#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:06:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180374 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/43/7204307.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7204307
loop_
_publ_author_name
'Screen, Thomas E. O.'
'Blake, Iain M.'
'Rees, Leigh H.'
'Clegg, William'
'Borwick, Simon J.'
'Anderson, Harry L.'
_publ_section_title
;
 Making conjugated connections to porphyrins: a comparison of alkyne,
 alkene, imine and azo links
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              320
_journal_paper_doi               10.1039/b109915a
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C57.75 H65 N6 Zn'
_chemical_formula_structural     'C57.75 H65 N6 Zn'
_chemical_formula_sum            'C57.75 H65 N6 Zn'
_chemical_formula_weight         908.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                97.162(6)
_cell_angle_beta                 97.805(6)
_cell_angle_gamma                103.870(6)
_cell_formula_units_Z            2
_cell_length_a                   12.780(8)
_cell_length_b                   14.281(7)
_cell_length_c                   14.546(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2519(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9336
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.7506
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             967
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9331
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_obs          0.0702
_refine_ls_shift/esd_max         -0.042
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1167P)²+3.7113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2092
_refine_ls_wR_factor_obs         0.1925
_reflns_number_observed          7413
_reflns_number_total             9336
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b109915a.txt
_cod_data_source_block           str32
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+3.7113P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+3.7113P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2519.2(2)
_cod_database_code               7204307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.43912(3) 0.47741(3) 0.32073(3) 0.01940(15) Uani 1 d . .
N1 N 0.3242(2) 0.5039(2) 0.3955(2) 0.0205(6) Uani 1 d . .
C2 C 0.2965(3) 0.4637(3) 0.4713(3) 0.0227(8) Uani 1 d . .
C3 C 0.2160(3) 0.5046(3) 0.5072(3) 0.0279(9) Uani 1 d . .
H3 H 0.1842(3) 0.4895(3) 0.5591(3) 0.033 Uiso 1 calc R .
C4 C 0.1946(3) 0.5689(3) 0.4525(3) 0.0258(8) Uani 1 d . .
H4 H 0.1445(3) 0.6060(3) 0.4588(3) 0.031 Uiso 1 calc R .
C5 C 0.2630(3) 0.5698(3) 0.3825(3) 0.0207(7) Uani 1 d . .
C6 C 0.2705(3) 0.6311(3) 0.3153(3) 0.0208(7) Uani 1 d . .
C7 C 0.2030(3) 0.7037(3) 0.3170(3) 0.0226(8) Uani 1 d . .
C8 C 0.0920(3) 0.6765(3) 0.2831(3) 0.0257(8) Uani 1 d . .
H8 H 0.0574(3) 0.6116(3) 0.2580(3) 0.031 Uiso 1 calc R .
C9 C 0.0309(3) 0.7460(3) 0.2864(3) 0.0272(8) Uani 1 d . .
C10 C -0.0914(3) 0.7155(4) 0.2473(3) 0.0389(11) Uani 1 d . .
C11 C -0.1127(5) 0.6716(7) 0.1450(4) 0.080(2) Uani 1 d . .
H11A H -0.0814(41) 0.6169(26) 0.1372(6) 0.120 Uiso 1 calc R .
H11B H -0.0802(41) 0.7198(13) 0.1096(7) 0.120 Uiso 1 calc R .
H11C H -0.1902(5) 0.6499(40) 0.1228(11) 0.120 Uiso 1 calc R .
C12 C -0.1465(5) 0.6322(5) 0.2972(5) 0.070(2) Uani 1 d . .
H12A H -0.1143(28) 0.5784(15) 0.2870(29) 0.106 Uiso 1 calc R .
H12B H -0.2234(8) 0.6108(25) 0.2722(25) 0.106 Uiso 1 calc R .
H12C H -0.1362(35) 0.6556(12) 0.3635(7) 0.106 Uiso 1 calc R .
C13 C -0.1466(5) 0.7946(6) 0.2627(8) 0.124(4) Uani 1 d . .
H13A H -0.2218(19) 0.7716(21) 0.2326(53) 0.186 Uiso 1 calc R .
H13B H -0.1109(44) 0.8497(25) 0.2365(52) 0.186 Uiso 1 calc R .
