#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/68/1516859.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_1516859
loop_
_publ_author_name
'Feng Guo'
_publ_section_title
;
 Hydrothermal syntheses, crystal structure and luminescent properties of
 four zinc(II) coordination polymers based on tipodal imidazole
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              79
_journal_page_last               84
_journal_volume                  399
_journal_year                    2013
_chemical_formula_moiety         'C48 H36 N12 O8 Zn2, 2(H2 O)'
_chemical_formula_sum            'C48 H40 N12 O10 Zn2'
_chemical_formula_weight         1075.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                97.522(2)
_cell_angle_beta                 97.742(2)
_cell_angle_gamma                96.306(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0200(13)
_cell_length_b                   17.175(3)
_cell_length_c                   17.577(3)
_cell_measurement_reflns_used    2849
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.321
_cell_measurement_theta_min      2.365
_cell_volume                     2358.3(7)
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14754
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.18
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.8114
_exptl_absorpt_correction_T_min  0.7356
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0553P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                6309
_reflns_number_total             10469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-79-84-4.cif
_cod_data_source_block           guo359_0m
_cod_database_code               1516859
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_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
Zn1 Zn 0.33349(5) 0.76684(2) 0.78186(2) 0.04423(13) Uani 1 1 d . A .
Zn2 Zn 0.51072(5) 0.24096(2) 0.73326(2) 0.03988(12) Uani 1 1 d . . .
N10 N 0.0932(3) 1.17152(15) 0.52442(16) 0.0418(7) Uani 1 1 d . . .
N12 N 0.3304(3) 0.95226(15) 0.39456(14) 0.0360(6) Uani 1 1 d . . .
N4 N 0.0056(4) 0.67047(17) 1.15141(16) 0.0440(7) Uani 1 1 d . . .
O5 O 0.4150(4) 0.63540(18) 0.77338(17) 0.0743(9) Uani 1 1 d . . .
C23 C -0.1546(4) 0.66806(18) 0.94569(19) 0.0381(8) Uani 1 1 d . A .
N2 N -0.0848(3) 0.68292(16) 0.87731(16) 0.0420(7) Uani 1 1 d . A .
O4 O 0.7894(4) 0.82753(15) 1.23770(14) 0.0612(7) Uani 1 1 d . . .
C37 C 0.2244(4) 0.99113(18) 0.59293(18) 0.0348(7) Uani 1 1 d . A .
O3 O 0.5371(3) 0.78996(15) 1.16594(13) 0.0539(7) Uani 1 1 d . . .
N8 N 0.2275(4) 0.95320(15) 0.66030(15) 0.0391(7) Uani 1 1 d . . .
C2 C 0.6529(4) 0.83152(18) 1.03338(19) 0.0397(8) Uani 1 1 d . . .
H2 H 0.5391 0.8119 1.0306 0.048 Uiso 1 1 calc R . .
C7 C 0.7150(5) 0.84836(19) 0.96672(19) 0.0422(8) Uani 1 1 d . . .
C39 C 0.1620(4) 1.09928(18) 0.52676(19) 0.0358(8) Uani 1 1 d . A .
C22 C -0.0455(4) 0.67671(18) 1.01505(19) 0.0391(8) Uani 1 1 d . . .
H22 H 0.0700 0.6919 1.0168 0.047 Uiso 1 1 calc R B .
C41 C 0.2766(4) 0.99054(18) 0.46293(18) 0.0344(7) Uani 1 1 d . A .
C27 C -0.2791(4) 0.63772(18) 1.07947(19) 0.0399(8) Uani 1 1 d . . .
H27 H -0.3216 0.6283 1.1246 0.048 Uiso 1 1 calc R B .
N6 N -0.5587(3) 0.59707(15) 1.00543(17) 0.0424(7) Uani 1 1 d . . .
C24 C -0.3241(4) 0.64323(19) 0.9415(2) 0.0416(8) Uani 1 1 d . . .
H24 H -0.3968 0.6374 0.8947 0.050 Uiso 1 1 calc R B .
C34 C 0.2881(4) 0.8855(2) 0.67155(19) 0.0432(9) Uani 1 1 d . A .
H34 H 0.3338 0.8548 0.6340 0.052 Uiso 1 1 calc R . .
N11 N 0.4343(3) 0.86408(16) 0.31793(15) 0.0402(7) Uani 1 1 d . . .
C25 C -0.3853(4) 0.62694(18) 1.0089(2) 0.0401(8) Uani 1 1 d . B .
C38 C 0.1658(4) 1.06333(18) 0.59303(18) 0.0368(8) Uani 1 1 d . . .
H38 H 0.1290 1.0878 0.6370 0.044 Uiso 1 1 calc R A .
C40 C 0.2203(4) 1.06370(19) 0.46144(18) 0.0390(8) Uani 1 1 d . . .
H40 H 0.2214 1.0886 0.4176 0.047 Uiso 1 1 calc R A .
C10 C 0.3740(5) 0.6360(2) 0.7036(3) 0.0556(10) Uani 1 1 d . A .
