N 1.0403(3) 0.20692(17) 0.25785(12) 0.0163(5) Uani 1 1 d . A 1
N4 N 1.1269(3) 0.20476(17) 0.08210(12) 0.0163(5) Uani 1 1 d . A 1
Zn1 Zn 0.89540(4) 0.25724(2) 0.163887(17) 0.01597(10) Uani 1 1 d . A 1
Br1 Br 1.58240(4) 0.05692(2) 0.188148(17) 0.02120(10) Uani 0.9326(9) 1 d P A 1
Br1' Br 0.1999(5) 0.4379(3) 0.1521(2) 0.0134(12) Uiso 0.0674(9) 1 d P A 2

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
C1 0.0271(15) 0.0149(14) 0.0165(14) -0.0023(11) -0.0071(12) -0.0035(12)
C2 0.0219(14) 0.0169(14) 0.0172(14) -0.0041(11) -0.0029(11) -0.0022(11)
C3 0.0250(15) 0.0148(14) 0.0142(13) -0.0031(11) -0.0023(11) -0.0051(11)
C4 0.0239(15) 0.0223(15) 0.0201(14) -0.0071(12) -0.0015(12) -0.0017(12)
C5 0.0253(15) 0.0222(15) 0.0150(14) -0.0052(11) 0.0000(11) -0.0036(12)
C6 0.0266(15) 0.0165(14) 0.0110(13) -0.0024(11) -0.0016(11) -0.0054(12)
C7 0.0244(15) 0.0150(14) 0.0100(13) -0.0021(10) -0.0011(11) -0.0052(11)
C8 0.0272(15) 0.0151(14) 0.0112(13) -0.0003(10) -0.0038(11) -0.0055(12)
C9 0.0272(15) 0.0236(15) 0.0080(12) 0.0002(11) -0.0042(11) -0.0048(12)
C10 0.0275(15) 0.0193(15) 0.0153(14) -0.0006(11) -0.0062(12) -0.0027(12)
C11 0.0229(14) 0.0148(14) 0.0140(13) -0.0019(11) -0.0021(11) -0.0032(11)
C12 0.0198(14) 0.0156(14) 0.0166(14) -0.0033(11) -0.0031(11) -0.0015(11)
C13 0.0237(15) 0.0137(14) 0.0181(14) -0.0025(11) -0.0013(11) -0.0049(11)
C14 0.0278(15) 0.0155(14) 0.0174(14) -0.0048(11) 0.0006(12) -0.0026(12)
C15 0.0295(16) 0.0183(15) 0.0117(13) -0.0049(11) 0.0005(11) -0.0069(12)
C16 0.0283(15) 0.0147(14) 0.0098(12) -0.0017(10) -0.0008(11) -0.0077(11)
C17 0.0269(15) 0.0158(14) 0.0105(13) -0.0009(10) -0.0015(11) -0.0081(12)
C18 0.0298(16) 0.0160(14) 0.0109(13) -0.0019(11) -0.0040(11) -0.0080(12)
C19 0.0319(16) 0.0199(15) 0.0118(13) -0.0009(11) -0.0069(12) -0.0080(12)
C20 0.0277(15) 0.0198(15) 0.0161(14) -0.0003(11) -0.0085(12) -0.0054(12)
C21 0.0220(14) 0.0236(15) 0.0112(13) -0.0027(11) -0.0033(11) -0.0051(12)
C22 0.0227(15) 0.0235(15) 0.0157(14) -0.0042(11) -0.0030(11) -0.0024(12)
C23 0.0247(15) 0.0309(17) 0.0160(14) -0.0114(12) -0.0049(12) -0.0003(13)
C24 0.0197(15) 0.0408(19) 0.0116(14) -0.0059(13) -0.0022(11) -0.0018(13)
C25 0.0274(16) 0.0358(18) 0.0150(14) 0.0045(13) -0.0014(12) -0.0100(14)
C26 0.0277(16) 0.0267(16) 0.0141(13) -0.0034(12) -0.0041(12) -0.0073(13)
C27 0.054(2) 0.0301(18) 0.0209(16) 0.0009(13) -0.0059(15) -0.0177(16)
C28 0.0381(18) 0.0224(16) 0.0245(16) -0.0077(13) -0.0016(13) -0.0099(14)
C29 0.0267(16) 0.054(2) 0.0131(14) -0.0104(14) -0.0022(12) -0.0017(15)
C30 0.0193(14) 0.0269(16) 0.0109(13) -0.0049(11) -0.0038(11) 0.0001(12)
C31 0.0235(15) 0.0287(16) 0.0185(14) -0.0084(12) -0.0049(12) 0.0009(12)
C32 0.0257(16) 0.044(2) 0.0193(15) -0.0174(14) -0.0067(12) 0.0093(14)
