#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:27:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179329 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/26/4322647.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_4322647
loop_
_publ_author_name
'R. Krishna Kumar'
'S. Balasubramanian'
'Israel Goldberg'
_publ_section_title
;
 Supramolecular Multiporphyrin Architecture. Coordination Polymers and
 Open Networks in Crystals of Tetrakis(4-cyanophenyl)- and
 Tetrakis(4-nitrophenyl)metalloporphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              541
_journal_page_last               552
_journal_paper_doi               10.1021/ic971259u
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C44 H24 N8 O8 Zn . 3(C10 H12 O2)'
_chemical_formula_sum            'C74 H60 N8 O14 Zn'
_chemical_formula_weight         1350.77
_chemical_name_systematic
; 
 zinc(II)-tetra(4-nitrophenyl)porphyrin tri(eugenol) solvate
;
_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                110.76(2)
_cell_angle_beta                 99.57(2)
_cell_angle_gamma                91.19(2)
_cell_formula_units_Z            2
_cell_length_a                   12.996(3)
_cell_length_b                   16.404(5)
_cell_length_c                   16.673(4)
_cell_measurement_temperature    298(2)
_cell_volume                     3265.2(16)
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5685
_diffrn_reflns_theta_max         20.98
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.450
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             1378
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.210
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.210
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_obs          0.0783
_refine_ls_shift/esd_max         0.456
_refine_ls_shift/esd_mean        0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0940P)²+5.4792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2166
_refine_ls_wR_factor_obs         0.1902
_reflns_number_observed          3559
_reflns_number_total             5685
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971259u_08.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+5.4792P] 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^)+(0.0940P)^2^+5.4792P] 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        3265.2(15)
_cod_database_code               4322647
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
N1 N 0.4981(6) -0.0806(5) 0.0703(5) 0.039(2) Uani 1 d . .
N2 N 0.4629(6) -0.1063(5) -0.1124(5) 0.037(2) Uani 1 d . .
C3 C 0.4412(8) -0.1915(7) -0.1206(7) 0.046(3) Uani 1 d . .
C4 C 0.4471(8) -0.2214(6) -0.0532(6) 0.037(3) Uani 1 d . .
C5 C 0.4745(7) -0.1706(6) 0.0365(7) 0.034(3) Uani 1 d . .
C6 C 0.4756(8) -0.2004(7) 0.1079(7) 0.048(3) Uani 1 d . .
H6 H 0.4599(8) -0.2573(7) 0.1041(7) 0.058 Uiso 1 calc R .
C7 C 0.5043(8) -0.1281(7) 0.1828(7) 0.044(3) Uani 1 d . .
H7 H 0.5139(8) -0.1275(7) 0.2395(7) 0.052 Uiso 1 calc R .
C8 C 0.5168(8) -0.0544(7) 0.1586(7) 0.045(3) Uani 1 d . .
C9 C 0.5430(8) 0.0309(6) 0.2182(6) 0.037(3) Uani 1 d . .
C10 C 0.4468(8) -0.1060(6) -0.1962(6) 0.036(3) Uani 1 d . .
C11 C 0.4173(10) -0.1926(7) -0.2569(7) 0.065(4) Uani 1 d . .
H11 H 0.4026(10) -0.2097(7) -0.3173(7) 0.078 Uiso 1 calc R .
C12 C 0.4143(11) -0.2455(8) -0.2114(7) 0.080(5) Uani 1 d . .
H12 H 0.3979(11) -0.3058(8) -0.2344(7) 0.096 Uiso 1 calc R .
C13 C 0.4157(9) -0.3160(6) -0.0735(6) 0.035(3) Uani 1 d . .
C14 C 0.4896(9) -0.3710(7) -0.0679(7) 0.048(3) Uani 1 d . .
H14 H 0.5597(9) -0.3500(7) -0.0479(7) 0.058 Uiso 1 calc R .
C15 C 0.4592(9) -0.4621(7) -0.0930(7) 0.051(3) Uani 1 d . .
