#------------------------------------------------------------------------------
#$Date: 2015-10-28 04:23:10 +0200 (Wed, 28 Oct 2015) $
#$Revision: 169771 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/02/2020275.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_2020275
loop_
_publ_author_name
'Huang, Qiu-Ying'
'Liu, Wei'
'Yang, Yi'
'Meng, Xiang-Ru'
_publ_section_title
;
 A new one-dimensional ZnII coordination polymer based on
 2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole and
 benzene-1,2-dicarboxylate
;
_journal_coeditor_code           WQ3101
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961501966X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn2 (C8 H4 O4)2 (C11 H10 N4)2]'
_chemical_formula_moiety         'C38 H28 N8 O8 Zn2'
_chemical_formula_sum            'C38 H28 N8 O8 Zn2'
_chemical_formula_weight         855.42
_chemical_name_systematic
catena-Poly[zinc(II)-bis{μ-2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole}-κ²N³:N^3'^;N^3'^:N³-zinc(II)-bis(μ-benzene-1,2-dicarboxylato)-κ²O¹:O²;κ³O¹,O^1'^:O²]
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.16(3)
_cell_angle_beta                 101.87(3)
_cell_angle_gamma                94.06(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6810(19)
_cell_length_b                   10.257(2)
_cell_length_c                   18.424(4)
_cell_measurement_reflns_used    4499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8844
_cell_measurement_theta_min      2.1406
_cell_volume                     1757.3(7)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22128
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.909
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0371P)²+0.1923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                6362
_reflns_number_total             8337
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wq3101sup1.cif
_cod_data_source_block           I
_cod_database_code               2020275
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.870
loop_
_space_group_symop_operation_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_occupancy
Zn Zn1 0.35365(3) 0.60974(3) 0.12478(2) 0.03383(10) Uani d 1
Zn Zn2 0.20280(3) 0.42388(3) 0.38637(2) 0.03099(10) Uani d 1
N N1 0.2307(2) 0.6334(2) 0.02273(11) 0.0332(5) Uani d 1
N N2 0.0634(2) 0.6077(2) -0.08221(11) 0.0347(5) Uani d 1
H H2A 0.0006 0.5691 -0.1213 0.042 Uiso calc 1
N N3 0.2404(2) 0.3568(2) -0.09053(11) 0.0314(5) Uani d 1
N N4 0.4411(2) 0.3298(2) -0.12531(11) 0.0338(5) Uani d 1
N N5 0.2894(2) 0.4110(2) 0.49663(11) 0.0315(5) Uani d 1
N N6 0.4258(2) 0.4407(2) 0.61122(11) 0.0369(6) Uani d 1
