#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207058.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_7207058
loop_
_publ_author_name
'Kan, Wei-Qiu'
'Ma, Jian-Fang'
'Liu, Bo'
'Yang, Jin'
_publ_section_title
;
 A series of coordination polymers based on
 5,5′-(ethane-1,2-diyl)-bis(oxy)diisophthalic acid and structurally
 related N-donor ligands: syntheses, structures and properties
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              286
_journal_paper_doi               10.1039/c1ce05877k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C32 H30 N12 O10 Zn2, 3(H2 O)'
_chemical_formula_sum            'C32 H36 N12 O13 Zn2'
_chemical_formula_weight         927.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 101.446(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.088(5)
_cell_length_b                   16.376(5)
_cell_length_c                   18.092(5)
_cell_measurement_reflns_used    1753
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1369
_cell_measurement_theta_min      2.8048
_cell_volume                     3801(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.1196
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14999
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mconstr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6920
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0605
_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)+(0.0240P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                3880
_reflns_number_total             6920
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1ce05877k.txt
_cod_data_source_block           compound-8
_cod_original_sg_symbol_H-M      'p 21/n'
_cod_database_code               7207058
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Zn1 Zn 0.40146(4) 0.20157(4) 0.18385(3) 0.03684(18) Uani 1 1 d .
Zn2 Zn 0.44739(4) 0.28433(4) -0.30769(3) 0.03776(18) Uani 1 1 d .
C1 C 0.3349(4) 0.2523(3) 0.0436(3) 0.0434(14) Uani 1 1 d .
C2 C 0.3166(4) 0.3600(3) -0.2171(3) 0.0382(13) Uani 1 1 d .
C3 C 0.2794(4) 0.3627(3) -0.1429(2) 0.0317(12) Uani 1 1 d .
C4 C 0.3243(4) 0.3107(3) -0.0848(2) 0.0348(12) Uani 1 1 d .
H4 H 0.3796 0.2771 -0.0903 0.042 Uiso 1 1 calc R
C5 C 0.2866(4) 0.3091(3) -0.0188(2) 0.0342(12) Uani 1 1 d .
C6 C 0.2060(4) 0.3607(3) -0.0093(3) 0.0358(13) Uani 1 1 d .
H6 H 0.1819 0.3598 0.0357 0.043 Uiso 1 1 calc R
C7 C 0.1612(4) 0.4133(3) -0.0664(3) 0.0334(12) Uani 1 1 d .
C8 C 0.1992(4) 0.4136(3) -0.1332(2) 0.0334(12) Uani 1 1 d .
H8 H 0.1699 0.4488 -0.1719 0.040 Uiso 1 1 calc R
C9 C 0.0449(3) 0.4704(3) 0.0062(2) 0.0352(13) Uani 1 1 d .
H9A H 0.1004 0.4897 0.0462 0.042 Uiso 1 1 calc R
H9B H 0.0223 0.4172 0.0203 0.042 Uiso 1 1 calc R
C10 C 0.3054(5) 0.1546(4) 0.2889(3) 0.0462(15) Uani 1 1 d .
C11 C 0.3804(5) 0.2061(3) 0.5661(3) 0.0445(14) Uani 1 1 d .
C12 C 0.2806(4) 0.1396(3) 0.3665(3) 0.0375(13) Uani 1 1 d .
C13 C 0.3406(4) 0.1748(3) 0.4299(3) 0.0383(13) Uani 1 1 d .
H13 H 0.3987 0.2059 0.4257 0.046 Uiso 1 1 calc R
C14 C 0.3145(4) 0.1641(3) 0.5001(3) 0.0368(13) Uani 1 1 d .
C15 C 0.2293(4) 0.1165(3) 0.5062(3) 0.0419(14) Uani 1 1 d .
H15 H 0.2111 0.1096 0.5529 0.050 Uiso 1 1 calc R
C16 C 0.1713(4) 0.0793(3) 0.4433(3) 0.0462(15) Uani 1 1 d .
C17 C 0.1980(4) 0.0912(3) 0.3730(3) 0.0465(15) Uani 1 1 d .