C11 C -0.7957(5) 0.5427(2) 1.0353(2) 0.0511(10) Uani 1 1 d . . .
H11 H -0.8763 0.5225 1.0634 0.061 Uiso 1 1 calc R B .
N3 N 0.2437(4) 0.70529(17) 1.23274(16) 0.0469(7) Uani 1 1 d . . .
C43 C 0.3353(5) 0.9800(2) 0.32501(19) 0.0516(10) Uani 1 1 d . . .
H43 H 0.3019 1.0274 0.3123 0.062 Uiso 1 1 calc R . .
O8 O 0.4551(4) 0.29073(18) 0.6132(2) 0.1019(13) Uani 1 1 d . . .
N7 N 0.2768(4) 0.86685(16) 0.74007(16) 0.0497(8) Uani 1 1 d . . .
C26 C -0.1097(4) 0.66261(18) 1.08138(19) 0.0386(8) Uani 1 1 d . B .
C1 C 0.3534(4) 0.5604(2) 0.6465(2) 0.0464(9) Uani 1 1 d . . .
C42 C 0.2788(4) 0.95311(18) 0.52768(18) 0.0363(8) Uani 1 1 d . . .
H42 H 0.3158 0.9037 0.5278 0.044 Uiso 1 1 calc R A .
C5 C 0.6929(5) 0.81953(19) 1.1747(2) 0.0451(9) Uani 1 1 d . . .
O1 O 0.4512(4) 0.80029(16) 0.88868(14) 0.0611(7) Uani 1 1 d . . .
C4 C 0.9281(5) 0.8739(2) 1.1080(2) 0.0485(9) Uani 1 1 d . . .
H4 H 0.9989 0.8826 1.1556 0.058 Uiso 1 1 calc R . .
C31 C -0.6379(5) 0.5743(2) 1.0650(2) 0.0520(10) Uani 1 1 d . B .
H31 H -0.5898 0.5799 1.1169 0.062 Uiso 1 1 calc R . .
O6 O 0.3448(4) 0.69889(16) 0.67691(17) 0.0715(8) Uani 1 1 d . . .
C28 C 0.1562(4) 0.7154(2) 1.1678(2) 0.0471(9) Uani 1 1 d . B .
H28 H 0.1946 0.7505 1.1360 0.057 Uiso 1 1 calc R . .
C32 C -0.6781(5) 0.5770(2) 0.9404(2) 0.0528(10) Uani 1 1 d . B .
H32 H -0.6591 0.5855 0.8910 0.063 Uiso 1 1 calc R . .
C15 C 0.3708(4) 0.4212(2) 0.6247(2) 0.0508(10) Uani 1 1 d . . .
C44 C 0.3920(4) 0.88245(19) 0.38699(19) 0.0404(8) Uani 1 1 d . . .
H44 H 0.4034 0.8509 0.4261 0.049 Uiso 1 1 calc R . .
C19 C 0.0683(4) 0.7221(2) 0.8755(2) 0.0442(9) Uani 1 1 d . A .
H19 H 0.1428 0.7457 0.9198 0.053 Uiso 1 1 calc R . .
N5 N -0.8219(4) 0.54456(19) 0.9562(2) 0.0651(10) Uani 1 1 d . B .
C3 C 0.6034(6) 0.8286(2) 0.8887(2) 0.0564(10) Uani 1 1 d . A .
C13 C 0.2773(5) 0.4875(2) 0.5167(2) 0.0534(10) Uani 1 1 d . . .
C8 C 0.9940(5) 0.8914(2) 1.0418(2) 0.0512(9) Uani 1 1 d . . .
C6 C 0.8847(5) 0.8783(2) 0.9725(2) 0.0512(10) Uani 1 1 d . . .
H6 H 0.9264 0.8901 0.9279 0.061 Uiso 1 1 calc R . .
C9 C 0.7588(5) 0.84367(18) 1.10418(19) 0.0406(8) Uani 1 1 d . . .
C46 C 0.0516(5) 1.2070(2) 0.4599(2) 0.0574(11) Uani 1 1 d . . .
H46 H 0.0741 1.1899 0.4103 0.069 Uiso 1 1 calc R . .
N1 N 0.1014(4) 0.72346(17) 0.80530(17) 0.0479(7) Uani 1 1 d . . .
C12 C 0.3977(5) 0.9254(2) 0.2788(2) 0.0512(10) Uani 1 1 d . . .
H12 H 0.4136 0.9287 0.2278 0.061 Uiso 1 1 calc R . .
C17 C 0.4124(5) 0.3472(3) 0.6559(4) 0.0754(15) Uani 1 1 d . . .
O2 O 0.6619(4) 0.8383(2) 0.82946(17) 0.1026(12) Uani 1 1 d . . .
C14 C -0.0247(5) 1.2687(2) 0.4792(2) 0.0566(11) Uani 1 1 d . . .
H14 H -0.0651 1.3023 0.4457 0.068 Uiso 1 1 calc R . .
O2W O 0.7194(7) 0.8314(2) 0.6780(2) 0.1088(13) Uani 1 1 d G . .