H15 H 0.5089(9) -0.5016(7) -0.0907(7) 0.062 Uiso 1 calc R .
C16 C 0.3571(9) -0.4889(6) -0.1199(6) 0.040(3) Uani 1 d . .
C17 C 0.2786(9) -0.4352(7) -0.1277(8) 0.061(4) Uani 1 d . .
H17 H 0.2085(9) -0.4563(7) -0.1472(8) 0.073 Uiso 1 calc R .
C18 C 0.3115(8) -0.3489(7) -0.1047(7) 0.044(3) Uani 1 d . .
H18 H 0.2617(8) -0.3104(7) -0.1102(7) 0.053 Uiso 1 calc R .
N19 N 0.3279(9) -0.5845(7) -0.1478(7) 0.065(3) Uani 1 d . .
O20 O 0.2390(8) -0.6111(5) -0.1855(6) 0.087(3) Uani 1 d . .
O21 O 0.3894(9) -0.6318(5) -0.1310(7) 0.117(4) Uani 1 d . .
C22 C 0.5615(9) 0.0457(6) 0.3126(6) 0.042(3) Uani 1 d . .
C23 C 0.6503(10) 0.0229(8) 0.3524(7) 0.076(4) Uani 1 d . .
H23 H 0.6991(10) -0.0046(8) 0.3191(7) 0.091 Uiso 1 calc R .
C24 C 0.6704(12) 0.0399(9) 0.4422(9) 0.092(5) Uani 1 d . .
H24 H 0.7314(12) 0.0242(9) 0.4688(9) 0.110 Uiso 1 calc R .
C25 C 0.5979(14) 0.0800(8) 0.4890(7) 0.068(4) Uani 1 d . .
C26 C 0.5098(11) 0.1060(8) 0.4527(8) 0.069(4) Uani 1 d . .
H26 H 0.4635(11) 0.1369(8) 0.4868(8) 0.082 Uiso 1 calc R .
C27 C 0.4914(10) 0.0859(8) 0.3658(7) 0.067(4) Uani 1 d . .
H27 H 0.4284(10) 0.0996(8) 0.3399(7) 0.080 Uiso 1 calc R .
N28 N 0.6176(15) 0.1013(10) 0.5860(9) 0.107(5) Uani 1 d . .
O29 O 0.7021(15) 0.0841(11) 0.6152(8) 0.187(8) Uani 1 d . .
O30 O 0.5510(13) 0.1362(9) 0.6256(7) 0.148(6) Uani 1 d . .
Zn31 Zn 0.5000 0.0000 0.0000 0.0404(6) Uani 1 d S .
N32 N 0.0098(6) -0.4228(5) -0.0719(5) 0.034(2) Uani 1 d . .
N33 N 0.0329(6) -0.3933(5) 0.1130(5) 0.037(2) Uani 1 d . .
C34 C 0.0575(8) -0.3093(6) 0.1183(6) 0.037(3) Uani 1 d . .
C35 C 0.0600(7) -0.2812(7) 0.0481(7) 0.035(3) Uani 1 d . .
C36 C 0.0373(7) -0.3348(7) -0.0408(6) 0.034(3) Uani 1 d . .
C37 C 0.0398(8) -0.3044(7) -0.1107(7) 0.041(3) Uani 1 d . .
H37 H 0.0545(8) -0.2469(7) -0.1057(7) 0.050 Uiso 1 calc R .
C38 C 0.0172(8) -0.3738(7) -0.1841(7) 0.041(3) Uani 1 d . .
H38 H 0.0147(8) -0.3741(7) -0.2402(7) 0.049 Uiso 1 calc R .
C39 C -0.0025(7) -0.4480(6) -0.1613(6) 0.030(2) Uani 1 d . .
C40 C -0.0244(8) -0.5356(7) -0.2189(6) 0.039(3) Uani 1 d . .
C41 C 0.0379(8) -0.3916(8) 0.1958(6) 0.048(3) Uani 1 d . .
