#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/72/2017294.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017294
loop_
_publ_author_name
'Li, Ya-Ping'
'Sun, Da-Jun'
'Zang, Hu'
'Su, Guan-Fang'
'Li, Yu-Lin'
_publ_section_title
;A novel parallel interpenetrating two-dimensional (4,4) network:
 poly[[μ₂-1,4-bis(imidazol-1-ylmethyl)benzene](μ₂-naphthalene-1,4-dicarboxylato)zinc(II)]
;
_journal_coeditor_code           GD3296
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m340
_journal_page_last               m342
_journal_paper_doi               10.1107/S0108270109029084
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C12 H6 O4) (C14 H14 N4)]'
_chemical_formula_moiety         'C26 H20 N4 O4 Zn1'
_chemical_formula_sum            'C26 H20 N4 O4 Zn'
_chemical_formula_weight         517.83
_chemical_name_systematic
;
poly[[μ₂-1,4-bis(imidazol-1-ylmethyl)benzene](μ₂-naphthalene-1,4-
dicarboxylato)zinc(II)]
;
_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-97
_cell_angle_alpha                96.319(4)
_cell_angle_beta                 93.869(5)
_cell_angle_gamma                100.628(4)
_cell_formula_units_Z            4
_cell_length_a                   10.4112(5)
_cell_length_b                   11.5745(5)
_cell_length_c                   19.1907(9)
_cell_measurement_reflns_used    9159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.01
_cell_volume                     2249.95(18)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.1313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22060
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                4749
_reflns_number_total             9159
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3296.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C26 H20 N4 O4 Zn1'
_cod_database_code               2017294
_cod_database_fobs_code          2017294
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2626(4) 0.3646(4) 0.5233(2) 0.0351(10) Uani d . 1 . .
C C2 0.2869(3) 0.3098(3) 0.45137(19) 0.0302(9) Uani d . 1 . .
C C3 0.3643(4) 0.3798(4) 0.4111(2) 0.0418(11) Uani d . 1 . .
H H3 0.4072 0.4553 0.4305 0.050 Uiso calc R 1 . .
C C4 0.3796(4) 0.3392(4) 0.3412(2) 0.0412(11) Uani d . 1 . .
H H4 0.4352 0.3871 0.3155 0.049 Uiso calc R 1 . .
C C5 0.3147(4) 0.2308(4) 0.31005(19) 0.0338(10) Uani d . 1 . .
C C6 0.3308(5) 0.1920(4) 0.2336(2) 0.0372(10) Uani d . 1 . .
C C7 0.2391(4) 0.1540(3) 0.35079(19) 0.0321(9) Uani d . 1 . .
C C8 0.1765(4) 0.0361(4) 0.3232(2) 0.0481(11) Uani d . 1 . .
H H8 0.1796 0.0108 0.2758 0.058 Uiso calc R 1 . .
C C9 0.1127(4) -0.0403(4) 0.3637(2) 0.0514(12) Uani d . 1 . .
H H9 0.0715 -0.1162 0.3439 0.062 Uiso calc R 1 . .
C C10 0.1090(4) -0.0044(4) 0.4353(2) 0.0467(11) Uani d . 1 . .
H H10 0.0698 -0.0582 0.4638 0.056 Uiso calc R 1 . .
C C11 0.1621(4) 0.1084(4) 0.4638(2) 0.0376(10) Uani d . 1 . .
H H11 0.1555 0.1312 0.5112 0.045 Uiso calc R 1 . .
C C12 0.2271(3) 0.1920(3) 0.42316(19) 0.0308(9) Uani d . 1 . .
C C13 0.3942(4) 0.2548(4) 0.02233(19) 0.0308(9) Uani d . 1 . .
C C14 0.3324(3) 0.2869(3) -0.04431(18) 0.0276(9) Uani d . 1 . .
C C15 0.4038(4) 0.3724(4) -0.0767(2) 0.0378(10) Uani d . 1 . .
H H15 0.4835 0.4147 -0.0547 0.045 Uiso calc R 1 . .
C C16 0.3590(4) 0.3981(4) -0.1435(2) 0.0473(11) Uani d . 1 . .
H H16 0.4086 0.4586 -0.1640 0.057 Uiso calc R 1 . .
C C17 0.2454(4) 0.3362(4) -0.1782(2) 0.0396(11) Uani d . 1 . .
C C18 0.2046(5) 0.3659(6) -0.2510(3) 0.0648(16) Uani d . 1 . .
C C19 0.1625(4) 0.2497(3) -0.14372(19) 0.0301(9) Uani d . 1 . .
C C20 0.0360(4) 0.1912(4) -0.1743(2) 0.0457(12) Uani d . 1 . .
H H20 0.0093 0.2008 -0.2202 0.055 Uiso calc R 1 . .
C C21 -0.0468(4) 0.1210(4) -0.1372(2) 0.0496(12) Uani d . 1 . .
H H21 -0.1293 0.0828 -0.1577 0.059 Uiso calc R 1 . .