H H6B 0.4754 0.4811 0.6542 0.044 Uiso calc 1
N N7 0.2149(2) 0.6598(2) 0.61116(12) 0.0345(5) Uani d 1
N N8 0.0010(2) 0.6509(2) 0.63358(11) 0.0347(5) Uani d 1
O O1 0.3658(2) 0.4120(2) 0.10441(10) 0.0458(5) Uani d 1
O O2 0.4445(2) 0.48108(19) 0.22671(10) 0.0393(5) Uani d 1
O O3 0.33445(19) 0.31098(19) 0.34417(9) 0.0374(5) Uani d 1
O O4 0.17804(19) 0.2888(2) 0.23525(10) 0.0445(5) Uani d 1
O O5 0.31391(19) 0.74337(18) 0.20549(9) 0.0356(4) Uani d 1
O O6 0.1222(2) 0.59911(19) 0.17832(10) 0.0415(5) Uani d 1
O O7 0.2143(2) 0.5885(2) 0.34391(11) 0.0444(5) Uani d 1
O O8 0.0745(3) 0.6418(3) 0.42085(13) 0.0879(10) Uani d 1
C C1 0.4175(3) 0.3908(3) 0.17055(14) 0.0340(6) Uani d 1
C C2 0.4494(3) 0.2539(3) 0.18071(13) 0.0300(6) Uani d 1
C C3 0.5405(3) 0.1877(3) 0.14333(14) 0.0387(7) Uani d 1
H H3A 0.5716 0.2220 0.1050 0.046 Uiso calc 1
C C4 0.5859(3) 0.0697(3) 0.16277(17) 0.0480(8) Uani d 1
H H4A 0.6498 0.0266 0.1387 0.058 Uiso calc 1
C C5 0.5359(3) 0.0171(3) 0.21779(17) 0.0470(8) Uani d 1
H H5A 0.5663 -0.0616 0.2310 0.056 Uiso calc 1
C C6 0.4412(3) 0.0807(3) 0.25344(15) 0.0377(7) Uani d 1
H H6A 0.4064 0.0436 0.2899 0.045 Uiso calc 1
C C7 0.3972(3) 0.1993(3) 0.23553(13) 0.0285(6) Uani d 1
C C8 0.2927(3) 0.2709(3) 0.27323(14) 0.0304(6) Uani d 1
C C9 0.1925(3) 0.7043(3) 0.21472(13) 0.0294(6) Uani d 1
C C10 0.1251(3) 0.8000(3) 0.26420(13) 0.0278(6) Uani d 1
C C11 0.0880(3) 0.9138(3) 0.23651(16) 0.0397(7) Uani d 1
H H11A 0.1184 0.9322 0.1941 0.048 Uiso calc 1
C C12 0.0078(3) 0.9999(3) 0.26986(18) 0.0516(8) Uani d 1
H H12A -0.0152 1.0759 0.2504 0.062 Uiso calc 1
C C13 -0.0385(4) 0.9732(3) 0.33206(18) 0.0519(8) Uani d 1
H H13A -0.0963 1.0289 0.3538 0.062 Uiso calc 1
C C14 0.0016(3) 0.8629(3) 0.36236(16) 0.0441(7) Uani d 1
H H14A -0.0273 0.8468 0.4055 0.053 Uiso calc 1
C C15 0.0840(3) 0.7759(3) 0.32961(14) 0.0328(6) Uani d 1
C C16 0.1269(3) 0.6608(3) 0.36751(15) 0.0422(7) Uani d 1
C C17 0.3803(3) 0.3510(3) -0.06756(14) 0.0336(6) Uani d 1
H H17A 0.4279 0.3608 -0.0174 0.040 Uiso calc 1
C C18 0.3343(3) 0.3231(3) -0.18813(15) 0.0383(7) Uani d 1
H H18A 0.3458 0.3088 -0.2376 0.046 Uiso calc 1
C C19 0.2107(3) 0.3402(3) -0.16744(14) 0.0407(7) Uani d 1
H H19A 0.1226 0.3407 -0.1991 0.049 Uiso calc 1
C C20 0.1427(3) 0.3996(3) -0.04196(14) 0.0343(6) Uani d 1
H H20A 0.1721 0.3730 0.0067 0.041 Uiso calc 1
H H20B 0.0474 0.3576 -0.0649 0.041 Uiso calc 1
C C21 0.1439(3) 0.5463(3) -0.03180(13) 0.0314(6) Uani d 1
C C22 0.0995(3) 0.7433(3) -0.06015(14) 0.0339(6) Uani d 1
C C23 0.0522(3) 0.8509(3) -0.09138(15) 0.0442(7) Uani d 1
H H23A -0.0192 0.8405 -0.1348 0.053 Uiso calc 1