H2WA H 0.7558 0.8313 0.7257 0.163 Uiso 1 1 d G . .
H2WB H 0.6834 0.7844 0.6562 0.163 Uiso 1 1 d G . .
C47 C 0.0386(5) 1.2165(2) 0.5836(2) 0.0627(11) Uani 1 1 d . . .
H47 H 0.0507 1.2074 0.6350 0.075 Uiso 1 1 calc R . .
O1W O 0.4689(6) 0.76775(17) 0.5364(3) 0.1140(13) Uani 1 1 d G . .
H1WA H 0.4579 0.7393 0.4923 0.171 Uiso 1 1 d G . .
H1WB H 0.4417 0.7392 0.5699 0.171 Uiso 1 1 d G . .
N9 N -0.0351(5) 1.2757(2) 0.5566(2) 0.0828(12) Uani 1 1 d . . .
C36B C 0.1347(19) 0.9740(5) 0.7202(5) 0.044(3) Uiso 0.49(2) 1 d P A 2
H36B H 0.0689 1.0151 0.7255 0.053 Uiso 0.49(2) 1 calc PR A 2
C16 C 0.2978(5) 0.5576(2) 0.5683(2) 0.0515(10) Uani 1 1 d . . .
H16 H 0.2733 0.6039 0.5496 0.062 Uiso 1 1 calc R . .
O7 O 0.4083(4) 0.34459(19) 0.7264(2) 0.0909(11) Uani 1 1 d . . .
C18 C 1.1801(5) 0.9204(3) 1.0469(3) 0.0806(14) Uani 1 1 d . . .
H18A H 1.2094 0.9677 1.0841 0.121 Uiso 1 1 calc R . .
H18B H 1.2031 0.9317 0.9970 0.121 Uiso 1 1 calc R . .
H18C H 1.2461 0.8804 1.0627 0.121 Uiso 1 1 calc R . .
C1A C 0.3873(4) 0.4914(2) 0.6750(2) 0.0487(9) Uani 1 1 d . . .
H1A H 0.4211 0.4924 0.7279 0.058 Uiso 1 1 calc R . .
C20 C -0.0385(6) 0.6833(3) 0.7590(2) 0.0837(15) Uani 1 1 d . A .
H20 H -0.0531 0.6750 0.7051 0.100 Uiso 1 1 calc R . .
C30B C 0.0108(11) 0.6114(8) 1.2044(5) 0.053(3) Uiso 0.53(2) 1 d P B 2
H30B H -0.098(8) 0.568(4) 1.201(4) 0.064 Uiso 0.53(2) 1 d P B 2
C1B C 0.2143(6) 0.4861(3) 0.4317(2) 0.0883(15) Uani 1 1 d . . .
H1BA H 0.0927 0.4750 0.4224 0.133 Uiso 1 1 calc R . .
H1BB H 0.2617 0.4458 0.4015 0.133 Uiso 1 1 calc R . .
H1BC H 0.2483 0.5367 0.4170 0.133 Uiso 1 1 calc R . .
C1C C 0.3185(5) 0.4203(2) 0.5464(2) 0.0579(11) Uani 1 1 d . . .
H1C H 0.3108 0.3731 0.5127 0.069 Uiso 1 1 calc R . .
C21 C -0.1530(6) 0.6574(3) 0.8018(2) 0.0831(15) Uani 1 1 d . . .
H21 H -0.2583 0.6277 0.7836 0.100 Uiso 1 1 calc R A .
C35B C 0.1632(18) 0.9203(5) 0.7687(5) 0.049(3) Uiso 0.50(2) 1 d P A 2
H35B H 0.1164 0.9178 0.8141 0.059 Uiso 0.50(2) 1 calc PR A 2
C29B C 0.1582(12) 0.6348(8) 1.2542(5) 0.050(3) Uiso 0.50(2) 1 d P B 2
H29B H 0.1976 0.6095 1.2954 0.060 Uiso 0.50(2) 1 calc PR B 2
C36A C 0.2108(17) 0.9861(5) 0.7359(5) 0.044(3) Uiso 0.51(2) 1 d P A 1
H36A H 0.1824 1.0364 0.7507 0.052 Uiso 0.51(2) 1 calc PR A 1
C35A C 0.2430(17) 0.9323(5) 0.7831(5) 0.043(3) Uiso 0.50(2) 1 d P A 1
H35A H 0.2421 0.9392 0.8364 0.051 Uiso 0.50(2) 1 calc PR A 1
C30A C -0.0170(12) 0.6450(7) 1.2185(5) 0.042(3) Uiso 0.47(2) 1 d P B 1
H30A H -0.1148 0.6168 1.2291 0.050 Uiso 0.47(2) 1 calc PR B 1
C29A C 0.1280(11) 0.6679(8) 1.2673(6) 0.050(3) Uiso 0.50(2) 1 d P B 1
H29A H 0.1456 0.6588 1.3186 0.060 Uiso 0.50(2) 1 calc PR B 1
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'
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'
N N 0.0061 0.0033 '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'
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
O5 Zn1 C10 28.44(11) . .