C C22 -0.0072(4) 0.1068(4) -0.0683(2) 0.0441(11) Uani d . 1 . .
H H22 -0.0650 0.0616 -0.0424 0.053 Uiso calc R 1 . .
C C23 0.1147(4) 0.1582(3) -0.0386(2) 0.0346(10) Uani d . 1 . .
H H23 0.1395 0.1465 0.0071 0.042 Uiso calc R 1 . .
C C24 0.2049(3) 0.2290(3) -0.07573(19) 0.0273(9) Uani d . 1 . .
C C25 0.7383(4) 0.2540(3) 0.15535(19) 0.0290(9) Uani d . 1 . .
H H25 0.7109 0.3239 0.1704 0.035 Uiso calc R 1 . .
C C26 0.7387(4) 0.0760(3) 0.11086(19) 0.0338(10) Uani d . 1 . .
H H26 0.7104 -0.0013 0.0891 0.041 Uiso calc R 1 . .
C C27 0.8634(4) 0.1259(4) 0.1338(2) 0.0373(10) Uani d . 1 . .
H H27 0.9363 0.0903 0.1309 0.045 Uiso calc R 1 . .
C C28 0.9778(4) 0.3254(4) 0.1959(2) 0.0395(10) Uani d . 1 . .
H H28A 1.0411 0.2827 0.2150 0.047 Uiso calc R 1 . .
H H28B 0.9510 0.3735 0.2349 0.047 Uiso calc R 1 . .
C C29 1.0433(4) 0.4059(3) 0.1467(2) 0.0320(9) Uani d . 1 . .
C C30 0.9818(4) 0.4899(4) 0.1200(2) 0.0363(10) Uani d . 1 . .
H H30 0.8955 0.4916 0.1290 0.044 Uiso calc R 1 . .
C C31 1.0448(4) 0.5704(3) 0.0808(2) 0.0350(10) Uani d . 1 . .
H H31 1.0012 0.6258 0.0633 0.042 Uiso calc R 1 . .
C C32 1.1730(4) 0.5699(3) 0.06681(19) 0.0318(9) Uani d . 1 . .
C C33 1.2333(4) 0.4839(4) 0.0904(2) 0.0406(11) Uani d . 1 . .
H H33 1.3185 0.4810 0.0796 0.049 Uiso calc R 1 . .
C C34 1.1706(4) 0.4024(3) 0.1293(2) 0.0358(10) Uani d . 1 . .
H H34 1.2130 0.3443 0.1443 0.043 Uiso calc R 1 . .
C C35 1.2479(4) 0.6655(3) 0.0295(2) 0.0372(10) Uani d . 1 . .
H H35A 1.3120 0.6333 0.0028 0.045 Uiso calc R 1 . .
H H35B 1.1876 0.6915 -0.0035 0.045 Uiso calc R 1 . .
C C36 1.3479(4) 0.8788(3) 0.06507(19) 0.0306(9) Uani d . 1 . .
H H36 1.3297 0.9020 0.0212 0.037 Uiso calc R 1 . .
C C37 1.4127(4) 0.8816(4) 0.1728(2) 0.0439(11) Uani d . 1 . .
H H37 1.4488 0.9082 0.2187 0.053 Uiso calc R 1 . .
C C38 1.3572(4) 0.7693(4) 0.1486(2) 0.0489(12) Uani d . 1 . .
H H38 1.3485 0.7047 0.1739 0.059 Uiso calc R 1 . .
C C39 -0.1608(4) 0.3296(4) 0.5787(2) 0.0410(10) Uani d . 1 . .
H H39 -0.1389 0.3109 0.5332 0.049 Uiso calc R 1 . .
C C40 -0.1474(4) 0.3919(4) 0.6870(2) 0.0575(14) Uani d . 1 . .
H H40 -0.1141 0.4245 0.7325 0.069 Uiso calc R 1 . .
C C41 -0.2746(4) 0.3482(5) 0.6666(2) 0.0666(15) Uani d . 1 . .
H H41 -0.3442 0.3466 0.6947 0.080 Uiso calc R 1 . .
C C42 -0.4026(4) 0.2510(4) 0.5520(2) 0.0574(13) Uani d . 1 . .
H H42A -0.3791 0.2161 0.5075 0.069 Uiso calc R 1 . .
H H42B -0.4530 0.3109 0.5423 0.069 Uiso calc R 1 . .
C C43 -0.4853(4) 0.1565(4) 0.5865(2) 0.0448(11) Uani d . 1 . .
C C44 -0.4556(4) 0.0454(4) 0.5854(2) 0.0492(12) Uani d . 1 . .
H H44 -0.3867 0.0266 0.5609 0.059 Uiso calc R 1 . .
C C45 -0.5281(5) -0.0383(4) 0.6207(2) 0.0503(12) Uani d . 1 . .
H H45 -0.5071 -0.1131 0.6198 0.060 Uiso calc R 1 . .
C C46 -0.6316(4) -0.0125(4) 0.6573(2) 0.0401(10) Uani d . 1 . .