C C24 0.1174(3) 0.9743(3) -0.05417(17) 0.0516(8) Uani d 1
H H24A 0.0900 1.0491 -0.0736 0.062 Uiso calc 1
C C25 0.2229(3) 0.9906(3) 0.01139(17) 0.0516(8) Uani d 1
H H25A 0.2640 1.0757 0.0345 0.062 Uiso calc 1
C C26 0.2679(3) 0.8834(3) 0.04287(16) 0.0453(8) Uani d 1
H H26A 0.3374 0.8945 0.0872 0.054 Uiso calc 1
C C27 0.2052(3) 0.7585(3) 0.00576(14) 0.0341(6) Uani d 1
C C28 0.0756(3) 0.6503(3) 0.58111(15) 0.0354(6) Uani d 1
H H28A 0.0366 0.6441 0.5300 0.042 Uiso calc 1
C C29 0.0987(3) 0.6600(3) 0.70022(15) 0.0493(8) Uani d 1
H H29A 0.0774 0.6625 0.7474 0.059 Uiso calc 1
C C30 0.2296(3) 0.6646(4) 0.68660(16) 0.0562(10) Uani d 1
H H30A 0.3145 0.6702 0.7220 0.067 Uiso calc 1
C C31 0.3296(3) 0.6424(3) 0.57011(15) 0.0360(6) Uani d 1
H H31A 0.4163 0.6950 0.5992 0.043 Uiso calc 1
H H31B 0.3041 0.6724 0.5222 0.043 Uiso calc 1
C C32 0.3525(3) 0.4988(3) 0.55710(14) 0.0307(6) Uani d 1
C C33 0.4080(3) 0.3055(3) 0.58610(14) 0.0378(7) Uani d 1
C C34 0.4560(4) 0.2002(3) 0.61939(17) 0.0541(9) Uani d 1
H H34A 0.5162 0.2134 0.6669 0.065 Uiso calc 1
C C35 0.4095(4) 0.0756(4) 0.57835(19) 0.0662(11) Uani d 1
H H35A 0.4387 0.0023 0.5988 0.079 Uiso calc 1
C C36 0.3190(4) 0.0549(3) 0.50619(18) 0.0644(11) Uani d 1
H H36A 0.2882 -0.0313 0.4806 0.077 Uiso calc 1
C C37 0.2758(3) 0.1601(3) 0.47329(16) 0.0492(8) Uani d 1
H H37A 0.2180 0.1468 0.4252 0.059 Uiso calc 1
C C38 0.3209(3) 0.2869(3) 0.51379(14) 0.0346(6) 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
O5 Zn1 O1 . . 137.79(8) y
O5 Zn1 N4 . 2_665 101.93(9) y
O1 Zn1 N4 . 2_665 97.76(9) y
O5 Zn1 N1 . . 108.78(8) y
O1 Zn1 N1 . . 100.20(9) y
N4 Zn1 N1 2_665 . 107.38(9) y
O5 Zn1 O2 . . 86.46(7) y
O1 Zn1 O2 . . 57.02(7) y
N4 Zn1 O2 2_665 . 88.42(8) y
N1 Zn1 O2 . . 154.55(8) y
O5 Zn1 C1 . . 112.48(8) ?
O1 Zn1 C1 . . 28.89(8) ?
N4 Zn1 C1 2_665 . 93.20(9) ?
N1 Zn1 C1 . . 128.34(9) ?
O2 Zn1 C1 . . 28.13(7) ?
O3 Zn2 O7 . . 105.78(8) y
O3 Zn2 N8 . 2_566 117.31(9) y
O7 Zn2 N8 . 2_566 109.02(9) y
O3 Zn2 N5 . . 94.47(8) y
O7 Zn2 N5 . . 124.26(9) y
N8 Zn2 N5 2_566 . 106.08(9) y
C21 N1 C27 . . 105.9(2) ?
C21 N1 Zn1 . . 131.1(2) ?
C27 N1 Zn1 . . 122.02(17) ?
C21 N2 C22 . . 108.3(2) ?
C21 N2 H2A . . 125.9 ?
C22 N2 H2A . . 125.9 ?
C17 N3 C19 . . 107.3(2) ?
C17 N3 C20 . . 126.0(2) ?
C19 N3 C20 . . 125.6(2) ?
C17 N4 C18 . . 105.6(2) ?
C17 N4 Zn1 . 2_665 125.86(18) ?
C18 N4 Zn1 . 2_665 121.56(18) ?
C32 N5 C38 . . 105.7(2) ?
C32 N5 Zn2 . . 134.00(19) ?
C38 N5 Zn2 . . 118.63(16) ?
C32 N6 C33 . . 108.4(2) ?
C32 N6 H6B . . 125.8 ?
C33 N6 H6B . . 125.8 ?
C28 N7 C30 . . 107.0(2) ?
C28 N7 C31 . . 126.8(2) ?
C30 N7 C31 . . 125.2(2) ?
C28 N8 C29 . . 105.6(2) ?
C28 N8 Zn2 . 2_566 124.12(18) ?