N7 Zn1 O5 155.05(11) . .
N7 Zn1 C10 127.22(13) . .
N7 Zn1 O6 97.77(11) . .
N7 Zn1 N1 100.38(12) . .
O1 Zn1 O5 94.20(10) . .
O1 Zn1 C10 121.25(13) . .
O1 Zn1 N7 106.46(11) . .
O1 Zn1 O6 144.13(12) . .
O1 Zn1 N1 99.26(12) . .
O6 Zn1 O5 57.60(10) . .
O6 Zn1 C10 29.47(12) . .
N1 Zn1 O5 89.67(11) . .
N1 Zn1 C10 93.36(12) . .
N1 Zn1 O6 101.95(12) . .
O3 Zn2 N11 99.29(11) 2_667 2_666
O3 Zn2 N3 99.07(11) 2_667 2_667
O3 Zn2 O8 156.87(12) 2_667 .
O3 Zn2 C17 132.92(16) 2_667 .
O3 Zn2 O7 104.89(14) 2_667 .
N11 Zn2 N3 97.38(11) 2_666 2_667
N11 Zn2 O8 93.51(11) 2_666 .
N11 Zn2 C17 122.59(16) 2_666 .
N11 Zn2 O7 150.59(14) 2_666 .
N3 Zn2 O8 98.29(12) 2_667 .
N3 Zn2 C17 96.05(13) 2_667 .
O8 Zn2 C17 29.24(14) . .
O7 Zn2 N3 95.12(13) . 2_667
O7 Zn2 O8 58.29(13) . .
O7 Zn2 C17 29.14(15) . .
C46 N10 C39 126.9(3) . .
C47 N10 C39 127.5(3) . .
C47 N10 C46 105.3(3) . .
C43 N12 C41 127.6(3) . .
C44 N12 C41 126.3(3) . .
C44 N12 C43 106.1(3) . .
C26 N4 C30B 124.4(5) . .
C28 N4 C26 126.0(3) . .
C28 N4 C30B 106.1(4) . .
C28 N4 C30A 104.0(4) . .
C30A N4 C26 129.5(4) . .
C30A N4 C30B 27.2(4) . .
C10 O5 Zn1 82.3(2) . .
C22 C23 N2 118.3(3) . .
C24 C23 N2 120.6(3) . .
C24 C23 C22 121.1(3) . .
C19 N2 C23 126.0(3) . .
C19 N2 C21 105.7(3) . .
C21 N2 C23 128.1(3) . .
C38 C37 N8 119.8(3) . .
C38 C37 C42 121.5(3) . .
C42 C37 N8 118.7(3) . .
C5 O3 Zn2 107.9(2) . 2_667
C34 N8 C37 127.6(3) . .
C34 N8 C36B 108.1(4) . .
C34 N8 C36A 102.4(4) . .
C36B N8 C37 123.2(4) . .
C36B N8 C36A 26.2(4) . .
C36A N8 C37 128.1(4) . .
C7 C2 C9 120.6(3) . .
C2 C7 C3 120.5(4) . .
C2 C7 C6 118.6(3) . .
C6 C7 C3 120.7(3) . .
C38 C39 N10 119.9(3) . .
C38 C39 C40 120.6(3) . .
C40 C39 N10 119.5(3) . .
C26 C22 C23 119.3(3) . .
C40 C41 N12 118.9(3) . .
C42 C41 N12 119.5(3) . .
C42 C41 C40 121.7(3) . .
C26 C27 C25 118.6(3) . .
C31 N6 C25 127.4(3) . .
C32 N6 C25 127.1(3) . .
C32 N6 C31 105.2(3) . .
C23 C24 C25 118.6(3) . .
N7 C34 N8 113.3(3) . .
C44 N11 Zn2 129.2(2) . 2_666
C44 N11 C12 105.4(3) . .
C12 N11 Zn2 124.0(2) . 2_666
C27 C25 N6 119.1(3) . .
C27 C25 C24 121.2(3) . .
C24 C25 N6 119.7(3) . .
C37 C38 C39 119.2(3) . .
C41 C40 C39 118.8(3) . .
O5 C10 Zn1 69.3(2) . .
O5 C10 C1 120.7(4) . .
O5 C10 O6 121.7(4) . .
C1 C10 Zn1 165.2(3) . .
O6 C10 Zn1 53.5(2) . .
O6 C10 C1 117.5(4) . .
C31 C11 N5 109.7(3) . .
C28 N3 Zn2 121.3(3) . 2_667
C28 N3 C29B 105.4(4) . .
C28 N3 C29A 102.8(4) . .
C29B N3 Zn2 130.0(4) . 2_667
C29A N3 Zn2 135.0(4) . 2_667
C29A N3 C29B 27.4(4) . .
C12 C43 N12 106.8(3) . .
C17 O8 Zn2 82.5(3) . .
C34 N7 Zn1 128.3(2) . .
C34 N7 C35B 102.3(4) . .
C34 N7 C35A 106.1(4) . .