C42 C 0.0697(9) -0.3045(8) 0.2558(7) 0.057(3) Uani 1 d . .
H42 H 0.0810(9) -0.2862(8) 0.3163(7) 0.068 Uiso 1 calc R .
C43 C 0.0804(8) -0.2531(6) 0.2091(7) 0.042(3) Uani 1 d . .
H43 H 0.0989(8) -0.1932(6) 0.2313(7) 0.050 Uiso 1 calc R .
C44 C 0.0938(9) -0.1857(7) 0.0740(6) 0.043(3) Uani 1 d . .
C45 C 0.1961(10) -0.1550(8) 0.1125(8) 0.063(4) Uani 1 d . .
H45 H 0.2439(10) -0.1937(8) 0.1215(8) 0.076 Uiso 1 calc R .
C46 C 0.2282(9) -0.0681(8) 0.1378(7) 0.054(3) Uani 1 d . .
H46 H 0.2978(9) -0.0487(8) 0.1631(7) 0.064 Uiso 1 calc R .
C47 C 0.1592(10) -0.0094(7) 0.1262(7) 0.049(3) Uani 1 d . .
C48 C 0.0585(11) -0.0392(7) 0.0859(7) 0.052(3) Uani 1 d . .
H48 H 0.0113(11) -0.0002(7) 0.0766(7) 0.062 Uiso 1 calc R .
C49 C 0.0266(8) -0.1256(7) 0.0592(6) 0.044(3) Uani 1 d . .
H49 H -0.0419(8) -0.1451(7) 0.0302(6) 0.052 Uiso 1 calc R .
N50 N 0.1934(10) 0.0833(6) 0.1508(7) 0.063(3) Uani 1 d . .
O51 O 0.2797(8) 0.1093(5) 0.1966(6) 0.089(3) Uani 1 d . .
O52 O 0.1295(9) 0.1277(6) 0.1287(8) 0.114(4) Uani 1 d . .
C53 C -0.0323(9) -0.5531(7) -0.3138(7) 0.042(3) Uani 1 d . .
C54 C -0.1095(9) -0.5235(7) -0.3598(7) 0.053(3) Uani 1 d . .
H54 H -0.1567(9) -0.4880(7) -0.3307(7) 0.064 Uiso 1 calc R .
C55 C -0.1192(10) -0.5453(8) -0.4496(8) 0.067(4) Uani 1 d . .
H55 H -0.1720(10) -0.5247(8) -0.4805(8) 0.080 Uiso 1 calc R .
C56 C -0.0488(11) -0.5981(7) -0.4912(7) 0.053(3) Uani 1 d . .
C57 C 0.0311(10) -0.6267(8) -0.4471(8) 0.069(4) Uani 1 d . .
H57 H 0.0792(10) -0.6610(8) -0.4762(8) 0.083 Uiso 1 calc R .
C58 C 0.0388(9) -0.6033(8) -0.3586(7) 0.058(3) Uani 1 d . .
H58 H 0.0936(9) -0.6219(8) -0.3277(7) 0.070 Uiso 1 calc R .
N59 N -0.0638(13) -0.6259(8) -0.5884(7) 0.089(4) Uani 1 d . .
O60 O -0.1404(10) -0.6039(9) -0.6274(7) 0.134(5) Uani 1 d . .
O61 O -0.0008(10) -0.6692(7) -0.6235(6) 0.120(4) Uani 1 d . .
Zn62 Zn 0.0000 -0.5000 0.0000 0.0399(6) Uani 1 d S .
O63 O 0.3121(6) 0.0328(5) 0.0050(5) 0.059(2) Uani 1 d . .
C64 C 0.2453(10) 0.0024(8) -0.0750(8) 0.054(3) Uani 1 d . .
C65 C 0.2095(9) -0.0836(9) -0.1128(9) 0.070(4) Uani 1 d . .
H65 H 0.2300(9) -0.1225(9) -0.0851(9) 0.084 Uiso 1 calc R .