C29 N8 Zn2 . 2_566 125.57(19) ?
C1 O1 Zn1 . . 101.33(18) ?
C1 O2 Zn1 . . 79.49(15) ?
C8 O3 Zn2 . . 112.55(17) ?
C9 O5 Zn1 . . 105.99(17) ?
C16 O7 Zn2 . . 107.33(19) ?
O2 C1 O1 . . 122.2(3) ?
O2 C1 C2 . . 118.8(2) ?
O1 C1 C2 . . 119.1(2) ?
O2 C1 Zn1 . . 72.38(15) ?
O1 C1 Zn1 . . 49.79(14) ?
C2 C1 Zn1 . . 168.69(18) ?
C3 C2 C7 . . 119.9(3) ?
C3 C2 C1 . . 121.5(2) ?
C7 C2 C1 . . 118.2(2) ?
C2 C3 C4 . . 120.2(3) ?
C2 C3 H3A . . 119.9 ?
C4 C3 H3A . . 119.9 ?
C5 C4 C3 . . 119.7(3) ?
C5 C4 H4A . . 120.1 ?
C3 C4 H4A . . 120.1 ?
C4 C5 C6 . . 120.2(3) ?
C4 C5 H5A . . 119.9 ?
C6 C5 H5A . . 119.9 ?
C5 C6 C7 . . 120.6(3) ?
C5 C6 H6A . . 119.7 ?
C7 C6 H6A . . 119.7 ?
C6 C7 C2 . . 119.4(2) ?
C6 C7 C8 . . 121.8(2) ?
C2 C7 C8 . . 118.8(2) ?
O4 C8 O3 . . 124.9(2) ?
O4 C8 C7 . . 119.7(2) ?
O3 C8 C7 . . 115.3(2) ?
O6 C9 O5 . . 122.8(2) ?
O6 C9 C10 . . 119.7(2) ?
O5 C9 C10 . . 117.0(2) ?
C11 C10 C15 . . 118.7(2) ?
C11 C10 C9 . . 115.6(2) ?
C15 C10 C9 . . 125.3(2) ?
C12 C11 C10 . . 121.9(3) ?
C12 C11 H11A . . 119.1 ?
C10 C11 H11A . . 119.1 ?
C13 C12 C11 . . 119.5(3) ?
C13 C12 H12A . . 120.2 ?
C11 C12 H12A . . 120.2 ?
C12 C13 C14 . . 119.6(3) ?
C12 C13 H13A . . 120.2 ?
C14 C13 H13A . . 120.2 ?
C13 C14 C15 . . 121.3(3) ?
C13 C14 H14A . . 119.3 ?
C15 C14 H14A . . 119.3 ?
C14 C15 C10 . . 118.9(2) ?
C14 C15 C16 . . 118.0(2) ?
C10 C15 C16 . . 123.2(2) ?
O8 C16 O7 . . 122.8(3) ?
O8 C16 C15 . . 117.8(3) ?
O7 C16 C15 . . 119.4(3) ?
N4 C17 N3 . . 111.1(2) ?
N4 C17 H17A . . 124.5 ?
N3 C17 H17A . . 124.5 ?
C19 C18 N4 . . 109.8(2) ?
C19 C18 H18A . . 125.1 ?
N4 C18 H18A . . 125.1 ?
C18 C19 N3 . . 106.2(2) ?
C18 C19 H19A . . 126.9 ?
N3 C19 H19A . . 126.9 ?
N3 C20 C21 . . 109.3(2) ?
N3 C20 H20A . . 109.8 ?
C21 C20 H20A . . 109.8 ?
N3 C20 H20B . . 109.8 ?
C21 C20 H20B . . 109.8 ?
H20A C20 H20B . . 108.3 ?
N1 C21 N2 . . 111.5(2) ?
N1 C21 C20 . . 125.5(2) ?
N2 C21 C20 . . 122.7(2) ?
N2 C22 C23 . . 132.5(2) ?
N2 C22 C27 . . 105.3(2) ?
C23 C22 C27 . . 122.2(3) ?
C24 C23 C22 . . 116.0(3) ?
C24 C23 H23A . . 122.0 ?