C33 0.0208(15) 0.062(2) 0.0096(14) -0.0063(14) -0.0018(12) 0.0053(15)
C34 0.0240(16) 0.044(2) 0.0159(15) 0.0067(14) -0.0035(12) -0.0041(14)
C35 0.0207(14) 0.0289(16) 0.0147(14) 0.0013(12) -0.0022(11) -0.0030(12)
C36 0.0369(18) 0.0271(17) 0.0237(16) 0.0067(13) -0.0101(13) -0.0110(14)
C37 0.0390(19) 0.0259(17) 0.0287(17) -0.0130(13) -0.0080(14) -0.0018(14)
C38 0.0339(19) 0.096(3) 0.0107(15) -0.0093(17) -0.0038(14) 0.0124(19)
N1 0.0244(12) 0.0166(12) 0.0092(11) -0.0021(9) -0.0024(9) -0.0033(10)
N2 0.0213(12) 0.0171(12) 0.0107(11) -0.0026(9) -0.0022(9) -0.0028(9)
N3 0.0223(12) 0.0172(12) 0.0093(11) -0.0020(9) -0.0016(9) -0.0023(9)
N4 0.0214(12) 0.0175(12) 0.0103(11) -0.0016(9) -0.0033(9) -0.0023(9)
Zn1 0.02311(18) 0.01553(18) 0.00913(16) -0.00238(12) -0.00224(12) -0.00120(13)
Br1 0.02228(16) 0.02412(18) 0.01626(16) -0.00609(12) -0.00337(12) 0.00458(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
C1 N1 1.372(3) . ?
C1 C2 1.389(4) . ?
C1 C20 1.438(4) . ?
C2 C3 1.392(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.372(3) . ?
C3 C4 1.434(4) . ?
C4 C5 1.346(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.443(4) . ?
C5 H5 0.9500 . ?
C6 N2 1.384(3) . ?
C6 C7 1.395(4) . ?
C7 C8 1.400(4) . ?
C7 C30 1.503(3) . ?
C8 N3 1.381(3) . ?
C8 C9 1.436(4) . ?
C9 C10 1.355(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.435(4) . ?
C10 H10 0.9500 . ?
C11 N3 1.375(3) . ?
C11 C12 1.399(4) . ?
C12 C13 1.391(4) . ?
C12 Br1 1.902(3) . ?
C13 N4 1.381(3) . ?
C13 C14 1.432(4) . ?
C14 C15 1.346(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.432(4) . ?
C15 H15 0.9500 . ?
C16 N4 1.384(3) . ?
C16 C17 1.399(4) . ?
C17 C18 1.399(4) . ?
C17 C21 1.503(3) . ?
C18 N1 1.377(3) . ?
C18 C19 1.442(4) . ?
C19 C20 1.347(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.401(4) . ?
C21 C26 1.403(4) . ?
C22 C23 1.397(4) . ?
C22 C28 1.502(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 C29 1.509(4) . ?
C25 C26 1.393(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.509(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.401(4) . ?
C30 C35 1.402(4) . ?
C31 C32 1.394(4) . ?
C31 C37 1.506(4) . ?
C32 C33 1.377(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 C38 1.517(4) . ?
C34 C35 1.396(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.511(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1 Zn1 2.023(2) . ?
N2 Zn1 2.031(2) . ?
N3 Zn1 2.032(2) . ?
N4 Zn1 2.036(2) . ?

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 C1 C2 124.9(2) . . ?
N1 C1 C20 110.2(2) . . ?
C2 C1 C20 124.8(3) . . ?
C1 C2 C3 127.2(3) . . ?
C1 C2 H2 116.4 . . ?
C3 C2 H2 116.4 . . ?
N2 C3 C2 124.5(2) . . ?
N2 C3 C4 110.4(2) . . ?
C2 C3 C4 125.1(3) . . ?
C5 C4 C3 106.9(2) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
C4 C5 C6 107.6(2) . . ?