C35B N7 Zn1 126.6(4) . .
C35A N7 Zn1 125.0(4) . .
C35A N7 C35B 26.8(4) . .
C22 C26 N4 118.1(3) . .
C27 C26 N4 120.6(3) . .
C27 C26 C22 121.2(3) . .
C16 C1 C10 122.6(3) . .
C16 C1 C1A 119.4(3) . .
C1A C1 C10 118.0(3) . .
C41 C42 C37 118.3(3) . .
O4 C5 O3 123.0(3) . .
O4 C5 C9 120.1(4) . .
O3 C5 C9 116.9(3) . .
C3 O1 Zn1 110.6(2) . .
C9 C4 C8 121.3(4) . .
C11 C31 N6 107.8(3) . .
C10 O6 Zn1 97.0(3) . .
N3 C28 N4 113.2(3) . .
N5 C32 N6 111.9(4) . .
C1A C15 C17 119.4(4) . .
C1C C15 C17 121.0(4) . .
C1C C15 C1A 119.5(3) . .
N11 C44 N12 112.0(3) . .
N1 C19 N2 112.7(3) . .
C32 N5 C11 105.4(3) . .
O1 C3 C7 116.5(3) . .
O2 C3 C7 120.3(4) . .
O2 C3 O1 123.2(4) . .
C16 C13 C1B 120.7(4) . .
C1C C13 C16 117.3(3) . .
C1C C13 C1B 122.0(4) . .
C4 C8 C18 120.2(4) . .
C6 C8 C4 117.6(4) . .
C6 C8 C18 122.1(4) . .
C8 C6 C7 122.5(3) . .
C2 C9 C5 119.9(3) . .
C2 C9 C4 119.3(3) . .
C4 C9 C5 120.6(3) . .
C14 C46 N10 109.2(3) . .
C19 N1 Zn1 122.8(3) . .
C19 N1 C20 104.7(3) . .
C20 N1 Zn1 132.0(3) . .
C43 C12 N11 109.8(3) . .
O8 C17 Zn2 68.3(3) . .
O8 C17 C15 121.1(5) . .
C15 C17 Zn2 168.4(4) . .
O7 C17 Zn2 53.0(2) . .
O7 C17 O8 121.0(4) . .
O7 C17 C15 117.9(5) . .
C46 C14 N9 109.0(3) . .
N9 C47 N10 109.6(4) . .
C47 N9 C14 106.9(4) . .
C35B C36B N8 103.9(8) . .
C1 C16 C13 121.9(3) . .
C17 O7 Zn2 97.9(3) . .
C15 C1A C1 119.9(3) . .
C21 C20 N1 110.5(4) . .
C29B C30B N4 104.5(8) . .
C15 C1C C13 121.9(4) . .
C20 C21 N2 106.4(4) . .
C36B C35B N7 110.7(7) . .
C30B C29B N3 109.0(8) . .
C35A C36A N8 108.0(7) . .
C36A C35A N7 108.3(7) . .
C29A C30A N4 106.9(7) . .
N3 C29A C30A 110.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.410(3) .
Zn1 C10 2.553(4) .
Zn1 N7 2.027(3) .
Zn1 O1 1.967(2) .
Zn1 O6 2.068(3) .
Zn1 N1 2.043(3) .
Zn2 O3 1.988(2) 2_667
Zn2 N11 2.029(3) 2_666
Zn2 N3 2.056(3) 2_667
Zn2 O8 2.385(4) .
Zn2 C17 2.545(5) .
Zn2 O7 2.051(3) .
N10 C39 1.416(4) .
N10 C46 1.376(4) .
N10 C47 1.363(4) .
N12 C41 1.435(4) .
N12 C43 1.372(4) .
N12 C44 1.344(4) .
N4 C26 1.418(4) .
N4 C28 1.335(4) .
N4 C30B 1.464(10) .
N4 C30A 1.337(8) .
O5 C10 1.227(5) .
C23 N2 1.433(4) .
C23 C22 1.382(4) .
C23 C24 1.368(4) .
N2 C19 1.340(4) .
N2 C21 1.361(5) .
O4 C5 1.245(4) .
C37 N8 1.423(4) .
C37 C38 1.373(4) .
C37 C42 1.391(4) .
O3 Zn2 1.988(2) 2_667
O3 C5 1.277(4) .
N8 C34 1.336(4) .
N8 C36B 1.401(9) .
N8 C36A 1.404(8) .
C2 C7 1.385(4) .
C2 C9 1.386(4) .
C7 C3 1.510(5) .
C7 C6 1.386(5) .
C39 C38 1.386(4) .
C39 C40 1.391(4) .
C22 C26 1.375(4) .
C41 C40 1.383(4) .
C41 C42 1.378(4) .
C27 C25 1.385(4) .
C27 C26 1.374(4) .
N6 C25 1.419(4) .
N6 C31 1.373(4) .
N6 C32 1.367(4) .
C24 C25 1.391(5) .
C34 N7 1.298(4) .
N11 Zn2 2.029(3) 2_666
N11 C44 1.312(4) .