H17 H 0.1594 0.0659 0.3304 0.056 Uiso 1 1 calc R
C18 C 0.0481(4) 0.0254(4) 0.5098(3) 0.0563(17) Uani 1 1 d .
H18A H 0.0318 0.0794 0.5262 0.068 Uiso 1 1 calc R
H18B H 0.0985 0.0000 0.5497 0.068 Uiso 1 1 calc R
C19 C 0.5228(4) 0.0606(4) 0.1311(3) 0.0446(14) Uani 1 1 d .
H19 H 0.5343 0.0872 0.0881 0.054 Uiso 1 1 calc R
C20 C 0.4769(4) 0.0310(4) 0.2323(3) 0.0429(14) Uani 1 1 d .
H20 H 0.4480 0.0357 0.2751 0.051 Uiso 1 1 calc R
C21 C 0.6100(4) -0.0736(4) 0.1136(3) 0.0584(17) Uani 1 1 d .
H21A H 0.6104 -0.0547 0.0628 0.070 Uiso 1 1 calc R
H21B H 0.5733 -0.1253 0.1097 0.070 Uiso 1 1 calc R
C22 C 0.7223(4) -0.0872(4) 0.1547(3) 0.0522(15) Uani 1 1 d .
H22A H 0.7568 -0.1226 0.1244 0.063 Uiso 1 1 calc R
H22B H 0.7585 -0.0352 0.1598 0.063 Uiso 1 1 calc R
C23 C 0.7310(4) -0.1242(4) 0.2312(3) 0.0570(16) Uani 1 1 d .
H23A H 0.7058 -0.0856 0.2642 0.068 Uiso 1 1 calc R
H23B H 0.6876 -0.1727 0.2275 0.068 Uiso 1 1 calc R
C24 C 0.8859(4) -0.2169(4) 0.2730(3) 0.0649(18) Uani 1 1 d D
H24 H 0.8520 -0.2663 0.2603 0.078 Uiso 1 1 calc R
C25 C 0.9965(5) -0.1298(4) 0.3119(4) 0.079(2) Uani 1 1 d D
H25 H 1.0598 -0.1051 0.3323 0.095 Uiso 1 1 calc R
C26 C 0.6144(4) 0.2031(3) -0.1917(3) 0.0474(14) Uani 1 1 d .
H26 H 0.5921 0.2268 -0.1510 0.057 Uiso 1 1 calc R
N8 N 0.7061(4) 0.1295(4) -0.2562(3) 0.0783(17) Uani 1 1 d .
C28 C 0.7687(4) 0.1216(4) -0.1216(3) 0.0594(17) Uani 1 1 d .
H28A H 0.7691 0.1564 -0.0782 0.071 Uiso 1 1 calc R
H28B H 0.8380 0.1227 -0.1331 0.071 Uiso 1 1 calc R
C29 C 0.7431(4) 0.0356(3) -0.1023(3) 0.0446(14) Uani 1 1 d .
H29A H 0.7259 0.0038 -0.1484 0.054 Uiso 1 1 calc R
H29B H 0.6822 0.0363 -0.0792 0.054 Uiso 1 1 calc R
C30 C 0.8332(4) -0.0056(4) -0.0486(3) 0.0582(17) Uani 1 1 d .
H30A H 0.8664 0.0336 -0.0112 0.070 Uiso 1 1 calc R
H30B H 0.8065 -0.0500 -0.0223 0.070 Uiso 1 1 calc R
C31 C 0.9279(4) -0.1127(4) -0.1069(3) 0.0472(14) Uani 1 1 d .
H31 H 0.8957 -0.1582 -0.0911 0.057 Uiso 1 1 calc R
C32 C 1.0208(4) -0.0362(4) -0.1576(3) 0.0525(15) Uani 1 1 d .
H32 H 1.0687 -0.0186 -0.1859 0.063 Uiso 1 1 calc R
N1 N 0.4733(3) 0.0925(3) 0.1816(2) 0.0373(11) Uani 1 1 d .
N2 N 0.5237(3) -0.0348(3) 0.2166(3) 0.0482(12) Uani 1 1 d .
N3 N 0.5532(3) -0.0144(3) 0.1507(2) 0.0439(11) Uani 1 1 d .