H13C H -0.1429(61) 0.8138(42) 0.3289(9) 0.186 Uiso 1 calc R .
C14 C 0.0842(3) 0.8406(3) 0.3256(3) 0.0259(8) Uani 1 d . .
H14 H 0.0443(3) 0.8872(3) 0.3281(3) 0.031 Uiso 1 calc R .
C15 C 0.1960(3) 0.8699(3) 0.3620(3) 0.0226(8) Uani 1 d . .
C16 C 0.2500(3) 0.9768(3) 0.4057(3) 0.0276(9) Uani 1 d . .
C17 C 0.1873(4) 1.0104(3) 0.4799(3) 0.0392(11) Uani 1 d . .
H17A H 0.1862(24) 0.9696(16) 0.5277(13) 0.059 Uiso 1 calc R .
H17B H 0.1137(9) 1.0056(24) 0.4510(6) 0.059 Uiso 1 calc R .
H17C H 0.2227(16) 1.0770(9) 0.5078(17) 0.059 Uiso 1 calc R .
C18 C 0.2500(4) 1.0397(3) 0.3282(3) 0.0381(10) Uani 1 d . .
H18A H 0.2837(25) 1.1069(4) 0.3549(5) 0.057 Uiso 1 calc R .
H18B H 0.1760(4) 1.0330(19) 0.2988(16) 0.057 Uiso 1 calc R .
H18C H 0.2902(23) 1.0187(16) 0.2820(12) 0.057 Uiso 1 calc R .
C19 C 0.3686(4) 0.9912(3) 0.4538(4) 0.0426(12) Uani 1 d . .
H19A H 0.3699(5) 0.9502(20) 0.5013(18) 0.064 Uiso 1 calc R .
H19B H 0.3989(10) 1.0584(6) 0.4824(22) 0.064 Uiso 1 calc R .
H19C H 0.4110(8) 0.9740(26) 0.4080(6) 0.064 Uiso 1 calc R .
C20 C 0.2538(3) 0.8000(3) 0.3560(3) 0.0232(8) Uani 1 d . .
H20 H 0.3287(3) 0.8179(3) 0.3787(3) 0.028 Uiso 1 calc R .
C21 C 0.3384(3) 0.6339(3) 0.2483(3) 0.0211(7) Uani 1 d . .
C22 C 0.3359(3) 0.6894(3) 0.1739(3) 0.0249(8) Uani 1 d . .
H22 H 0.2906(3) 0.7304(3) 0.1631(3) 0.030 Uiso 1 calc R .
C23 C 0.4101(3) 0.6723(3) 0.1221(3) 0.0248(8) Uani 1 d . .
H23 H 0.4258(3) 0.6985(3) 0.0686(3) 0.030 Uiso 1 calc R .
C24 C 0.4611(3) 0.6051(3) 0.1656(3) 0.0199(7) Uani 1 d . .
N25 N 0.4164(2) 0.5823(2) 0.2419(2) 0.0199(6) Uani 1 d . .
C26 C 0.5420(3) 0.5640(3) 0.1334(2) 0.0197(7) Uani 1 d . .
N27 N 0.5924(2) 0.5888(2) 0.0563(2) 0.0211(6) Uani 1 d . .
N28 N 0.5881(3) 0.6681(2) 0.0291(2) 0.0250(7) Uani 1 d . .
C29 C 0.6401(3) 0.6835(3) -0.0497(3) 0.0237(8) Uani 1 d . .
C30 C 0.6221(3) 0.7606(3) -0.0928(3) 0.0303(9) Uani 1 d . .
H30 H 0.5794(3) 0.7990(3) -0.0689(3) 0.036 Uiso 1 calc R .
C31 C 0.6672(4) 0.7806(4) -0.1711(3) 0.0378(10) Uani 1 d . .
H31 H 0.6542(4) 0.8319(4) -0.2006(3) 0.045 Uiso 1 calc R .
C32 C 0.7313(4) 0.7251(4) -0.2057(3) 0.0385(11) Uani 1 d . .
H32 H 0.7621(4) 0.7390(4) -0.2584(3) 0.046 Uiso 1 calc R .
C33 C 0.7502(3) 0.6486(3) -0.1626(3) 0.0326(9) Uani 1 d . .