C66 C 0.1422(10) -0.1126(7) -0.1928(9) 0.066(4) Uani 1 d . .
H66 H 0.1152(10) -0.1709(7) -0.2175(9) 0.079 Uiso 1 calc R .
C67 C 0.1146(11) -0.0571(11) -0.2362(8) 0.084(4) Uani 1 d . .
C68 C 0.1489(9) 0.0293(10) -0.1956(9) 0.071(4) Uani 1 d . .
H68 H 0.1267(9) 0.0681(10) -0.2229(9) 0.086 Uiso 1 calc R .
C69 C 0.2151(9) 0.0610(8) -0.1160(8) 0.048(3) Uani 1 d . .
O70 O 0.2505(6) 0.1440(5) -0.0680(5) 0.063(2) Uani 1 d . .
C71 C 0.2361(10) 0.2081(8) -0.1084(9) 0.090(4) Uani 1 d . .
H71A H 0.2650(10) 0.2645(8) -0.0670(9) 0.135 Uiso 1 calc R .
H71B H 0.1627(10) 0.2100(8) -0.1278(9) 0.135 Uiso 1 calc R .
H71C H 0.2710(10) 0.1926(8) -0.1576(9) 0.135 Uiso 1 calc R .
C72 C 0.0439(15) -0.0987(12) -0.3296(11) 0.138(7) Uiso 1 d D .
H72A H 0.0839(15) -0.1000(12) -0.3742(11) 0.166 Uiso 1 calc R .
H72B H 0.0179(15) -0.1581(12) -0.3401(11) 0.166 Uiso 1 calc R .
C73 C -0.0371(33) -0.0477(28) -0.3313(27) 0.342(20) Uiso 1 d D .
C74 C -0.0278(38) 0.0104(30) -0.3826(28) 0.483(32) Uiso 1 d D .
H74A H 0.0297(38) 0.0091(30) -0.4095(28) 0.580 Uiso 1 calc R .
H74B H -0.0795(38) 0.0477(30) -0.3875(28) 0.580 Uiso 1 calc R .
O75 O 0.8051(6) 0.5348(5) -0.0065(5) 0.063(2) Uani 1 d . .
C76 C 0.7449(9) 0.4904(8) -0.0884(8) 0.049(3) Uani 1 d . .
C77 C 0.7131(10) 0.4049(8) -0.1148(8) 0.063(4) Uani 1 d . .
H77 H 0.7261(10) 0.3756(8) -0.0760(8) 0.076 Uiso 1 calc R .
C78 C 0.6605(9) 0.3599(8) -0.2003(9) 0.067(4) Uani 1 d . .
H78 H 0.6425(9) 0.2999(8) -0.2203(9) 0.080 Uiso 1 calc R .
C79 C 0.6359(10) 0.4070(9) -0.2547(8) 0.068(4) Uani 1 d . .
C80 C 0.6671(9) 0.4950(8) -0.2279(8) 0.060(3) Uani 1 d . .
H80 H 0.6532(9) 0.5252(8) -0.2658(8) 0.072 Uiso 1 calc R .
C81 C 0.7186(9) 0.5359(7) -0.1447(8) 0.053(3) Uani 1 d . .
O82 O 0.7530(6) 0.6236(5) -0.1078(5) 0.064(2) Uani 1 d . .
C83 C 0.7356(11) 0.6794(8) -0.1574(8) 0.086(4) Uani 1 d . .
H83A H 0.7645(11) 0.7379(8) -0.1216(8) 0.129 Uiso 1 calc R .
H83B H 0.6617(11) 0.6795(8) -0.1764(8) 0.129 Uiso 1 calc R .
H83C H 0.7689(11) 0.6582(8) -0.2073(8) 0.129 Uiso 1 calc R .
C84 C 0.5806(13) 0.3574(10) -0.3493(11) 0.115(6) Uani 1 d . .
H84A H 0.5408(13) 0.3055(10) -0.3519(11) 0.138 Uiso 1 calc R .