N4 N 0.8401(3) -0.1463(3) 0.2639(2) 0.0481(12) Uani 1 1 d .
N5 N 0.9098(4) -0.0886(3) 0.2900(3) 0.0866(19) Uani 1 1 d .
N6 N 0.9851(3) -0.2103(3) 0.3023(2) 0.0426(11) Uani 1 1 d .
N7 N 0.5704(3) 0.2151(3) -0.2613(3) 0.0481(12) Uani 1 1 d .
C27 C 0.6302(5) 0.1695(4) -0.3001(4) 0.074(2) Uani 1 1 d .
H27 H 0.6182 0.1670 -0.3524 0.089 Uiso 1 1 calc R
N9 N 0.6946(3) 0.1535(3) -0.1856(3) 0.0499(12) Uani 1 1 d .
N10 N 0.9099(3) -0.0374(3) -0.0896(2) 0.0440(12) Uani 1 1 d .
N11 N 0.9705(4) 0.0141(3) -0.1221(3) 0.0579(13) Uani 1 1 d .
N12 N 0.9984(3) -0.1152(3) -0.1504(2) 0.0381(11) Uani 1 1 d .
O1 O 0.2986(2) 0.2526(2) 0.10346(18) 0.0449(9) Uani 1 1 d .
O2 O 0.4098(3) 0.2083(3) 0.03621(19) 0.0639(12) Uani 1 1 d .
O3 O 0.3943(3) 0.3133(2) -0.21807(17) 0.0478(10) Uani 1 1 d .
O4 O 0.2679(3) 0.3981(2) -0.27164(18) 0.0544(11) Uani 1 1 d .
O5 O 0.0806(2) 0.4653(2) -0.06329(17) 0.0427(9) Uani 1 1 d .
O6 O 0.3786(3) 0.2041(3) 0.28767(19) 0.0630(11) Uani 1 1 d .
O7 O 0.2574(3) 0.1188(3) 0.2337(2) 0.0660(12) Uani 1 1 d .
O8 O 0.4709(3) 0.2249(3) 0.5641(2) 0.0684(13) Uani 1 1 d .
O9 O 0.3380(3) 0.2215(2) 0.62285(19) 0.0507(10) Uani 1 1 d .
O10 O 0.0876(3) 0.0300(3) 0.4423(2) 0.0650(12) Uani 1 1 d .
O1W O 0.2298(4) 0.3959(4) -0.4309(3) 0.1147(19) Uani 1 1 d .
O2W O 0.5902(4) 0.2122(4) -0.0139(3) 0.124(2) Uani 1 1 d .
O3W O 1.0702(5) 0.1784(5) -0.0804(5) 0.202(3) Uani 1 1 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
O6 Zn1 O1 119.24(16) . .
O6 Zn1 N1 101.41(17) . .
O1 Zn1 N1 127.94(15) . .
O6 Zn1 N6 96.43(18) . 2_655
O1 Zn1 N6 99.46(16) . 2_655
N1 Zn1 N6 107.21(17) . 2_655
O6 Zn1 C10 27.91(16) . .
O1 Zn1 C10 107.95(16) . .
N1 Zn1 C10 92.74(17) . .
N6 Zn1 C10 124.30(19) 2_655 .
O3 Zn2 O9 108.71(15) . 1_554
O3 Zn2 N12 109.11(17) . 2_654
O9 Zn2 N12 116.74(15) 1_554 2_654
O3 Zn2 N7 100.30(17) . .
O9 Zn2 N7 112.78(17) 1_554 .
N12 Zn2 N7 107.89(17) 2_654 .
O2 C1 O1 122.1(5) . .
O2 C1 C5 120.1(5) . .
O1 C1 C5 117.8(5) . .
O4 C2 O3 125.4(5) . .
O4 C2 C3 119.2(5) . .
O3 C2 C3 115.3(5) . .
C8 C3 C4 119.5(4) . .
C8 C3 C2 121.1(4) . .
C4 C3 C2 119.3(5) . .
C5 C4 C3 119.7(5) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 120.5(4) . .
C4 C5 C1 119.5(5) . .
C6 C5 C1 120.0(4) . .
C7 C6 C5 120.4(4) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
O5 C7 C6 125.1(4) . .