C C47 -0.6602(4) 0.0979(4) 0.6577(2) 0.0483(12) Uani d . 1 . .
H H47 -0.7300 0.1162 0.6817 0.058 Uiso calc R 1 . .
C C48 -0.5889(4) 0.1820(4) 0.6238(2) 0.0461(11) Uani d . 1 . .
H H48 -0.6097 0.2570 0.6256 0.055 Uiso calc R 1 . .
C C49 -0.7005(5) -0.0992(4) 0.7018(2) 0.0532(12) Uani d . 1 . .
H H49A -0.6354 -0.1214 0.7336 0.064 Uiso calc R 1 . .
H H49B -0.7574 -0.0602 0.7302 0.064 Uiso calc R 1 . .
C C50 -0.7537(4) -0.3163(4) 0.6613(2) 0.0377(10) Uani d . 1 . .
H H50 -0.6779 -0.3332 0.6830 0.045 Uiso calc R 1 . .
C C51 -0.9397(4) -0.3331(4) 0.6034(2) 0.0433(11) Uani d . 1 . .
H H51 -1.0188 -0.3659 0.5770 0.052 Uiso calc R 1 . .
C C52 -0.8975(4) -0.2183(4) 0.6244(2) 0.0513(12) Uani d . 1 . .
H H52 -0.9405 -0.1570 0.6155 0.062 Uiso calc R 1 . .
N N1 0.6596(3) 0.1573(3) 0.12458(15) 0.0268(7) Uani d . 1 . .
N N2 0.8624(3) 0.2393(3) 0.16229(15) 0.0303(8) Uani d . 1 . .
N N3 1.3158(3) 0.7682(3) 0.07956(16) 0.0308(7) Uani d . 1 . .
N N4 1.4084(3) 0.9518(3) 0.11971(16) 0.0305(8) Uani d . 1 . .
N N5 -0.0744(3) 0.3814(3) 0.63125(17) 0.0373(8) Uani d . 1 . .
N N6 -0.2822(3) 0.3068(3) 0.59723(17) 0.0424(9) Uani d . 1 . .
N N7 -0.7797(3) -0.2080(3) 0.66147(16) 0.0379(8) Uani d . 1 . .
N N8 -0.8493(3) -0.3961(3) 0.62635(16) 0.0333(8) Uani d . 1 . .
O O1 0.1452(3) 0.3404(3) 0.53991(13) 0.0447(7) Uani d . 1 . .
O O2 0.3522(3) 0.4298(3) 0.56122(15) 0.0543(8) Uani d . 1 . .
O O3 0.2339(3) 0.1529(3) 0.19147(14) 0.0507(8) Uani d . 1 . .
O O4 0.4494(3) 0.2037(3) 0.21793(13) 0.0457(7) Uani d . 1 . .
O O5 0.3688(2) 0.1459(2) 0.03180(13) 0.0363(6) Uani d . 1 . .
O O6 0.4696(3) 0.3310(3) 0.06274(14) 0.0459(7) Uani d . 1 . .
O O7 0.2240(5) 0.4703(4) -0.2604(2) 0.1041(16) Uani d . 1 . .
O O8 0.1547(4) 0.2877(4) -0.29806(18) 0.0896(14) Uani d . 1 . .
Zn Zn2 0.12582(4) 0.42540(4) 0.63090(2) 0.03215(14) Uani d . 1 . .
Zn Zn1 0.46017(4) 0.13060(4) 0.12193(2) 0.02786(13) Uani d . 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 C1 O1 . . 123.8(4) ?
O2 C1 C2 . . 120.3(4) ?
O1 C1 C2 . . 115.9(4) ?
C3 C2 C12 . . 119.6(3) ?
C3 C2 C1 . . 117.9(4) ?
C12 C2 C1 . . 122.4(3) ?
C2 C3 C4 . . 121.0(4) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C5 C4 C3 . . 121.3(4) ?
C5 C4 H4 . . 119.4 ?
C3 C4 H4 . . 119.4 ?
C4 C5 C7 . . 119.3(4) ?
C4 C5 C6 . . 119.5(4) ?
C7 C5 C6 . . 121.1(4) ?
O3 C6 O4 . . 124.5(4) ?
O3 C6 C5 . . 120.5(4) ?
O4 C6 C5 . . 115.0(4) ?
C5 C7 C8 . . 122.4(4) ?
C5 C7 C12 . . 120.1(4) ?
C8 C7 C12 . . 117.5(3) ?
C9 C8 C7 . . 122.3(4) ?
C9 C8 H8 . . 118.9 ?
C7 C8 H8 . . 118.9 ?
C8 C9 C10 . . 119.6(4) ?
C8 C9 H9 . . 120.2 ?
C10 C9 H9 . . 120.2 ?
C11 C10 C9 . . 120.6(4) ?
C11 C10 H10 . . 119.7 ?
C9 C10 H10 . . 119.7 ?
C10 C11 C12 . . 121.7(4) ?