N11 C12 1.368(4) .
C10 C1 1.512(5) .
C10 O6 1.266(5) .
C11 C31 1.328(5) .
C11 N5 1.382(5) .
N3 Zn2 2.056(3) 2_667
N3 C28 1.299(4) .
N3 C29B 1.444(10) .
N3 C29A 1.329(9) .
C43 C12 1.343(5) .
O8 C17 1.254(6) .
N7 C35B 1.453(10) .
N7 C35A 1.345(8) .
C1 C16 1.380(5) .
C1 C1A 1.385(5) .
C5 C9 1.500(5) .
O1 C3 1.263(5) .
C4 C8 1.394(5) .
C4 C9 1.389(5) .
C32 N5 1.305(5) .
C15 C17 1.501(5) .
C15 C1A 1.382(5) .
C15 C1C 1.381(5) .
C19 N1 1.300(4) .
C3 O2 1.221(5) .
C13 C16 1.388(5) .
C13 C1B 1.507(5) .
C13 C1C 1.383(5) .
C8 C6 1.379(5) .
C8 C18 1.508(5) .
C46 C14 1.311(5) .
N1 C20 1.354(5) .
C17 O7 1.251(6) .
C14 N9 1.363(5) .
C47 N9 1.339(5) .
C36B C35B 1.352(11) .
C20 C21 1.339(6) .
C30B C29B 1.361(10) .
C36A C35A 1.343(11) .
C30A C29A 1.336(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Zn1 O5 C10 C1 -167.9(3) .
Zn1 O5 C10 O6 10.9(4) .
Zn1 C10 C1 C16 46.5(13) .
Zn1 C10 C1 C1A -131.6(11) .
Zn1 N7 C35B C36B -170.6(8) .
Zn1 N7 C35A C36A -179.8(8) .
Zn1 O1 C3 C7 -173.4(2) .
Zn1 O1 C3 O2 4.9(5) .
Zn1 N1 C20 C21 171.3(3) .
Zn2 O3 C5 O4 -1.6(4) 2_667
Zn2 O3 C5 C9 177.3(2) 2_667
Zn2 N11 C44 N12 -166.8(2) 2_666
Zn2 N11 C12 C43 168.1(2) 2_666
Zn2 N3 C28 N4 174.0(2) 2_667
Zn2 N3 C29B C30B -165.9(8) 2_667
Zn2 N3 C29A C30A 178.6(7) 2_667
Zn2 O8 C17 C15 172.3(4) .
Zn2 O8 C17 O7 -5.4(4) .
N10 C39 C38 C37 176.5(3) .
N10 C39 C40 C41 -175.7(3) .
N10 C46 C14 N9 0.1(5) .
N10 C47 N9 C14 -0.9(5) .
N12 C41 C40 C39 177.5(3) .
N12 C41 C42 C37 -179.3(3) .
N12 C43 C12 N11 -0.7(4) .
N4 C30B C29B N3 -0.8(14) .
N4 C30A C29A N3 -1.7(16) .
O5 Zn1 C10 C1 134.9(13) .
O5 Zn1 C10 O6 -168.4(4) .
O5 Zn1 N7 C34 -6.1(5) .
O5 Zn1 N7 C35B 151.1(7) .
O5 Zn1 N7 C35A -175.8(7) .
O5 Zn1 O1 C3 88.3(3) .
O5 Zn1 O6 C10 6.5(2) .
O5 Zn1 N1 C19 92.8(3) .
O5 Zn1 N1 C20 -78.2(4) .
O5 C10 C1 C16 176.1(4) .
O5 C10 C1 C1A -2.0(6) .
O5 C10 O6 Zn1 -12.8(4) .
C23 N2 C19 N1 177.0(3) .
C23 N2 C21 C20 -177.4(4) .
C23 C22 C26 N4 178.8(3) .
C23 C22 C26 C27 2.1(5) .
C23 C24 C25 C27 1.9(5) .
C23 C24 C25 N6 -176.6(3) .
N2 C23 C22 C26 -179.9(3) .
N2 C23 C24 C25 177.8(3) .
N2 C19 N1 Zn1 -172.7(2) .
N2 C19 N1 C20 0.4(4) .
O4 C5 C9 C2 177.2(3) .
O4 C5 C9 C4 1.1(5) .
C37 N8 C34 N7 178.4(3) .
C37 N8 C36B C35B 175.4(8) .
C37 N8 C36A C35A -172.2(8) .
O3 Zn2 O8 C17 50.7(4) 2_667
O3 Zn2 C17 O8 -155.5(2) 2_667
O3 Zn2 C17 C15 59.4(18) 2_667
O3 Zn2 C17 O7 18.7(4) 2_667
O3 Zn2 O7 C17 -165.9(3) 2_667
O3 C5 C9 C2 -1.7(5) .
O3 C5 C9 C4 -177.8(3) .
N8 C37 C38 C39 -179.4(3) .
N8 C37 C42 C41 -179.5(3) .
N8 C34 N7 Zn1 174.8(2) .