O5 C7 C8 116.4(4) . .
C6 C7 C8 118.6(5) . .
C3 C8 C7 121.3(4) . .
C3 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
O5 C9 C9 106.7(4) . 3_565
O5 C9 H9A 110.4 . .
C9 C9 H9A 110.4 3_565 .
O5 C9 H9B 110.4 . .
C9 C9 H9B 110.4 3_565 .
H9A C9 H9B 108.6 . .
O7 C10 O6 124.5(5) . .
O7 C10 C12 120.5(6) . .
O6 C10 C12 115.0(5) . .
O7 C10 Zn1 77.8(3) . .
O6 C10 Zn1 46.8(3) . .
C12 C10 Zn1 161.1(5) . .
O8 C11 O9 123.0(5) . .
O8 C11 C14 119.8(5) . .
O9 C11 C14 117.1(5) . .
C17 C12 C13 120.1(5) . .
C17 C12 C10 119.4(5) . .
C13 C12 C10 120.5(5) . .
C12 C13 C14 120.2(5) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 119.5(5) . .
C15 C14 C11 122.8(5) . .
C13 C14 C11 117.6(5) . .
C16 C15 C14 120.2(5) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
O10 C16 C15 125.7(5) . .
O10 C16 C17 114.7(5) . .
C15 C16 C17 119.6(5) . .
C12 C17 C16 120.3(5) . .
C12 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
O10 C18 C18 105.1(5) . 3_556
O10 C18 H18A 110.7 . .
C18 C18 H18A 110.7 3_556 .
O10 C18 H18B 110.7 . .
C18 C18 H18B 110.7 3_556 .
H18A C18 H18B 108.8 . .
N3 C19 N1 110.2(5) . .
N3 C19 H19 124.9 . .
N1 C19 H19 124.9 . .
N2 C20 N1 115.1(5) . .
N2 C20 H20 122.5 . .
N1 C20 H20 122.5 . .
N3 C21 C22 113.6(4) . .
N3 C21 H21A 108.8 . .
C22 C21 H21A 108.8 . .
N3 C21 H21B 108.8 . .
C22 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C23 C22 C21 113.6(5) . .
C23 C22 H22A 108.8 . .
C21 C22 H22A 108.8 . .
C23 C22 H22B 108.8 . .
C21 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
N4 C23 C22 111.1(4) . .
N4 C23 H23A 109.4 . .
C22 C23 H23A 109.4 . .
N4 C23 H23B 109.4 . .
C22 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
N4 C24 N6 112.1(5) . .
N4 C24 H24 124.0 . .
N6 C24 H24 124.0 . .
N5 C25 N6 113.6(5) . .
N5 C25 H25 123.2 . .
N6 C25 H25 123.2 . .
N7 C26 N9 111.8(5) . .
N7 C26 H26 124.1 . .
N9 C26 H26 124.1 . .
C27 N8 N9 102.1(5) . .
N9 C28 C29 112.2(4) . .
N9 C28 H28A 109.2 . .
C29 C28 H28A 109.2 . .
N9 C28 H28B 109.2 . .
C29 C28 H28B 109.2 . .
H28A C28 H28B 107.9 . .
C28 C29 C30 112.4(4) . .
C28 C29 H29A 109.1 . .
C30 C29 H29A 109.1 . .
C28 C29 H29B 109.1 . .
C30 C29 H29B 109.1 . .
H29A C29 H29B 107.9 . .
N10 C30 C29 110.9(4) . .
N10 C30 H30A 109.5 . .
C29 C30 H30A 109.5 . .
N10 C30 H30B 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 108.1 . .
N10 C31 N12 110.6(5) . .
N10 C31 H31 124.7 . .
N12 C31 H31 124.7 . .
N11 C32 N12 115.0(5) . .
N11 C32 H32 122.5 . .
N12 C32 H32 122.5 . .
C19 N1 C20 102.5(5) . .
C19 N1 Zn1 130.8(4) . .
C20 N1 Zn1 126.6(4) . .
C20 N2 N3 102.4(4) . .
C19 N3 N2 109.9(4) . .
C19 N3 C21 130.4(5) . .