H84B H 0.5315(13) 0.3943(10) -0.3671(11) 0.138 Uiso 1 calc R .
C85 C 0.6516(16) 0.3315(11) -0.4101(12) 0.128(7) Uani 1 d . .
C86 C 0.6332(16) 0.3360(12) -0.4900(14) 0.180(10) Uani 1 d . .
H86A H 0.5716(16) 0.3569(12) -0.5091(14) 0.216 Uiso 1 calc R .
H86B H 0.6822(16) 0.3183(12) -0.5262(14) 0.216 Uiso 1 calc R .
O87 O 0.3459(11) 0.4223(7) -0.6025(7) 0.148(5) Uani 1 d . .
C88 C 0.3221(11) 0.3602(12) -0.5692(9) 0.091(5) Uani 1 d . .
C89 C 0.2917(16) 0.2783(12) -0.6211(13) 0.150(9) Uani 1 d . .
H89 H 0.2850(16) 0.2608(12) -0.6813(13) 0.180 Uiso 1 calc R .
C90 C 0.2707(14) 0.2206(11) -0.5827(17) 0.126(7) Uani 1 d . .
H90 H 0.2538(14) 0.1628(11) -0.6204(17) 0.151 Uiso 1 calc R .
C91 C 0.2709(15) 0.2355(14) -0.4973(15) 0.127(7) Uani 1 d . .
C92 C 0.3008(12) 0.3262(14) -0.4417(11) 0.115(6) Uani 1 d . .
H92 H 0.3054(12) 0.3431(14) -0.3817(11) 0.138 Uiso 1 calc R .
C93 C 0.3230(12) 0.3893(10) -0.4779(10) 0.093(5) Uani 1 d . .
O94 O 0.3532(11) 0.4751(7) -0.4342(7) 0.150(5) Uani 1 d . .
C95 C 0.3497(16) 0.5109(13) -0.3411(14) 0.160(7) Uiso 1 d . .
C96 C 0.2488(19) 0.1679(17) -0.4580(18) 0.184(9) Uiso 1 d D .
C97 C 0.2414(31) 0.1995(25) -0.3685(27) 0.304(19) Uiso 1 d D .
C98 C 0.1493(24) 0.1750(19) -0.3813(19) 0.221(12) Uiso 1 d D .
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'
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
C8 N1 C5 107.8(8) . . ?
C8 N1 Zn31 125.7(7) . . ?
C5 N1 Zn31 126.5(6) . . ?
C3 N2 C10 106.1(8) . . ?
C3 N2 Zn31 127.3(7) . . ?
C10 N2 Zn31 126.4(6) . . ?
C4 C3 N2 125.7(10) . . ?
C4 C3 C12 124.8(11) . . ?
N2 C3 C12 109.4(10) . . ?
C3 C4 C5 126.4(10) . . ?
C3 C4 C13 118.8(9) . . ?
C5 C4 C13 114.7(9) . . ?
N1 C5 C4 124.5(9) . . ?
N1 C5 C6 108.4(9) . . ?
C4 C5 C6 126.9(10) . . ?
C7 C6 C5 106.4(9) . . ?
C6 C7 C8 108.0(9) . . ?
N1 C8 C9 126.9(10) . . ?
N1 C8 C7 109.3(9) . . ?
C9 C8 C7 123.8(10) . . ?
C8 C9 C10 125.2(9) . 2_655 ?
C8 C9 C22 118.4(9) . . ?
C10 C9 C22 116.4(8) 2_655 . ?
N2 C10 C9 125.3(8) . 2_655 ?
N2 C10 C11 109.4(8) . . ?
C9 C10 C11 125.3(9) 2_655 . ?
C12 C11 C10 107.8(9) . . ?
C11 C12 C3 107.1(11) . . ?
C14 C13 C18 119.4(10) . . ?
C14 C13 C4 119.9(10) . . ?
C18 C13 C4 120.5(10) . . ?