C10 C11 H11 . . 119.2 ?
C12 C11 H11 . . 119.2 ?
C11 C12 C2 . . 123.4(4) ?
C11 C12 C7 . . 118.1(4) ?
C2 C12 C7 . . 118.4(3) ?
O6 C13 O5 . . 123.3(4) ?
O6 C13 C14 . . 119.9(4) ?
O5 C13 C14 . . 116.7(3) ?
C15 C14 C24 . . 119.1(3) ?
C15 C14 C13 . . 117.8(3) ?
C24 C14 C13 . . 123.0(3) ?
C14 C15 C16 . . 121.2(4) ?
C14 C15 H15 . . 119.4 ?
C16 C15 H15 . . 119.4 ?
C17 C16 C15 . . 121.2(4) ?
C17 C16 H16 . . 119.4 ?
C15 C16 H16 . . 119.4 ?
C16 C17 C19 . . 119.4(4) ?
C16 C17 C18 . . 118.6(5) ?
C19 C17 C18 . . 122.0(4) ?
O8 C18 O7 . . 121.5(5) ?
O8 C18 C17 . . 120.8(6) ?
O7 C18 C17 . . 117.8(6) ?
C24 C19 C20 . . 119.1(4) ?
C24 C19 C17 . . 118.9(4) ?
C20 C19 C17 . . 121.9(4) ?
C21 C20 C19 . . 120.8(4) ?
C21 C20 H20 . . 119.6 ?
C19 C20 H20 . . 119.6 ?
C20 C21 C22 . . 119.7(4) ?
C20 C21 H21 . . 120.1 ?
C22 C21 H21 . . 120.1 ?
C23 C22 C21 . . 120.7(4) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C22 C23 C24 . . 121.4(4) ?
C22 C23 H23 . . 119.3 ?
C24 C23 H23 . . 119.3 ?
C19 C24 C23 . . 118.0(3) ?
C19 C24 C14 . . 119.7(3) ?
C23 C24 C14 . . 122.1(3) ?
N1 C25 N2 . . 111.5(3) ?
N1 C25 H25 . . 124.2 ?
N2 C25 H25 . . 124.2 ?
C27 C26 N1 . . 109.2(3) ?
C27 C26 H26 . . 125.4 ?
N1 C26 H26 . . 125.4 ?
C26 C27 N2 . . 106.7(3) ?
C26 C27 H27 . . 126.7 ?
N2 C27 H27 . . 126.7 ?
N2 C28 C29 . . 113.7(3) ?
N2 C28 H28A . . 108.8 ?
C29 C28 H28A . . 108.8 ?
N2 C28 H28B . . 108.8 ?
C29 C28 H28B . . 108.8 ?
H28A C28 H28B . . 107.7 ?
C30 C29 C34 . . 117.6(4) ?
C30 C29 C28 . . 121.2(3) ?
C34 C29 C28 . . 121.2(4) ?
C31 C30 C29 . . 121.6(4) ?
C31 C30 H30 . . 119.2 ?
C29 C30 H30 . . 119.2 ?
C30 C31 C32 . . 120.4(4) ?
C30 C31 H31 . . 119.8 ?
C32 C31 H31 . . 119.8 ?
C33 C32 C31 . . 118.7(4) ?
C33 C32 C35 . . 120.4(3) ?
C31 C32 C35 . . 120.8(4) ?
C34 C33 C32 . . 121.3(4) ?
C34 C33 H33 . . 119.4 ?
C32 C33 H33 . . 119.4 ?
C33 C34 C29 . . 120.4(4) ?
C33 C34 H34 . . 119.8 ?
C29 C34 H34 . . 119.8 ?
N3 C35 C32 . . 111.6(3) ?
N3 C35 H35A . . 109.3 ?
C32 C35 H35A . . 109.3 ?
N3 C35 H35B . . 109.3 ?
C32 C35 H35B . . 109.3 ?
H35A C35 H35B . . 108.0 ?
N4 C36 N3 . . 112.5(3) ?
N4 C36 H36 . . 123.8 ?
N3 C36 H36 . . 123.8 ?
C38 C37 N4 . . 109.9(4) ?
C38 C37 H37 . . 125.1 ?
N4 C37 H37 . . 125.1 ?
C37 C38 N3 . . 106.6(4) ?
C37 C38 H38 . . 126.7 ?
N3 C38 H38 . . 126.7 ?
N5 C39 N6 . . 113.1(3) ?
N5 C39 H39 . . 123.5 ?
N6 C39 H39 . . 123.5 ?
C41 C40 N5 . . 110.0(4) ?
C41 C40 H40 . . 125.0 ?
N5 C40 H40 . . 125.0 ?
C40 C41 N6 . . 106.8(4) ?
C40 C41 H41 . . 126.6 ?
N6 C41 H41 . . 126.6 ?
N6 C42 C43 . . 111.2(3) ?
N6 C42 H42A . . 109.4 ?
C43 C42 H42A . . 109.4 ?
N6 C42 H42B . . 109.4 ?