H33 H 0.7943(3) 0.6116(3) -0.1862(3) 0.039 Uiso 1 calc R .
C34 C 0.7046(3) 0.6265(3) -0.0849(3) 0.0271(8) Uani 1 d . .
H34 H 0.7167(3) 0.5743(3) -0.0565(3) 0.033 Uiso 1 calc R .
C35 C 0.5779(3) 0.4874(3) 0.1680(3) 0.0198(7) Uani 1 d . .
C36 C 0.6499(3) 0.4385(3) 0.1259(3) 0.0260(8) Uani 1 d . .
H36 H 0.6801(3) 0.4520(3) 0.0728(3) 0.031 Uiso 1 calc R .
C37 C 0.6656(3) 0.3701(3) 0.1769(3) 0.0263(8) Uani 1 d . .
H37 H 0.7082(3) 0.3268(3) 0.1658(3) 0.032 Uiso 1 calc R .
C38 C 0.6043(3) 0.3757(3) 0.2526(3) 0.0216(8) Uani 1 d . .
N39 N 0.5518(2) 0.4487(2) 0.2447(2) 0.0191(6) Uani 1 d . .
C40 C 0.5978(3) 0.3148(3) 0.3197(3) 0.0216(8) Uani 1 d . .
C41 C 0.6596(3) 0.2381(3) 0.3109(3) 0.0236(8) Uani 1 d . .
C42 C 0.7726(3) 0.2635(3) 0.3346(3) 0.0240(8) Uani 1 d . .
H42 H 0.8097(3) 0.3276(3) 0.3607(3) 0.029 Uiso 1 calc R .
C43 C 0.8312(3) 0.1942(3) 0.3196(3) 0.0257(8) Uani 1 d . .
C44 C 0.9553(3) 0.2241(3) 0.3457(3) 0.0328(9) Uani 1 d . .
C45 C 0.9886(4) 0.2596(5) 0.4518(4) 0.061(2) Uani 1 d . .
H45A H 1.0670(5) 0.2773(34) 0.4683(6) 0.092 Uiso 1 calc R .
H45B H 0.9581(32) 0.2082(12) 0.4848(4) 0.092 Uiso 1 calc R .
H45C H 0.9618(33) 0.3154(21) 0.4689(6) 0.092 Uiso 1 calc R .
C46 C 1.0049(4) 0.3098(4) 0.2977(5) 0.058(2) Uani 1 d . .
H46A H 1.0825(7) 0.3308(21) 0.3189(24) 0.088 Uiso 1 calc R .
H46B H 0.9731(26) 0.3629(12) 0.3133(25) 0.088 Uiso 1 calc R .
H46C H 0.9900(31) 0.2893(10) 0.2308(5) 0.088 Uiso 1 calc R .
C47 C 1.0078(5) 0.1429(4) 0.3209(5) 0.063(2) Uani 1 d . .
H47A H 1.0858(5) 0.1669(10) 0.3382(30) 0.094 Uiso 1 calc R .
H47B H 0.9890(31) 0.1197(23) 0.2544(7) 0.094 Uiso 1 calc R .
H47C H 0.9821(29) 0.0903(15) 0.3542(25) 0.094 Uiso 1 calc R .
C48 C 0.7725(3) 0.0994(3) 0.2807(3) 0.0289(9) Uani 1 d . .
H48 H 0.8106(3) 0.0522(3) 0.2709(3) 0.035 Uiso 1 calc R .
C49 C 0.6590(3) 0.0718(3) 0.2556(3) 0.0280(9) Uani 1 d . .
C50 C 0.5991(4) -0.0340(3) 0.2099(3) 0.0355(10) Uani 1 d . .
C51 C 0.6524(6) -0.0663(4) 0.1294(4) 0.065(2) Uani 1 d . .
H51A H 0.6528(35) -0.0221(20) 0.0848(17) 0.098 Uiso 1 calc R .
H51B H 0.6122(23) -0.1311(14) 0.0992(21) 0.098 Uiso 1 calc R .
H51C H 0.7263(14) -0.0664(33) 0.1531(6) 0.098 Uiso 1 calc R .