C13 C14 C15 119.3(11) . . ?
C16 C15 C14 118.1(10) . . ?
C15 C16 C17 124.8(10) . . ?
C15 C16 N19 116.9(11) . . ?
C17 C16 N19 118.2(11) . . ?
C18 C17 C16 115.2(11) . . ?
C17 C18 C13 123.2(10) . . ?
O21 N19 O20 122.0(12) . . ?
O21 N19 C16 120.8(11) . . ?
O20 N19 C16 117.2(11) . . ?
C23 C22 C27 116.3(11) . . ?
C23 C22 C9 121.4(10) . . ?
C27 C22 C9 122.2(10) . . ?
C22 C23 C24 121.8(12) . . ?
C25 C24 C23 117.8(13) . . ?
C26 C25 C24 122.6(12) . . ?
C26 C25 N28 117.9(15) . . ?
C24 C25 N28 119.4(16) . . ?
C27 C26 C25 118.0(13) . . ?
C26 C27 C22 123.5(12) . . ?
O29 N28 O30 127.8(19) . . ?
O29 N28 C25 114.4(18) . . ?
O30 N28 C25 117.7(18) . . ?
N2 Zn31 N2 180.0 2_655 . ?
N2 Zn31 N1 90.5(3) 2_655 . ?
N2 Zn31 N1 89.5(3) . . ?
N2 Zn31 N1 89.5(3) 2_655 2_655 ?
N2 Zn31 N1 90.5(3) . 2_655 ?
N1 Zn31 N1 180.0 . 2_655 ?
C36 N32 C39 104.7(8) . . ?
C36 N32 Zn62 127.0(6) . . ?
C39 N32 Zn62 128.2(7) . . ?
C41 N33 C34 107.8(8) . . ?
C41 N33 Zn62 127.3(7) . . ?
C34 N33 Zn62 124.9(7) . . ?
N33 C34 C35 126.7(9) . . ?
N33 C34 C43 108.5(9) . . ?
C35 C34 C43 124.8(9) . . ?
C36 C35 C34 125.6(9) . . ?
C36 C35 C44 119.6(9) . . ?
C34 C35 C44 114.8(9) . . ?
N32 C36 C35 124.8(9) . . ?
N32 C36 C37 110.9(8) . . ?
C35 C36 C37 124.3(10) . . ?
C38 C37 C36 106.8(9) . . ?
C37 C38 C39 107.7(8) . . ?
N32 C39 C40 123.4(9) . . ?
N32 C39 C38 109.9(8) . . ?
C40 C39 C38 126.6(9) . . ?
C41 C40 C39 126.4(9) 2_545 . ?
C41 C40 C53 116.3(9) 2_545 . ?
C39 C40 C53 117.3(9) . . ?
N33 C41 C40 125.6(10) . 2_545 ?
N33 C41 C42 108.9(10) . . ?
C40 C41 C42 125.2(10) 2_545 . ?
C43 C42 C41 108.0(9) . . ?
C42 C43 C34 106.8(9) . . ?
C45 C44 C49 117.2(11) . . ?
C45 C44 C35 119.7(10) . . ?
C49 C44 C35 123.1(10) . . ?
C46 C45 C44 120.7(11) . . ?
C45 C46 C47 121.0(12) . . ?
C48 C47 C46 119.0(11) . . ?
C48 C47 N50 119.5(12) . . ?
C46 C47 N50 121.4(12) . . ?
C49 C48 C47 120.3(11) . . ?
C48 C49 C44 121.7(11) . . ?
O52 N50 O51 126.4(11) . . ?
O52 N50 C47 116.2(12) . . ?
O51 N50 C47 117.1(12) . . ?
C54 C53 C58 117.9(10) . . ?
C54 C53 C40 122.4(10) . . ?
C58 C53 C40 119.7(10) . . ?
C53 C54 C55 121.4(10) . . ?
C56 C55 C54 118.1(10) . . ?
C57 C56 C55 122.1(10) . . ?