C43 C42 H42B . . 109.4 ?
H42A C42 H42B . . 108.0 ?
C44 C43 C48 . . 118.6(4) ?
C44 C43 C42 . . 120.8(4) ?
C48 C43 C42 . . 120.6(4) ?
C43 C44 C45 . . 120.1(4) ?
C43 C44 H44 . . 120.0 ?
C45 C44 H44 . . 120.0 ?
C44 C45 C46 . . 121.0(4) ?
C44 C45 H45 . . 119.5 ?
C46 C45 H45 . . 119.5 ?
C47 C46 C45 . . 118.3(4) ?
C47 C46 C49 . . 120.8(4) ?
C45 C46 C49 . . 120.5(4) ?
C46 C47 C48 . . 121.6(4) ?
C46 C47 H47 . . 119.2 ?
C48 C47 H47 . . 119.2 ?
C47 C48 C43 . . 120.5(4) ?
C47 C48 H48 . . 119.7 ?
C43 C48 H48 . . 119.7 ?
N7 C49 C46 . . 114.5(3) ?
N7 C49 H49A . . 108.6 ?
C46 C49 H49A . . 108.6 ?
N7 C49 H49B . . 108.6 ?
C46 C49 H49B . . 108.6 ?
H49A C49 H49B . . 107.6 ?
N8 C50 N7 . . 110.9(3) ?
N8 C50 H50 . . 124.5 ?
N7 C50 H50 . . 124.5 ?
C52 C51 N8 . . 110.0(4) ?
C52 C51 H51 . . 125.0 ?
N8 C51 H51 . . 125.0 ?
C51 C52 N7 . . 106.4(4) ?
C51 C52 H52 . . 126.8 ?
N7 C52 H52 . . 126.8 ?
C25 N1 C26 . . 105.6(3) ?
C25 N1 Zn1 . . 123.8(2) ?
C26 N1 Zn1 . . 129.1(2) ?
C25 N2 C27 . . 107.0(3) ?
C25 N2 C28 . . 127.6(3) ?
C27 N2 C28 . . 125.3(3) ?
C36 N3 C38 . . 106.7(3) ?
C36 N3 C35 . . 125.6(3) ?
C38 N3 C35 . . 127.7(3) ?
C36 N4 C37 . . 104.4(3) ?
C36 N4 Zn1 . 1_665 124.8(3) ?
C37 N4 Zn1 . 1_665 130.5(3) ?
C39 N5 C40 . . 104.0(3) ?
C39 N5 Zn2 . . 127.9(3) ?
C40 N5 Zn2 . . 127.9(3) ?
C39 N6 C41 . . 106.0(3) ?
C39 N6 C42 . . 127.6(4) ?
C41 N6 C42 . . 126.4(4) ?
C50 N7 C52 . . 107.6(4) ?
C50 N7 C49 . . 125.3(4) ?
C52 N7 C49 . . 126.7(4) ?
C50 N8 C51 . . 105.1(3) ?
C50 N8 Zn2 . 1_445 124.8(3) ?
C51 N8 Zn2 . 1_445 128.2(3) ?
C1 O1 Zn2 . . 111.4(2) ?
C6 O4 Zn1 . . 111.6(3) ?
C13 O5 Zn1 . . 107.7(2) ?
C18 O7 Zn2 . 1_554 91.5(4) ?
C18 O8 Zn2 . 1_554 90.1(4) ?
O5 Zn1 O4 . . 131.58(11) y
O5 Zn1 N4 . 1_445 98.42(12) y
O4 Zn1 N4 . 1_445 108.08(12) y
O5 Zn1 N1 . . 115.50(11) y
O4 Zn1 N1 . . 97.48(12) y
N4 Zn1 N1 1_445 . 102.78(12) y
O1 Zn2 N8 . 1_665 111.14(12) y
O1 Zn2 N5 . . 99.11(12) y
N8 Zn2 N5 1_665 . 100.87(13) y
O1 Zn2 O7 . 1_556 140.89(14) y
N8 Zn2 O7 1_665 1_556 86.96(15) y
N5 Zn2 O7 . 1_556 111.53(15) y
O1 Zn2 O8 . 1_556 100.20(14) y
N8 Zn2 O8 1_665 1_556 143.68(15) y
N5 Zn2 O8 . 1_556 91.51(14) y
O7 Zn2 O8 1_556 1_556 56.80(15) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O2 . 1.223(5) ?
C1 O1 . 1.272(4) ?
C1 C2 . 1.513(5) ?
C2 C3 . 1.372(5) ?
C2 C12 . 1.421(5) ?
C3 C4 . 1.402(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.362(5) ?
C4 H4 . 0.9300 ?
C5 C7 . 1.414(5) ?
C5 C6 . 1.516(5) ?
C6 O3 . 1.231(5) ?
C6 O4 . 1.277(5) ?
C7 C8 . 1.426(5) ?
C7 C12 . 1.431(5) ?
C8 C9 . 1.353(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.397(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.358(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.414(5) ?