C4 C5 H5 126.2 . . ?
C6 C5 H5 126.2 . . ?
N2 C6 C7 125.0(2) . . ?
N2 C6 C5 109.2(2) . . ?
C7 C6 C5 125.9(2) . . ?
C6 C7 C8 124.8(2) . . ?
C6 C7 C30 117.8(2) . . ?
C8 C7 C30 117.4(2) . . ?
N3 C8 C7 126.1(2) . . ?
N3 C8 C9 109.7(2) . . ?
C7 C8 C9 124.2(2) . . ?
C10 C9 C8 107.3(2) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
C9 C10 C11 106.9(2) . . ?
C9 C10 H10 126.6 . . ?
C11 C10 H10 126.6 . . ?
N3 C11 C12 123.8(2) . . ?
N3 C11 C10 110.2(2) . . ?
C12 C11 C10 126.0(2) . . ?
C13 C12 C11 128.0(2) . . ?
C13 C12 Br1 116.38(19) . . ?
C11 C12 Br1 115.62(19) . . ?
N4 C13 C12 123.5(2) . . ?
N4 C13 C14 109.8(2) . . ?
C12 C13 C14 126.7(3) . . ?
C15 C14 C13 107.3(2) . . ?
C15 C14 H14 126.4 . . ?
C13 C14 H14 126.4 . . ?
C14 C15 C16 107.6(2) . . ?
C14 C15 H15 126.2 . . ?
C16 C15 H15 126.2 . . ?
N4 C16 C17 125.6(2) . . ?
N4 C16 C15 109.5(2) . . ?
C17 C16 C15 124.9(2) . . ?
C18 C17 C16 125.0(2) . . ?
C18 C17 C21 117.7(2) . . ?
C16 C17 C21 117.3(2) . . ?
N1 C18 C17 125.2(2) . . ?
N1 C18 C19 109.5(2) . . ?
C17 C18 C19 125.3(2) . . ?
C20 C19 C18 107.4(2) . . ?
C20 C19 H19 126.3 . . ?
C18 C19 H19 126.3 . . ?
C19 C20 C1 106.8(2) . . ?
C19 C20 H20 126.6 . . ?
C1 C20 H20 126.6 . . ?
C22 C21 C26 119.9(2) . . ?
C22 C21 C17 119.6(2) . . ?
C26 C21 C17 120.5(2) . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 C28 119.6(3) . . ?
C21 C22 C28 121.2(2) . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 117.9(2) . . ?
C23 C24 C29 121.1(3) . . ?
C25 C24 C29 121.0(3) . . ?
C24 C25 C26 122.4(3) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C21 118.7(3) . . ?
C25 C26 C27 119.4(3) . . ?
C21 C26 C27 121.9(2) . . ?
C31 C30 C35 119.8(2) . . ?
C31 C30 C7 120.3(2) . . ?
C35 C30 C7 119.8(2) . . ?
C32 C31 C30 118.8(3) . . ?
C32 C31 C37 120.0(3) . . ?
C30 C31 C37 121.2(2) . . ?
C33 C32 C31 122.3(3) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 118.2(3) . . ?
C32 C33 C38 120.4(3) . . ?
C34 C33 C38 121.4(3) . . ?
C33 C34 C35 122.0(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C30 118.9(3) . . ?
C34 C35 C36 119.7(3) . . ?
C30 C35 C36 121.3(2) . . ?
C1 N1 C18 106.0(2) . . ?
C1 N1 Zn1 126.07(17) . . ?
C18 N1 Zn1 127.80(18) . . ?
C3 N2 C6 105.9(2) . . ?
C3 N2 Zn1 126.24(17) . . ?
C6 N2 Zn1 127.73(18) . . ?
C11 N3 C8 105.9(2) . . ?
C11 N3 Zn1 127.38(16) . . ?
C8 N3 Zn1 126.74(18) . . ?
C13 N4 C16 105.8(2) . . ?
C13 N4 Zn1 127.38(17) . . ?
C16 N4 Zn1 126.78(18) . . ?
N1 Zn1 N2 90.89(9) . . ?
N1 Zn1 N3 178.66(9) . . ?
N2 Zn1 N3 89.54(8) . . ?
N1 Zn1 N4 89.59(8) . . ?
N2 Zn1 N4 177.22(9) . . ?
N3 Zn1 N4 89.92(8) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.068