C52 C 0.6037(5) -0.1008(4) 0.2825(4) 0.0522(14) Uani 1 d . .
H52A H 0.5664(29) -0.1668(6) 0.2540(8) 0.078 Uiso 1 calc R .
H52B H 0.5689(29) -0.0808(19) 0.3333(14) 0.078 Uiso 1 calc R .
H52C H 0.6787(5) -0.0970(23) 0.3063(21) 0.078 Uiso 1 calc R .
C53 C 0.4787(5) -0.0441(4) 0.1715(5) 0.064(2) Uani 1 d . .
H53A H 0.4737(5) -0.0010(26) 0.1264(25) 0.097 Uiso 1 calc R .
H53B H 0.4423(10) -0.0274(33) 0.2223(6) 0.097 Uiso 1 calc R .
H53C H 0.4446(11) -0.1104(9) 0.1417(30) 0.097 Uiso 1 calc R .
C54 C 0.6035(3) 0.1428(3) 0.2732(3) 0.0269(8) Uani 1 d . .
H54 H 0.5274(3) 0.1259(3) 0.2594(3) 0.032 Uiso 1 calc R .
C55 C 0.5342(3) 0.3160(3) 0.3902(3) 0.0208(7) Uani 1 d . .
C56 C 0.5316(3) 0.2566(3) 0.4629(3) 0.0257(8) Uani 1 d . .
H56 H 0.5709(3) 0.2103(3) 0.4710(3) 0.031 Uiso 1 calc R .
C57 C 0.4622(3) 0.2801(3) 0.5167(3) 0.0267(8) Uani 1 d . .
H57 H 0.4450(3) 0.2542(3) 0.5700(3) 0.032 Uiso 1 calc R .
C58 C 0.4190(3) 0.3531(3) 0.4771(3) 0.0210(7) Uani 1 d . .
N59 N 0.4657(2) 0.3750(2) 0.4009(2) 0.0215(6) Uani 1 d . .
C60 C 0.3415(3) 0.3949(3) 0.5097(3) 0.0245(8) Uani 1 d . .
H60 H 0.3167(3) 0.3749(3) 0.5632(3) 0.029 Uiso 1 calc R .
C91 C 0.9265(12) 0.5216(10) -0.0792(11) 0.102(4) Uani 0.50 d PDU .
C92 C 0.8912(7) 0.4566(8) -0.0455(8) 0.062(3) Uani 0.50 d PDU .
C93 C 0.9637(9) 0.4503(11) 0.0052(8) 0.097(4) Uani 0.50 d PDU .
C94 C 0.9268(15) 0.3897(9) 0.0437(11) 0.111(5) Uani 0.50 d PDU .
C95 C 0.9396(16) 0.4276(13) 0.1189(12) 0.103(5) Uani 0.50 d PDU .
C101 C 0.7838(16) 0.1813(23) 0.0303(21) 0.097(6) Uani 0.25 d PDU .
C102 C 0.8090(17) 0.1410(21) -0.0314(16) 0.113(7) Uani 0.25 d PDU .
C103 C 0.8856(17) 0.1226(20) 0.0012(21) 0.118(7) Uani 0.25 d PDU .
C104 C 0.8791(24) 0.0475(18) -0.0386(30) 0.124(8) Uani 0.25 d PDU .
C105 C 0.9657(28) 0.0399(25) -0.0248(31) 0.123(8) Uani 0.25 d PDU .
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'
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
N39 Zn1 N1 178.92(12) . . ?
N39 Zn1 N59 89.73(12) . . ?
N1 Zn1 N59 90.08(12) . . ?
N39 Zn1 N25 89.76(12) . . ?
N1 Zn1 N25 90.45(12) . . ?
N59 Zn1 N25 178.52(13) . . ?
C2 N1 C5 106.7(3) . . ?
C2 N1 Zn1 126.5(2) . . ?
C5 N1 Zn1 126.8(2) . . ?
N1 C2 C60 125.4(3) . . ?
N1 C2 C3 109.6(3) . . ?
C60 C2 C3 125.0(4) . . ?
C4 C3 C2 107.5(3) . . ?
C3 C4 C5 107.2(3) . . ?
N1 C5 C6 125.5(3) . . ?
N1 C5 C4 109.0(3) . . ?