N8 C34 N7 C35B 13.3(7) .
N8 C34 N7 C35A -14.0(7) .
N8 C36B C35B N7 1.3(14) .
N8 C36A C35A N7 -0.9(14) .
C2 C7 C3 O1 3.5(5) .
C2 C7 C3 O2 -174.8(4) .
C2 C7 C6 C8 0.6(5) .
C7 C2 C9 C5 -175.5(3) .
C7 C2 C9 C4 0.7(5) .
C39 N10 C46 C14 173.5(3) .
C39 N10 C47 N9 -173.2(3) .
C22 C23 N2 C19 -16.8(5) .
C22 C23 N2 C21 159.2(4) .
C22 C23 C24 C25 0.2(5) .
C41 N12 C43 C12 178.6(3) .
C41 N12 C44 N11 -178.4(3) .
N6 C32 N5 C11 -0.4(4) .
C24 C23 N2 C19 165.5(3) .
C24 C23 N2 C21 -18.5(5) .
C24 C23 C22 C26 -2.2(5) .
C34 N8 C36B C35B 6.6(12) .
C34 N8 C36A C35A -6.9(11) .
C34 N7 C35B C36B -8.7(12) .
C34 N7 C35A C36A 8.7(12) .
N11 Zn2 O8 C17 174.4(3) 2_666
N11 Zn2 C17 O8 -6.6(3) 2_666
N11 Zn2 C17 C15 -151.7(18) 2_666
N11 Zn2 C17 O7 167.6(3) 2_666
N11 Zn2 O7 C17 -21.7(4) 2_666
C25 C27 C26 N4 -176.7(3) .
C25 C27 C26 C22 0.0(5) .
C25 N6 C31 C11 -173.9(3) .
C25 N6 C32 N5 174.1(3) .
C38 C37 N8 C34 -176.2(3) .
C38 C37 N8 C36B 17.3(8) .
C38 C37 N8 C36A -14.5(9) .
C38 C37 C42 C41 1.5(5) .
C38 C39 C40 C41 2.2(5) .
C40 C39 C38 C37 -1.4(5) .
C40 C41 C42 C37 -0.7(5) .
C10 Zn1 N7 C34 -16.1(4) .
C10 Zn1 N7 C35B 141.1(7) .
C10 Zn1 N7 C35A 174.3(7) .
C10 Zn1 O1 C3 79.0(3) .
C10 Zn1 N1 C19 121.0(3) .
C10 Zn1 N1 C20 -50.0(4) .
C10 C1 C16 C13 -179.1(4) .
C10 C1 C1A C15 -179.7(3) .
N3 Zn2 O8 C17 -87.6(3) 2_667
N3 Zn2 C17 O8 96.2(3) 2_667
N3 Zn2 C17 C15 -48.9(18) 2_667
N3 Zn2 C17 O7 -89.7(3) 2_667
N3 Zn2 O7 C17 93.3(3) 2_667
C43 N12 C41 C40 0.7(5) .
C43 N12 C41 C42 179.4(3) .
C43 N12 C44 N11 -0.4(4) .
O8 Zn2 C17 C15 -145.1(19) .
O8 Zn2 C17 O7 174.2(5) .
O8 Zn2 O7 C17 -3.3(3) .
O8 C17 O7 Zn2 6.3(5) .
N7 Zn1 O5 C10 -16.8(4) .
N7 Zn1 C10 O5 171.2(2) .
N7 Zn1 C10 C1 -53.9(12) .
N7 Zn1 C10 O6 2.8(3) .
N7 Zn1 O1 C3 -77.5(3) .
N7 Zn1 O6 C10 -177.8(2) .
N7 Zn1 N1 C19 -110.2(3) .
N7 Zn1 N1 C20 78.9(4) .
C26 N4 C28 N3 -173.1(3) .
C26 N4 C30B C29B 168.2(8) .
C26 N4 C30A C29A -179.1(8) .
C26 C27 C25 N6 176.5(3) .
C26 C27 C25 C24 -2.1(5) .
C1 C10 O6 Zn1 166.1(3) .
C42 C37 N8 C34 4.8(5) .
C42 C37 N8 C36B -161.7(7) .
C42 C37 N8 C36A 166.5(8) .
C42 C37 C38 C39 -0.5(5) .
C42 C41 C40 C39 -1.1(5) .
O1 Zn1 O5 C10 -163.0(2) .
O1 Zn1 C10 O5 19.9(3) .
O1 Zn1 C10 C1 154.8(11) .
O1 Zn1 C10 O6 -148.5(2) .
O1 Zn1 N7 C34 138.6(3) .
O1 Zn1 N7 C35B -64.2(7) .
O1 Zn1 N7 C35A -31.1(7) .
O1 Zn1 O6 C10 49.6(3) .
O1 Zn1 N1 C19 -1.4(3) .
O1 Zn1 N1 C20 -172.4(4) .
C4 C8 C6 C7 -0.5(5) .
C31 N6 C25 C27 -2.1(5) .
C31 N6 C25 C24 176.5(3) .
C31 N6 C32 N5 0.3(4) .