N2 N3 C21 119.8(5) . .
C24 N4 N5 108.7(4) . .
C24 N4 C23 130.9(5) . .
N5 N4 C23 120.5(5) . .
C25 N5 N4 103.5(5) . .
C24 N6 C25 102.1(4) . .
C24 N6 Zn1 129.0(4) . 2_645
C25 N6 Zn1 128.4(4) . 2_645
C26 N7 C27 103.1(5) . .
C26 N7 Zn2 131.1(4) . .
C27 N7 Zn2 125.8(4) . .
N8 C27 N7 113.7(6) . .
N8 C27 H27 123.2 . .
N7 C27 H27 123.2 . .
C26 N9 N8 109.3(5) . .
C26 N9 C28 133.3(5) . .
N8 N9 C28 117.3(5) . .
C31 N10 N11 109.3(5) . .
C31 N10 C30 129.4(5) . .
N11 N10 C30 121.0(5) . .
C32 N11 N10 102.4(5) . .
C31 N12 C32 102.7(5) . .
C31 N12 Zn2 126.2(4) . 2_644
C32 N12 Zn2 131.1(4) . 2_644
C1 O1 Zn1 108.3(3) . .
C2 O3 Zn2 125.1(3) . .
C7 O5 C9 117.6(3) . .
C10 O6 Zn1 105.3(4) . .
C11 O9 Zn2 103.6(3) . 1_556
C16 O10 C18 116.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.960(3) .
Zn1 O1 1.962(3) .
Zn1 N1 2.022(4) .
Zn1 N6 2.050(4) 2_655
Zn1 C10 2.594(6) .
Zn2 O3 1.946(3) .
Zn2 O9 1.993(3) 1_554
Zn2 N12 1.999(4) 2_654
Zn2 N7 2.011(4) .
C1 O2 1.245(6) .
C1 O1 1.266(6) .
C1 C5 1.502(7) .
C2 O4 1.233(6) .
C2 O3 1.274(6) .
C2 C3 1.517(6) .
C3 C8 1.378(6) .
C3 C4 1.390(6) .
C4 C5 1.380(6) .
C4 H4 0.9300 .
C5 C6 1.389(6) .
C6 C7 1.382(6) .
C6 H6 0.9300 .
C7 O5 1.366(5) .
C7 C8 1.396(6) .
C8 H8 0.9300 .
C9 O5 1.428(5) .
C9 C9 1.505(8) 3_565
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O7 1.219(6) .
C10 O6 1.259(6) .
C10 C12 1.524(7) .
C11 O8 1.230(6) .
C11 O9 1.285(6) .
C11 C14 1.495(7) .
C12 C17 1.363(7) .
C12 C13 1.382(6) .
C13 C14 1.389(6) .
C13 H13 0.9300 .
C14 C15 1.383(6) .
C15 C16 1.379(7) .
C15 H15 0.9300 .
C16 O10 1.358(6) .
C16 C17 1.398(7) .
C17 H17 0.9300 .
C18 O10 1.419(6) .
C18 C18 1.493(9) 3_556
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 N3 1.317(6) .
C19 N1 1.329(6) .
C19 H19 0.9300 .
C20 N2 1.299(6) .
C20 N1 1.356(6) .
C20 H20 0.9300 .
C21 N3 1.463(6) .
C21 C22 1.526(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.494(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N4 1.479(6) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N4 1.297(7) .
C24 N6 1.306(6) .
C24 H24 0.9300 .
C25 N5 1.311(7) .
C25 N6 1.335(7) .
C25 H25 0.9300 .
C26 N7 1.291(6) .
C26 N9 1.315(6) .
C26 H26 0.9300 .
N8 C27 1.316(7) .
N8 N9 1.373(6) .
C28 N9 1.452(6) .
C28 C29 1.505(7) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.529(7) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N10 1.458(6) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 N10 1.305(6) .
C31 N12 1.327(6) .
C31 H31 0.9300 .
C32 N11 1.302(7) .
C32 N12 1.338(6) .
C32 H32 0.9300 .
N2 N3 1.366(6) .
N4 N5 1.332(6) .
N6 Zn1 2.050(4) 2_645
N7 C27 1.371(7) .