C57 C56 N59 120.0(13) . . ?
C55 C56 N59 117.8(13) . . ?
C56 C57 C58 118.1(11) . . ?
C57 C58 C53 122.3(11) . . ?
O61 N59 O60 123.7(13) . . ?
O61 N59 C56 117.4(15) . . ?
O60 N59 C56 118.9(14) . . ?
N33 Zn62 N33 179.998(2) . 2_545 ?
N33 Zn62 N32 89.2(3) . 2_545 ?
N33 Zn62 N32 90.8(3) 2_545 2_545 ?
N33 Zn62 N32 90.8(3) . . ?
N33 Zn62 N32 89.2(3) 2_545 . ?
N32 Zn62 N32 180.0 2_545 . ?
C65 C64 O63 120.2(11) . . ?
C65 C64 C69 120.8(13) . . ?
O63 C64 C69 119.1(11) . . ?
C64 C65 C66 119.2(12) . . ?
C67 C66 C65 121.2(12) . . ?
C68 C67 C66 118.2(12) . . ?
C68 C67 C72 125.1(15) . . ?
C66 C67 C72 116.8(15) . . ?
C67 C68 C69 122.4(13) . . ?
O70 C69 C68 128.2(12) . . ?
O70 C69 C64 113.6(11) . . ?
C68 C69 C64 118.0(12) . . ?
C69 O70 C71 118.1(10) . . ?
C73 C72 C67 106.8(23) . . ?
C72 C73 C74 113.8(40) . . ?
C77 C76 O75 121.5(11) . . ?
C77 C76 C81 119.8(12) . . ?
O75 C76 C81 118.7(11) . . ?
C76 C77 C78 120.2(12) . . ?
C79 C78 C77 118.3(12) . . ?
C80 C79 C78 121.7(12) . . ?
C80 C79 C84 119.6(13) . . ?
C78 C79 C84 118.5(13) . . ?
C81 C80 C79 117.9(11) . . ?
C80 C81 O82 124.8(11) . . ?
C80 C81 C76 121.7(11) . . ?
O82 C81 C76 113.5(11) . . ?
C81 O82 C83 120.8(9) . . ?
C85 C84 C79 113.4(14) . . ?
C86 C85 C84 124.0(22) . . ?
C89 C88 O87 121.0(16) . . ?
C89 C88 C93 121.6(18) . . ?
O87 C88 C93 117.2(16) . . ?
C88 C89 C90 117.3(20) . . ?
C91 C90 C89 129.2(20) . . ?
C90 C91 C92 112.7(20) . . ?
C90 C91 C96 126.8(23) . . ?
C92 C91 C96 120.5(22) . . ?
C93 C92 C91 120.7(17) . . ?
O94 C93 C92 127.0(16) . . ?
O94 C93 C88 114.6(17) . . ?
C92 C93 C88 118.2(15) . . ?
C93 O94 C95 117.7(15) . . ?
C97 C96 C91 117.1(27) . . ?
C97 C96 C98 38.5(18) . . ?
C91 C96 C98 125.9(19) . . ?
C98 C97 C96 94.8(34) . . ?
C97 C98 C96 46.7(23) . . ?
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
N1 C8 1.355(12) . ?
N1 C5 1.387(12) . ?
N1 Zn31 2.057(8) . ?
N2 C3 1.373(12) . ?
N2 C10 1.379(11) . ?
N2 Zn31 2.034(7) . ?
C3 C4 1.369(13) . ?
C3 C12 1.435(14) . ?
C4 C5 1.408(13) . ?
C4 C13 1.498(13) . ?
C5 C6 1.436(13) . ?
C6 C7 1.372(13) . ?
C7 C8 1.418(13) . ?
C8 C9 1.395(13) . ?
C9 C10 1.414(13) 2_655 ?
C9 C22 1.480(13) . ?
C10 C9 1.414(13) 2_655 ?
C10 C11 1.422(12) . ?
C11 C12 1.343(14) . ?