C6 C5 C4 125.4(3) . . ?
C21 C6 C5 125.8(3) . . ?
C21 C6 C7 116.5(3) . . ?
C5 C6 C7 117.7(3) . . ?
C8 C7 C20 119.6(3) . . ?
C8 C7 C6 121.9(3) . . ?
C20 C7 C6 118.5(3) . . ?
C7 C8 C9 120.5(4) . . ?
C14 C9 C8 118.1(4) . . ?
C14 C9 C10 121.8(4) . . ?
C8 C9 C10 120.1(4) . . ?
C13 C10 C11 110.8(6) . . ?
C13 C10 C9 114.0(4) . . ?
C11 C10 C9 111.0(4) . . ?
C13 C10 C12 107.1(6) . . ?
C11 C10 C12 105.1(5) . . ?
C9 C10 C12 108.4(4) . . ?
C9 C14 C15 122.6(3) . . ?
C20 C15 C14 117.7(3) . . ?
C20 C15 C16 122.6(3) . . ?
C14 C15 C16 119.7(3) . . ?
C18 C16 C17 109.9(3) . . ?
C18 C16 C15 108.9(3) . . ?
C17 C16 C15 110.1(3) . . ?
C18 C16 C19 108.6(4) . . ?
C17 C16 C19 107.6(4) . . ?
C15 C16 C19 111.7(3) . . ?
C15 C20 C7 121.4(3) . . ?
N25 C21 C6 125.9(4) . . ?
N25 C21 C22 109.5(3) . . ?
C6 C21 C22 124.6(3) . . ?
C23 C22 C21 108.0(3) . . ?
C22 C23 C24 106.4(3) . . ?
N25 C24 C26 123.3(3) . . ?
N25 C24 C23 110.0(3) . . ?
C26 C24 C23 126.6(3) . . ?
C24 N25 C21 106.0(3) . . ?
C24 N25 Zn1 128.1(2) . . ?
C21 N25 Zn1 125.3(3) . . ?
C35 C26 N27 110.0(3) . . ?
C35 C26 C24 125.4(3) . . ?
N27 C26 C24 124.4(3) . . ?
N28 N27 C26 118.4(3) . . ?
N27 N28 C29 112.8(3) . . ?
C30 C29 C34 120.1(4) . . ?
C30 C29 N28 115.4(4) . . ?
C34 C29 N28 124.5(4) . . ?
C31 C30 C29 120.0(4) . . ?
C32 C31 C30 120.1(4) . . ?
C31 C32 C33 120.2(4) . . ?
C34 C33 C32 120.7(4) . . ?
C33 C34 C29 118.9(4) . . ?
N39 C35 C26 126.4(3) . . ?
N39 C35 C36 109.5(3) . . ?
C26 C35 C36 124.1(3) . . ?
C37 C36 C35 107.4(3) . . ?
C36 C37 C38 107.3(3) . . ?
N39 C38 C40 126.5(3) . . ?
N39 C38 C37 108.7(3) . . ?
C40 C38 C37 124.7(3) . . ?
C35 N39 C38 107.0(3) . . ?
C35 N39 Zn1 126.3(2) . . ?
C38 N39 Zn1 126.0(2) . . ?
C38 C40 C55 125.3(3) . . ?
C38 C40 C41 116.2(3) . . ?
C55 C40 C41 118.4(3) . . ?
C54 C41 C42 120.1(3) . . ?
C54 C41 C40 119.3(3) . . ?
C42 C41 C40 120.5(3) . . ?
C41 C42 C43 120.8(4) . . ?
C48 C43 C42 117.6(4) . . ?
C48 C43 C44 122.6(3) . . ?
C42 C43 C44 119.7(4) . . ?
C47 C44 C43 113.8(4) . . ?
C47 C44 C45 107.6(5) . . ?
C43 C44 C45 109.6(4) . . ?
C47 C44 C46 108.1(4) . . ?
C43 C44 C46 110.8(4) . . ?
C45 C44 C46 106.7(5) . . ?
C43 C48 C49 122.9(4) . . ?
C54 C49 C48 117.6(4) . . ?
C54 C49 C50 122.1(4) . . ?
C48 C49 C50 120.3(3) . . ?