C11 H11 . 0.9300 ?
C13 O6 . 1.228(4) ?
C13 O5 . 1.275(5) ?
C13 C14 . 1.506(5) ?
C14 C15 . 1.358(5) ?
C14 C24 . 1.432(5) ?
C15 C16 . 1.415(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.354(6) ?
C16 H16 . 0.9300 ?
C17 C19 . 1.445(6) ?
C17 C18 . 1.527(6) ?
C18 O8 . 1.220(7) ?
C18 O7 . 1.222(6) ?
C19 C24 . 1.409(5) ?
C19 C20 . 1.420(6) ?
C20 C21 . 1.365(6) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.394(6) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.356(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.412(5) ?
C23 H23 . 0.9300 ?
C25 N1 . 1.313(4) ?
C25 N2 . 1.334(4) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.343(5) ?
C26 N1 . 1.377(4) ?
C26 H26 . 0.9300 ?
C27 N2 . 1.367(5) ?
C27 H27 . 0.9300 ?
C28 N2 . 1.472(5) ?
C28 C29 . 1.507(5) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C30 . 1.384(5) ?
C29 C34 . 1.395(5) ?
C30 C31 . 1.363(5) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.380(5) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.371(5) ?
C32 C35 . 1.509(5) ?
C33 C34 . 1.368(5) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?
C35 N3 . 1.477(5) ?
C35 H35A . 0.9700 ?
C35 H35B . 0.9700 ?
C36 N4 . 1.316(4) ?
C36 N3 . 1.326(5) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.339(6) ?
C37 N4 . 1.375(5) ?
C37 H37 . 0.9300 ?
C38 N3 . 1.363(5) ?
C38 H38 . 0.9300 ?
C39 N5 . 1.316(5) ?
C39 N6 . 1.323(5) ?
C39 H39 . 0.9300 ?
C40 C41 . 1.342(6) ?
C40 N5 . 1.361(5) ?
C40 H40 . 0.9300 ?
C41 N6 . 1.356(5) ?
C41 H41 . 0.9300 ?
C42 N6 . 1.474(5) ?
C42 C43 . 1.505(6) ?
C42 H42A . 0.9700 ?
C42 H42B . 0.9700 ?
C43 C44 . 1.376(6) ?
C43 C48 . 1.392(6) ?
C44 C45 . 1.382(6) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.386(6) ?
C45 H45 . 0.9300 ?
C46 C47 . 1.363(6) ?
C46 C49 . 1.502(6) ?
C47 C48 . 1.364(6) ?
C47 H47 . 0.9300 ?
C48 H48 . 0.9300 ?
C49 N7 . 1.476(5) ?
C49 H49A . 0.9700 ?
C49 H49B . 0.9700 ?
C50 N8 . 1.315(5) ?
C50 N7 . 1.330(5) ?
C50 H50 . 0.9300 ?
C51 C52 . 1.328(6) ?
C51 N8 . 1.371(5) ?
C51 H51 . 0.9300 ?
C52 N7 . 1.354(5) ?
C52 H52 . 0.9300 ?
Zn1 O4 . 1.960(3) y
Zn1 O5 . 1.958(2) y
Zn1 N1 . 2.038(3) y
Zn1 N4 1_445 2.035(3) y
Zn2 O1 . 1.950(2) ?
Zn2 O7 1_556 2.224(4) y
Zn2 O8 1_556 2.256(4) y
Zn2 N5 . 2.053(3) y
Zn2 N8 1_665 2.046(3) y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 C1 C2 C3 . . . . -41.9(5) ?
O1 C1 C2 C3 . . . . 136.7(4) ?
O2 C1 C2 C12 . . . . 141.6(4) ?
O1 C1 C2 C12 . . . . -39.8(5) ?
C12 C2 C3 C4 . . . . 3.5(6) ?
C1 C2 C3 C4 . . . . -173.1(4) ?
C2 C3 C4 C5 . . . . 2.4(6) ?
C3 C4 C5 C7 . . . . -5.4(6) ?
C3 C4 C5 C6 . . . . 178.1(4) ?
C4 C5 C6 O3 . . . . -129.8(4) ?
C7 C5 C6 O3 . . . . 53.8(5) ?
C4 C5 C6 O4 . . . . 50.0(5) ?
C7 C5 C6 O4 . . . . -126.5(4) ?
C4 C5 C7 C8 . . . . -175.2(4) ?
C6 C5 C7 C8 . . . . 1.3(6) ?
C4 C5 C7 C12 . . . . 2.5(6) ?
C6 C5 C7 C12 . . . . 179.0(3) ?
C5 C7 C8 C9 . . . . 174.8(4) ?
C12 C7 C8 C9 . . . . -3.0(6) ?
C7 C8 C9 C10 . . . . -1.1(7) ?
C8 C9 C10 C11 . . . . 3.9(7) ?
C9 C10 C11 C12 . . . . -2.5(6) ?
C10 C11 C12 C2 . . . . -178.3(4) ?