C22 C23 H23A . . 122.0 ?
C23 C24 C25 . . 122.3(3) ?
C23 C24 H24A . . 118.9 ?
C25 C24 H24A . . 118.9 ?
C26 C25 C24 . . 121.5(3) ?
C26 C25 H25A . . 119.3 ?
C24 C25 H25A . . 119.3 ?
C25 C26 C27 . . 117.2(3) ?
C25 C26 H26A . . 121.4 ?
C27 C26 H26A . . 121.4 ?
C26 C27 N1 . . 130.2(2) ?
C26 C27 C22 . . 120.8(3) ?
N1 C27 C22 . . 109.0(2) ?
N8 C28 N7 . . 111.1(2) ?
N8 C28 H28A . . 124.5 ?
N7 C28 H28A . . 124.5 ?
C30 C29 N8 . . 109.3(2) ?
C30 C29 H29A . . 125.4 ?
N8 C29 H29A . . 125.4 ?
C29 C30 N7 . . 107.0(2) ?
C29 C30 H30A . . 126.5 ?
N7 C30 H30A . . 126.5 ?
N7 C31 C32 . . 108.9(2) ?
N7 C31 H31A . . 109.9 ?
C32 C31 H31A . . 109.9 ?
N7 C31 H31B . . 109.9 ?
C32 C31 H31B . . 109.9 ?
H31A C31 H31B . . 108.3 ?
N5 C32 N6 . . 111.9(2) ?
N5 C32 C31 . . 125.0(2) ?
N6 C32 C31 . . 122.5(2) ?
N6 C33 C34 . . 132.4(3) ?
N6 C33 C38 . . 105.2(2) ?
C34 C33 C38 . . 122.4(3) ?
C35 C34 C33 . . 116.2(3) ?
C35 C34 H34A . . 121.9 ?
C33 C34 H34A . . 121.9 ?
C34 C35 C36 . . 122.2(3) ?
C34 C35 H35A . . 118.9 ?
C36 C35 H35A . . 118.9 ?
C37 C36 C35 . . 120.8(3) ?
C37 C36 H36A . . 119.6 ?
C35 C36 H36A . . 119.6 ?
C36 C37 C38 . . 118.0(3) ?
C36 C37 H37A . . 121.0 ?
C38 C37 H37A . . 121.0 ?
C37 C38 N5 . . 130.8(2) ?
C37 C38 C33 . . 120.3(3) ?
N5 C38 C33 . . 108.8(2) ?
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
Zn1 O5 . 1.9747(19) y
Zn1 O1 . 2.019(2) y
Zn1 N4 2_665 2.037(2) y
Zn1 N1 . 2.068(2) y
Zn1 O2 . 2.5134(19) y
Zn1 C1 . 2.593(3) ?
Zn2 O3 . 1.9750(18) y
Zn2 O7 . 1.976(2) y
Zn2 N8 2_566 2.003(2) y
Zn2 N5 . 2.061(2) y
N1 C21 . 1.332(3) ?
N1 C27 . 1.395(3) ?
N2 C21 . 1.350(3) ?
N2 C22 . 1.384(3) ?
N2 H2A . 0.8600 ?
N3 C17 . 1.341(3) ?
N3 C19 . 1.367(3) ?
N3 C20 . 1.473(3) ?
N4 C17 . 1.315(3) ?
N4 C18 . 1.373(3) ?
N4 Zn1 2_665 2.037(2) ?
N5 C32 . 1.322(3) ?
N5 C38 . 1.398(3) ?
N6 C32 . 1.346(3) ?
N6 C33 . 1.377(4) ?
N6 H6B . 0.8600 ?
N7 C28 . 1.338(3) ?
N7 C30 . 1.360(3) ?
N7 C31 . 1.472(3) ?
N8 C28 . 1.320(3) ?
N8 C29 . 1.373(3) ?
N8 Zn2 2_566 2.003(2) ?
O1 C1 . 1.277(3) ?
O2 C1 . 1.244(3) ?
O3 C8 . 1.276(3) ?
O4 C8 . 1.227(3) ?
O5 C9 . 1.268(3) ?
O6 C9 . 1.247(3) ?