C51 C50 C52 109.4(4) . . ?
C51 C50 C53 108.2(5) . . ?
C52 C50 C53 108.0(5) . . ?
C51 C50 C49 110.1(4) . . ?
C52 C50 C49 109.4(4) . . ?
C53 C50 C49 111.7(4) . . ?
C41 C54 C49 120.9(4) . . ?
N59 C55 C40 124.8(4) . . ?
N59 C55 C56 109.7(3) . . ?
C40 C55 C56 125.5(3) . . ?
C57 C56 C55 107.2(3) . . ?
C56 C57 C58 107.2(3) . . ?
N59 C58 C60 124.5(3) . . ?
N59 C58 C57 109.6(3) . . ?
C60 C58 C57 125.9(4) . . ?
C58 N59 C55 106.3(3) . . ?
C58 N59 Zn1 126.4(2) . . ?
C55 N59 Zn1 127.3(3) . . ?
C58 C60 C2 126.9(4) . . ?
C92 C91 C93 91.6(10) . 2_765 ?
C92 C91 C93 38.3(6) . . ?
C93 C91 C93 54.1(10) 2_765 . ?
C92 C91 C95 135.8(12) . 2_765 ?
C93 C91 C95 60.9(8) 2_765 2_765 ?
C93 C91 C95 102.6(10) . 2_765 ?
C92 C91 C94 126.8(9) . 2_765 ?
C93 C91 C94 35.4(5) 2_765 2_765 ?
C93 C91 C94 88.8(8) . 2_765 ?
C95 C91 C94 34.2(4) 2_765 2_765 ?
C91 C92 C93 103.5(11) . . ?
C91 C92 C94 141.5(5) . . ?
C93 C92 C94 38.2(6) . . ?
C91 C92 C93 53.4(9) . 2_765 ?
C93 C92 C93 51.1(10) . 2_765 ?
C94 C92 C93 88.3(7) . 2_765 ?
C94 C93 C92 103.5(11) . . ?
C94 C93 C93 156.4(15) . 2_765 ?
C92 C93 C93 93.9(10) . 2_765 ?
C94 C93 C91 90.6(9) . 2_765 ?
C92 C93 C91 161.6(15) . 2_765 ?
C93 C93 C91 69.5(10) 2_765 2_765 ?
C94 C93 C91 141.6(5) . . ?
C92 C93 C91 38.3(6) . . ?
C93 C93 C91 56.4(9) 2_765 . ?
C91 C93 C91 125.9(10) 2_765 . ?
C94 C93 C95 38.2(6) . . ?
C92 C93 C95 116.6(12) . . ?
C93 C93 C95 119.2(14) 2_765 . ?
C91 C93 C95 68.1(10) 2_765 . ?
C91 C93 C95 138.9(12) . . ?
C94 C93 C92 125.5(9) . 2_765 ?
C92 C93 C92 128.9(10) . 2_765 ?
C93 C93 C92 35.0(5) 2_765 2_765 ?
C91 C93 C92 35.0(5) 2_765 2_765 ?
C91 C93 C92 91.1(8) . 2_765 ?
C95 C93 C92 97.1(9) . 2_765 ?
C95 C94 C93 103.5(11) . . ?
C95 C94 C92 116.6(12) . . ?
C93 C94 C92 38.2(6) . . ?
C95 C94 C91 69.7(12) . 2_765 ?
C93 C94 C91 54.0(9) . 2_765 ?
C92 C94 C91 91.6(7) . 2_765 ?
C94 C95 C93 38.3(6) . . ?
C94 C95 C91 76.1(11) . 2_765 ?
C93 C95 C91 51.0(7) . 2_765 ?
C102 C101 C103 38.2(6) . . ?
C101 C102 C103 103.5(11) . . ?
C101 C102 C104 131.5(21) . . ?
C103 C102 C104 38.3(6) . . ?
C102 C103 C104 103.5(11) . . ?
C102 C103 C101 38.2(6) . . ?
C104 C103 C101 131.5(21) . . ?
C102 C103 C105 138.9(14) . . ?
C104 C103 C105 38.2(6) . . ?
C101 C103 C105 167.2(27) . . ?
C103 C104 C105 103.5(11) . . ?