C10 C11 C12 C7 . . . . -1.7(6) ?
C3 C2 C12 C11 . . . . 170.5(4) ?
C1 C2 C12 C11 . . . . -13.2(6) ?
C3 C2 C12 C7 . . . . -6.1(5) ?
C1 C2 C12 C7 . . . . 170.3(3) ?
C5 C7 C12 C11 . . . . -173.6(4) ?
C8 C7 C12 C11 . . . . 4.2(5) ?
C5 C7 C12 C2 . . . . 3.2(5) ?
C8 C7 C12 C2 . . . . -179.0(3) ?
O6 C13 C14 C15 . . . . 33.3(5) ?
O5 C13 C14 C15 . . . . -143.4(3) ?
O6 C13 C14 C24 . . . . -148.8(3) ?
O5 C13 C14 C24 . . . . 34.5(5) ?
C24 C14 C15 C16 . . . . -5.2(6) ?
C13 C14 C15 C16 . . . . 172.7(3) ?
C14 C15 C16 C17 . . . . -1.8(6) ?
C15 C16 C17 C19 . . . . 5.6(6) ?
C15 C16 C17 C18 . . . . -178.2(4) ?
C16 C17 C18 O8 . . . . 140.4(5) ?
C19 C17 C18 O8 . . . . -43.5(6) ?
C16 C17 C18 O7 . . . . -39.4(6) ?
C19 C17 C18 O7 . . . . 136.7(5) ?
C16 C17 C19 C24 . . . . -2.3(5) ?
C18 C17 C19 C24 . . . . -178.3(4) ?
C16 C17 C19 C20 . . . . 173.2(4) ?
C18 C17 C19 C20 . . . . -2.8(6) ?
C24 C19 C20 C21 . . . . 3.7(6) ?
C17 C19 C20 C21 . . . . -171.8(4) ?
C19 C20 C21 C22 . . . . 0.3(6) ?
C20 C21 C22 C23 . . . . -2.6(6) ?
C21 C22 C23 C24 . . . . 1.0(6) ?
C20 C19 C24 C23 . . . . -5.2(5) ?
C17 C19 C24 C23 . . . . 170.5(3) ?
C20 C19 C24 C14 . . . . 179.7(3) ?
C17 C19 C24 C14 . . . . -4.6(5) ?
C22 C23 C24 C19 . . . . 2.9(5) ?
C22 C23 C24 C14 . . . . 177.9(3) ?
C15 C14 C24 C19 . . . . 8.4(5) ?
C13 C14 C24 C19 . . . . -169.4(3) ?
C15 C14 C24 C23 . . . . -166.5(3) ?
C13 C14 C24 C23 . . . . 15.6(5) ?
N1 C26 C27 N2 . . . . 0.1(4) ?
N2 C28 C29 C30 . . . . 68.1(5) ?
N2 C28 C29 C34 . . . . -115.1(4) ?
C34 C29 C30 C31 . . . . -3.0(6) ?
C28 C29 C30 C31 . . . . 173.8(4) ?
C29 C30 C31 C32 . . . . -0.1(6) ?
C30 C31 C32 C33 . . . . 2.9(6) ?
C30 C31 C32 C35 . . . . -174.1(4) ?
C31 C32 C33 C34 . . . . -2.5(6) ?
C35 C32 C33 C34 . . . . 174.6(4) ?
C32 C33 C34 C29 . . . . -0.7(6) ?
C30 C29 C34 C33 . . . . 3.4(6) ?
C28 C29 C34 C33 . . . . -173.4(4) ?
C33 C32 C35 N3 . . . . -88.3(4) ?
C31 C32 C35 N3 . . . . 88.7(4) ?
N4 C37 C38 N3 . . . . -0.6(5) ?
N5 C40 C41 N6 . . . . 1.4(6) ?
N6 C42 C43 C44 . . . . -80.0(5) ?
N6 C42 C43 C48 . . . . 96.2(5) ?
C48 C43 C44 C45 . . . . 0.1(6) ?
C42 C43 C44 C45 . . . . 176.4(4) ?
C43 C44 C45 C46 . . . . 0.3(7) ?
C44 C45 C46 C47 . . . . -0.1(6) ?
C44 C45 C46 C49 . . . . -173.4(4) ?
C45 C46 C47 C48 . . . . -0.6(6) ?
C49 C46 C47 C48 . . . . 172.7(4) ?
C46 C47 C48 C43 . . . . 1.1(7) ?
C44 C43 C48 C47 . . . . -0.8(6) ?
C42 C43 C48 C47 . . . . -177.1(4) ?
C47 C46 C49 N7 . . . . 117.3(4) ?
C45 C46 C49 N7 . . . . -69.5(5) ?
N8 C51 C52 N7 . . . . -0.4(5) ?
N2 C25 N1 C26 . . . . -0.2(4) ?
N2 C25 N1 Zn1 . . . . 167.0(2) ?
C27 C26 N1 C25 . . . . 0.0(4) ?
C27 C26 N1 Zn1 . . . . -166.2(3) ?