O7 C16 . 1.262(3) ?
O8 C16 . 1.230(3) ?
C1 C2 . 1.491(4) ?
C2 C3 . 1.378(3) ?
C2 C7 . 1.393(3) ?
C3 C4 . 1.391(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.375(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.376(4) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.383(4) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.510(3) ?
C9 C10 . 1.507(3) ?
C10 C11 . 1.387(4) ?
C10 C15 . 1.397(3) ?
C11 C12 . 1.372(4) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.372(4) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.385(4) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.387(4) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.505(4) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.343(4) ?
C18 H18A . 0.9300 ?
C19 H19A . 0.9300 ?
C20 C21 . 1.485(4) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C22 C23 . 1.387(4) ?
C22 C27 . 1.397(3) ?
C23 C24 . 1.379(4) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.390(4) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.380(4) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.384(4) ?
C26 H26A . 0.9300 ?
C28 H28A . 0.9300 ?
C29 C30 . 1.341(4) ?
C29 H29A . 0.9300 ?
C30 H30A . 0.9300 ?
C31 C32 . 1.494(4) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C33 C34 . 1.386(4) ?
C33 C38 . 1.399(3) ?
C34 C35 . 1.371(5) ?
C34 H34A . 0.9300 ?
C35 C36 . 1.409(4) ?
C35 H35A . 0.9300 ?
C36 C37 . 1.369(4) ?
C36 H36A . 0.9300 ?
C37 C38 . 1.384(4) ?
C37 H37A . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2A O6 2_565 0.86 2.03 2.796(3) 148.2
N6 H6B O2 2_666 0.86 2.13 2.947(3) 157.7
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
Zn1 O2 C1 O1 . -0.8(2)
Zn1 O2 C1 C2 . 177.9(2)
Zn1 O1 C1 O2 . 1.0(3)
Zn1 O1 C1 C2 . -177.70(19)
O2 C1 C2 C3 . -121.1(3)
O1 C1 C2 C3 . 57.6(4)
Zn1 C1 C2 C3 . 48.6(11)
O2 C1 C2 C7 . 51.8(3)
O1 C1 C2 C7 . -129.4(3)
Zn1 C1 C2 C7 . -138.4(9)
C7 C2 C3 C4 . -3.1(4)
C1 C2 C3 C4 . 169.7(2)
C2 C3 C4 C5 . 2.1(4)
C3 C4 C5 C6 . 0.1(4)
C4 C5 C6 C7 . -1.3(4)
C5 C6 C7 C2 . 0.2(4)
C5 C6 C7 C8 . 179.6(3)
C3 C2 C7 C6 . 2.0(4)
C1 C2 C7 C6 . -171.1(2)
C3 C2 C7 C8 . -177.4(2)
C1 C2 C7 C8 . 9.5(3)
Zn2 O3 C8 O4 . -6.3(3)
Zn2 O3 C8 C7 . 172.31(17)
C6 C7 C8 O4 . -118.3(3)
C2 C7 C8 O4 . 61.1(3)
C6 C7 C8 O3 . 63.1(3)
C2 C7 C8 O3 . -117.6(3)
Zn1 O5 C9 O6 . 1.5(3)
Zn1 O5 C9 C10 . -170.02(16)
O6 C9 C10 C11 . -105.3(3)
O5 C9 C10 C11 . 66.5(3)