C31 C11 N5 C32 0.3(4) .
O6 Zn1 O5 C10 -6.7(2) .
O6 Zn1 C10 O5 168.4(4) .
O6 Zn1 C10 C1 -56.7(11) .
O6 Zn1 N7 C34 -14.7(3) .
O6 Zn1 N7 C35B 142.5(7) .
O6 Zn1 N7 C35A 175.6(7) .
O6 Zn1 O1 C3 53.0(3) .
O6 Zn1 N1 C19 149.5(3) .
O6 Zn1 N1 C20 -21.5(4) .
O6 C10 C1 C16 -2.8(6) .
O6 C10 C1 C1A 179.1(4) .
C28 N4 C26 C22 25.3(5) .
C28 N4 C26 C27 -157.9(3) .
C28 N4 C30B C29B 8.0(11) .
C28 N4 C30A C29A -7.4(12) .
C28 N3 C29B C30B -6.9(12) .
C28 N3 C29A C30A 10.1(13) .
C32 N6 C25 C27 -174.5(3) .
C32 N6 C25 C24 4.1(5) .
C32 N6 C31 C11 -0.1(4) .
C15 C17 O7 Zn2 -171.5(3) .
C44 N12 C41 C40 178.3(3) .
C44 N12 C41 C42 -3.1(5) .
C44 N12 C43 C12 0.6(4) .
C44 N11 C12 C43 0.5(4) .
C19 N2 C21 C20 -0.8(5) .
C19 N1 C20 C21 -0.9(5) .
N5 C11 C31 N6 -0.1(4) .
C3 C7 C6 C8 -174.8(3) .
C8 C4 C9 C2 -0.7(5) .
C8 C4 C9 C5 175.5(3) .
C6 C7 C3 O1 178.8(3) .
C6 C7 C3 O2 0.5(6) .
C9 C2 C7 C3 174.7(3) .
C9 C2 C7 C6 -0.7(5) .
C9 C4 C8 C6 0.6(5) .
C9 C4 C8 C18 -177.1(3) .
C46 N10 C39 C38 -167.2(3) .
C46 N10 C39 C40 10.7(5) .
C46 N10 C47 N9 1.0(5) .
C46 C14 N9 C47 0.5(5) .
N1 Zn1 O5 C10 97.7(2) .
N1 Zn1 C10 O5 -83.1(2) .
N1 Zn1 C10 C1 51.8(12) .
N1 Zn1 C10 O6 108.5(3) .
N1 Zn1 N7 C34 -118.5(3) .
N1 Zn1 N7 C35B 38.8(7) .
N1 Zn1 N7 C35A 71.9(7) .
N1 Zn1 O1 C3 178.7(3) .
N1 Zn1 O6 C10 -75.4(3) .
N1 C20 C21 N2 1.0(6) .
C12 N11 C44 N12 -0.1(4) .
C17 C15 C1A C1 178.4(4) .
C17 C15 C1C C13 179.0(4) .
C47 N10 C39 C38 5.8(5) .
C47 N10 C39 C40 -176.3(3) .
C47 N10 C46 C14 -0.7(4) .
C36B N8 C34 N7 -13.4(7) .
C36B N8 C36A C35A 98.9(16) .
C16 C1 C1A C15 2.2(6) .
C16 C13 C1C C15 2.8(6) .
O7 Zn2 O8 C17 3.3(3) .
O7 Zn2 C17 O8 -174.2(5) .
O7 Zn2 C17 C15 40.7(17) .
C18 C8 C6 C7 177.1(3) .
C1A C1 C16 C13 -1.1(6) .
C1A C15 C17 Zn2 -14(2) .
C1A C15 C17 O8 -155.6(4) .
C1A C15 C17 O7 22.2(6) .
C1A C15 C1C C13 -1.8(6) .
C30B N4 C26 C22 -130.9(7) .
C30B N4 C26 C27 45.9(8) .
C30B N4 C28 N3 -13.4(7) .
C30B N4 C30A C29A 90.8(17) .
C1B C13 C16 C1 179.2(4) .
C1B C13 C1C C15 -177.8(4) .
C1C C15 C17 Zn2 165.3(16) .
C1C C15 C17 O8 23.6(6) .
C1C C15 C17 O7 -158.6(4) .
C1C C15 C1A C1 -0.8(6) .
C1C C13 C16 C1 -1.4(6) .
C21 N2 C19 N1 0.2(4) .
C35B N7 C35A C36A -76.8(15) .
C29B N3 C28 N4 12.7(7) .
C29B N3 C29A C30A -88.9(17) .
C36A N8 C34 N7 13.1(7) .
C36A N8 C36B C35B -74.6(15) .
C35A N7 C35B C36B 92.7(17) .
C30A N4 C26 C22 -164.6(8) .
C30A N4 C26 C27 12.2(9) .
C30A N4 C28 N3 14.7(7) .
C30A N4 C30B C29B -81.3(16) .
C29A N3 C28 N4 -15.4(8) .
C29A N3 C29B C30B 81.1(16) .