C13 C14 1.346(13) . ?
C13 C18 1.391(13) . ?
C14 C15 1.428(13) . ?
C15 C16 1.339(13) . ?
C16 C17 1.381(14) . ?
C16 N19 1.490(13) . ?
C17 C18 1.367(13) . ?
N19 O21 1.193(11) . ?
N19 O20 1.210(11) . ?
C22 C23 1.361(14) . ?
C22 C27 1.389(14) . ?
C23 C24 1.40(2) . ?
C24 C25 1.36(2) . ?
C25 C26 1.35(2) . ?
C25 N28 1.50(2) . ?
C26 C27 1.345(15) . ?
N28 O29 1.21(2) . ?
N28 O30 1.21(2) . ?
Zn31 N2 2.034(7) 2_655 ?
Zn31 N1 2.057(8) 2_655 ?
N32 C36 1.365(11) . ?
N32 C39 1.379(11) . ?
N32 Zn62 2.044(7) . ?
N33 C41 1.361(12) . ?
N33 C34 1.376(11) . ?
N33 Zn62 2.040(8) . ?
C34 C35 1.407(13) . ?
C34 C43 1.442(13) . ?
C35 C36 1.405(13) . ?
C35 C44 1.505(13) . ?
C36 C37 1.426(13) . ?
C37 C38 1.326(12) . ?
C38 C39 1.428(12) . ?
C39 C40 1.408(13) . ?
C40 C41 1.394(14) 2_545 ?
C40 C53 1.490(13) . ?
C41 C40 1.394(14) 2_545 ?
C41 C42 1.428(14) . ?
C42 C43 1.353(13) . ?
C44 C45 1.376(14) . ?
C44 C49 1.389(13) . ?
C45 C46 1.369(14) . ?
C46 C47 1.371(14) . ?
C47 C48 1.361(14) . ?
C47 N50 1.465(14) . ?
C48 C49 1.359(13) . ?
N50 O52 1.213(12) . ?
N50 O51 1.220(12) . ?
C53 C54 1.364(13) . ?
C53 C58 1.384(14) . ?
C54 C55 1.392(14) . ?
C55 C56 1.374(15) . ?
C56 C57 1.359(15) . ?
C56 N59 1.497(14) . ?
C57 C58 1.372(14) . ?
N59 O61 1.186(14) . ?
N59 O60 1.228(15) . ?
Zn62 N33 2.040(8) 2_545 ?
Zn62 N32 2.044(7) 2_545 ?
O63 C64 1.382(13) . ?
C64 C65 1.360(15) . ?
C64 C69 1.392(15) . ?
C65 C66 1.38(2) . ?
C66 C67 1.37(2) . ?
C67 C68 1.36(2) . ?
C67 C72 1.57(2) . ?
C68 C69 1.373(15) . ?
C69 O70 1.336(12) . ?
O70 C71 1.437(13) . ?
C72 C73 1.36(4) . ?
C73 C74 1.51(5) . ?
O75 C76 1.386(12) . ?
C76 C77 1.345(14) . ?
C76 C81 1.399(15) . ?
C77 C78 1.40(2) . ?
C78 C79 1.39(2) . ?
C79 C80 1.381(15) . ?
C79 C84 1.54(2) . ?
C80 C81 1.355(14) . ?
C81 O82 1.379(12) . ?
O82 C83 1.433(12) . ?
C84 C85 1.44(2) . ?
C85 C86 1.34(2) . ?
O87 C88 1.37(2) . ?
C88 C89 1.32(2) . ?
C88 C93 1.42(2) . ?
C89 C90 1.36(2) . ?
C90 C91 1.36(2) . ?
C91 C92 1.45(2) . ?
C91 C96 1.52(3) . ?
C92 C93 1.42(2) . ?
C93 O94 1.35(2) . ?
O94 C95 1.46(2) . ?
C96 C97 1.42(4) . ?
C96 C98 1.94(4) . ?
C97 C98 1.21(4) . ?