O6 C9 C10 C15 . 67.1(3)
O5 C9 C10 C15 . -121.1(3)
C15 C10 C11 C12 . -2.6(4)
C9 C10 C11 C12 . 170.4(3)
C10 C11 C12 C13 . -0.5(5)
C11 C12 C13 C14 . 2.8(5)
C12 C13 C14 C15 . -2.2(5)
C13 C14 C15 C10 . -0.9(4)
C13 C14 C15 C16 . 178.0(3)
C11 C10 C15 C14 . 3.2(4)
C9 C10 C15 C14 . -169.1(3)
C11 C10 C15 C16 . -175.7(3)
C9 C10 C15 C16 . 12.1(4)
Zn2 O7 C16 O8 . 15.9(4)
Zn2 O7 C16 C15 . -164.4(2)
C14 C15 C16 O8 . 7.5(4)
C10 C15 C16 O8 . -173.6(3)
C14 C15 C16 O7 . -172.3(3)
C10 C15 C16 O7 . 6.6(4)
C18 N4 C17 N3 . 0.6(3)
Zn1 N4 C17 N3 2_665 151.38(19)
C19 N3 C17 N4 . -1.0(3)
C20 N3 C17 N4 . -169.8(2)
C17 N4 C18 C19 . -0.1(3)
Zn1 N4 C18 C19 2_665 -152.4(2)
N4 C18 C19 N3 . -0.5(3)
C17 N3 C19 C18 . 0.9(3)
C20 N3 C19 C18 . 169.8(3)
C17 N3 C20 C21 . 86.4(3)
C19 N3 C20 C21 . -80.5(3)
C27 N1 C21 N2 . -0.6(3)
Zn1 N1 C21 N2 . 168.03(16)
C27 N1 C21 C20 . 173.6(2)
Zn1 N1 C21 C20 . -17.7(4)
C22 N2 C21 N1 . 0.4(3)
C22 N2 C21 C20 . -174.1(2)
N3 C20 C21 N1 . -89.8(3)
N3 C20 C21 N2 . 83.8(3)
C21 N2 C22 C23 . 179.0(3)
C21 N2 C22 C27 . 0.0(3)
N2 C22 C23 C24 . -177.8(3)
C27 C22 C23 C24 . 1.0(4)
C22 C23 C24 C25 . -0.9(5)
C23 C24 C25 C26 . -0.1(5)
C24 C25 C26 C27 . 1.0(5)
C25 C26 C27 N1 . 178.3(3)
C25 C26 C27 C22 . -0.9(4)
C21 N1 C27 C26 . -178.7(3)
Zn1 N1 C27 C26 . 11.4(4)
C21 N1 C27 C22 . 0.6(3)
Zn1 N1 C27 C22 . -169.30(17)
N2 C22 C27 C26 . 179.0(3)
C23 C22 C27 C26 . -0.1(4)
N2 C22 C27 N1 . -0.4(3)
C23 C22 C27 N1 . -179.5(2)
C29 N8 C28 N7 . -0.6(3)
Zn2 N8 C28 N7 2_566 -157.29(18)
C30 N7 C28 N8 . 0.9(4)
C31 N7 C28 N8 . 170.2(2)
C28 N8 C29 C30 . 0.0(4)
Zn2 N8 C29 C30 2_566 156.3(2)
N8 C29 C30 N7 . 0.6(4)
C28 N7 C30 C29 . -0.9(4)
C31 N7 C30 C29 . -170.4(3)
C28 N7 C31 C32 . -88.1(3)
C30 N7 C31 C32 . 79.3(3)
C38 N5 C32 N6 . 1.8(3)
Zn2 N5 C32 N6 . -162.81(18)
C38 N5 C32 C31 . -169.5(2)
Zn2 N5 C32 C31 . 26.0(4)
C33 N6 C32 N5 . -1.4(3)
C33 N6 C32 C31 . 170.1(2)
N7 C31 C32 N5 . 91.7(3)
N7 C31 C32 N6 . -78.7(3)
C32 N6 C33 C34 . -178.0(3)
C32 N6 C33 C38 . 0.4(3)
N6 C33 C34 C35 . 176.2(3)
C38 C33 C34 C35 . -2.0(5)
C33 C34 C35 C36 . 0.4(6)
C34 C35 C36 C37 . 1.4(6)
C35 C36 C37 C38 . -1.6(6)
C36 C37 C38 N5 . -176.7(3)
C36 C37 C38 C33 . 0.1(5)
C32 N5 C38 C37 . 175.6(3)
Zn2 N5 C38 C37 . -17.0(4)
C32 N5 C38 C33 . -1.4(3)
Zn2 N5 C38 C33 . 165.96(18)
N6 C33 C38 C37 . -176.8(3)
C34 C33 C38 C37 . 1.8(5)
N6 C33 C38 N5 . 0.6(3)
C34 C33 C38 N5 . 179.2(3)

_cod_database_fobs_code 2020275