N1 C25 N2 C27 . . . . 0.3(4) ?
N1 C25 N2 C28 . . . . -177.9(3) ?
C26 C27 N2 C25 . . . . -0.3(4) ?
C26 C27 N2 C28 . . . . 178.0(3) ?
C29 C28 N2 C25 . . . . -88.0(5) ?
C29 C28 N2 C27 . . . . 94.2(4) ?
N4 C36 N3 C38 . . . . 0.5(4) ?
N4 C36 N3 C35 . . . . -179.6(3) ?
C37 C38 N3 C36 . . . . 0.1(5) ?
C37 C38 N3 C35 . . . . -179.8(3) ?
C32 C35 N3 C36 . . . . -154.0(3) ?
C32 C35 N3 C38 . . . . 25.8(5) ?
N3 C36 N4 C37 . . . . -0.9(4) ?
N3 C36 N4 Zn1 . . . 1_665 -174.6(2) ?
C38 C37 N4 C36 . . . . 0.9(5) ?
C38 C37 N4 Zn1 . . . 1_665 174.2(3) ?
N6 C39 N5 C40 . . . . 0.0(5) ?
N6 C39 N5 Zn2 . . . . 176.0(3) ?
C41 C40 N5 C39 . . . . -0.9(5) ?
C41 C40 N5 Zn2 . . . . -176.9(3) ?
N5 C39 N6 C41 . . . . 0.9(5) ?
N5 C39 N6 C42 . . . . 179.4(4) ?
C40 C41 N6 C39 . . . . -1.4(6) ?
C40 C41 N6 C42 . . . . -179.9(4) ?
C43 C42 N6 C39 . . . . 133.6(5) ?
C43 C42 N6 C41 . . . . -48.2(7) ?
N8 C50 N7 C52 . . . . -0.4(4) ?
N8 C50 N7 C49 . . . . 173.3(3) ?
C51 C52 N7 C50 . . . . 0.5(5) ?
C51 C52 N7 C49 . . . . -173.1(4) ?
C46 C49 N7 C50 . . . . 112.5(4) ?
C46 C49 N7 C52 . . . . -74.9(6) ?
N7 C50 N8 C51 . . . . 0.1(4) ?
N7 C50 N8 Zn2 . . . 1_445 -165.0(2) ?
C52 C51 N8 C50 . . . . 0.2(5) ?
C52 C51 N8 Zn2 . . . 1_445 164.6(3) ?
O2 C1 O1 Zn2 . . . . 2.5(5) ?
C2 C1 O1 Zn2 . . . . -176.0(2) ?
O3 C6 O4 Zn1 . . . . -8.4(5) ?
C5 C6 O4 Zn1 . . . . 171.9(2) ?
O6 C13 O5 Zn1 . . . . 3.8(4) ?
C14 C13 O5 Zn1 . . . . -179.6(2) ?
O8 C18 O7 Zn2 . . . 1_554 4.1(5) ?
C17 C18 O7 Zn2 . . . 1_554 -176.0(3) ?
O7 C18 O8 Zn2 . . . 1_554 -4.1(5) ?
C17 C18 O8 Zn2 . . . 1_554 176.1(4) ?
C1 O1 Zn2 N8 . . . 1_665 67.2(3) ?
C1 O1 Zn2 N5 . . . . 172.7(3) ?
C1 O1 Zn2 O7 . . . 1_556 -45.5(4) ?
C1 O1 Zn2 O8 . . . 1_556 -94.1(3) ?
C39 N5 Zn2 O1 . . . . -10.9(4) ?
C40 N5 Zn2 O1 . . . . 164.2(4) ?
C39 N5 Zn2 N8 . . . 1_665 102.9(4) ?
C40 N5 Zn2 N8 . . . 1_665 -82.0(4) ?
C39 N5 Zn2 O7 . . . 1_556 -166.1(3) ?
C40 N5 Zn2 O7 . . . 1_556 9.0(4) ?
C39 N5 Zn2 O8 . . . 1_556 -111.5(4) ?
C40 N5 Zn2 O8 . . . 1_556 63.7(4) ?
C13 O5 Zn1 O4 . . . . 58.9(3) ?
C13 O5 Zn1 N4 . . . 1_445 -177.7(2) ?
C13 O5 Zn1 N1 . . . . -69.1(2) ?
C6 O4 Zn1 O5 . . . . 50.7(3) ?
C6 O4 Zn1 N4 . . . 1_445 -69.0(3) ?
C6 O4 Zn1 N1 . . . . -175.1(3) ?
C25 N1 Zn1 O5 . . . . 104.5(3) ?
C26 N1 Zn1 O5 . . . . -91.5(3) ?
C25 N1 Zn1 O4 . . . . -39.1(3) ?
C26 N1 Zn1 O4 . . . . 124.9(3) ?
C25 N1 Zn1 N4 . . . 1_445 -149.6(3) ?
C26 N1 Zn1 N4 . . . 1_445 14.4(3) ?