C103 C104 C102 38.2(6) . . ?
C105 C104 C102 138.9(14) . . ?
C104 C105 C105 137.5(51) . 2_755 ?
C104 C105 C103 38.2(6) . . ?
C105 C105 C103 142.9(42) 2_755 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N39 2.017(3) . ?
Zn1 N1 2.020(3) . ?
Zn1 N59 2.042(3) . ?
Zn1 N25 2.047(3) . ?
N1 C2 1.355(5) . ?
N1 C5 1.374(4) . ?
C2 C60 1.389(5) . ?
C2 C3 1.425(5) . ?
C3 C4 1.339(6) . ?
C4 C5 1.428(5) . ?
C5 C6 1.389(5) . ?
C6 C21 1.388(5) . ?
C6 C7 1.500(5) . ?
C7 C8 1.380(5) . ?
C7 C20 1.383(5) . ?
C8 C9 1.402(5) . ?
C9 C14 1.369(6) . ?
C9 C10 1.525(6) . ?
C10 C13 1.479(8) . ?
C10 C11 1.503(8) . ?
C10 C12 1.546(8) . ?
C14 C15 1.397(5) . ?
C15 C20 1.378(5) . ?
C15 C16 1.532(5) . ?
C16 C18 1.526(6) . ?
C16 C17 1.526(6) . ?
C16 C19 1.535(6) . ?
C21 N25 1.380(4) . ?
C21 C22 1.420(5) . ?
C22 C23 1.337(5) . ?
C23 C24 1.444(5) . ?
C24 N25 1.356(5) . ?
C24 C26 1.410(5) . ?
C26 C35 1.405(5) . ?
C26 N27 1.408(5) . ?
N27 N28 1.257(5) . ?
N28 C29 1.415(5) . ?
C29 C30 1.383(6) . ?
C29 C34 1.393(6) . ?
C30 C31 1.375(6) . ?
C31 C32 1.371(7) . ?
C32 C33 1.378(7) . ?
C33 C34 1.377(6) . ?
C35 N39 1.352(5) . ?
C35 C36 1.437(5) . ?
C36 C37 1.335(6) . ?
C37 C38 1.440(5) . ?
C38 N39 1.376(4) . ?
C38 C40 1.384(6) . ?
C40 C55 1.392(5) . ?
C40 C41 1.500(5) . ?
C41 C54 1.382(6) . ?
C41 C42 1.385(5) . ?
C42 C43 1.390(5) . ?
C43 C48 1.387(6) . ?
C43 C44 1.522(6) . ?
C44 C47 1.503(6) . ?
C44 C45 1.530(7) . ?
C44 C46 1.532(7) . ?
C48 C49 1.392(6) . ?
C49 C54 1.387(5) . ?
C49 C50 1.539(6) . ?
C50 C51 1.511(7) . ?
C50 C52 1.514(7) . ?
C50 C53 1.529(7) . ?
C55 N59 1.364(4) . ?
C55 C56 1.435(5) . ?
C56 C57 1.333(5) . ?
C57 C58 1.436(5) . ?
C58 N59 1.364(5) . ?
C58 C60 1.380(5) . ?
C91 C92 1.131(9) . ?
C91 C93 1.58(2) 2_765 ?
C91 C93 1.777(12) . ?
C91 C95 1.89(2) 2_765 ?
C91 C94 1.955(15) 2_765 ?
C92 C93 1.132(9) . ?
C92 C94 1.777(12) . ?
C92 C93 1.97(2) 2_765 ?
C93 C94 1.131(9) . ?
C93 C93 1.54(3) 2_765 ?
C93 C91 1.58(2) 2_765 ?
C93 C95 1.777(12) . ?
C93 C92 1.97(2) 2_765 ?
C94 C95 1.131(9) . ?
C94 C91 1.955(15) 2_765 ?
C95 C91 1.89(2) 2_765 ?
C101 C102 1.132(9) . ?
C101 C103 1.777(12) . ?
C102 C103 1.131(9) . ?
C102 C104 1.777(12) . ?
C103 C104 1.131(9) . ?
C103 C105 1.777(12) . ?
C104 C105 1.131(9) . ?
C105 C105 1.76(7) 2_755 ?