C27 H27 0.9300 .
N10 N11 1.368(6) .
N12 Zn2 1.999(4) 2_644
O9 Zn2 1.993(3) 1_556
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
_geom_torsion_site_symmetry_4
O4 C2 C3 C8 -7.0(7) . .
O3 C2 C3 C8 176.9(4) . .
O4 C2 C3 C4 170.6(5) . .
O3 C2 C3 C4 -5.5(7) . .
C8 C3 C4 C5 1.6(7) . .
C2 C3 C4 C5 -176.0(4) . .
C3 C4 C5 C6 -1.7(7) . .
C3 C4 C5 C1 179.4(4) . .
O2 C1 C5 C4 1.6(8) . .
O1 C1 C5 C4 179.8(5) . .
O2 C1 C5 C6 -177.3(5) . .
O1 C1 C5 C6 0.9(7) . .
C4 C5 C6 C7 1.1(7) . .
C1 C5 C6 C7 179.9(5) . .
C5 C6 C7 O5 178.8(4) . .
C5 C6 C7 C8 -0.3(7) . .
C4 C3 C8 C7 -0.8(7) . .
C2 C3 C8 C7 176.7(4) . .
O5 C7 C8 C3 -179.0(4) . .
C6 C7 C8 C3 0.2(7) . .
O6 Zn1 C10 O7 176.3(6) . .
O1 Zn1 C10 O7 57.3(3) . .
N1 Zn1 C10 O7 -74.2(3) . .
N6 Zn1 C10 O7 172.8(3) 2_655 .
O1 Zn1 C10 O6 -119.1(3) . .
N1 Zn1 C10 O6 109.5(4) . .
N6 Zn1 C10 O6 -3.6(4) 2_655 .
O6 Zn1 C10 C12 -16.8(10) . .
O1 Zn1 C10 C12 -135.8(11) . .
N1 Zn1 C10 C12 92.7(11) . .
N6 Zn1 C10 C12 -20.4(12) 2_655 .
O7 C10 C12 C17 -5.8(8) . .
O6 C10 C12 C17 175.7(5) . .
Zn1 C10 C12 C17 -170.9(9) . .
O7 C10 C12 C13 174.5(5) . .
O6 C10 C12 C13 -4.0(7) . .
Zn1 C10 C12 C13 9.4(14) . .
C17 C12 C13 C14 -2.8(7) . .
C10 C12 C13 C14 176.8(5) . .
C12 C13 C14 C15 1.3(7) . .
C12 C13 C14 C11 -178.0(5) . .
O8 C11 C14 C15 156.6(5) . .
O9 C11 C14 C15 -23.8(8) . .
O8 C11 C14 C13 -24.1(8) . .
O9 C11 C14 C13 155.4(5) . .
C13 C14 C15 C16 0.7(8) . .
C11 C14 C15 C16 179.9(5) . .
C14 C15 C16 O10 178.6(5) . .
C14 C15 C16 C17 -1.1(8) . .
C13 C12 C17 C16 2.3(8) . .
C10 C12 C17 C16 -177.3(5) . .
O10 C16 C17 C12 179.8(5) . .
C15 C16 C17 C12 -0.4(8) . .
N3 C21 C22 C23 64.3(7) . .
C21 C22 C23 N4 172.2(5) . .
N9 C28 C29 C30 166.2(5) . .
C28 C29 C30 N10 -81.5(6) . .
N3 C19 N1 C20 0.0(5) . .
N3 C19 N1 Zn1 -176.8(3) . .
N2 C20 N1 C19 -0.2(6) . .
N2 C20 N1 Zn1 176.8(3) . .
O6 Zn1 N1 C19 -168.4(4) . .
O1 Zn1 N1 C19 49.5(5) . .
N6 Zn1 N1 C19 -67.9(4) 2_655 .
C10 Zn1 N1 C19 164.9(4) . .
O6 Zn1 N1 C20 15.5(4) . .
O1 Zn1 N1 C20 -126.6(4) . .
N6 Zn1 N1 C20 116.0(4) 2_655 .
C10 Zn1 N1 C20 -11.2(4) . .
N1 C20 N2 N3 0.3(6) . .
N1 C19 N3 N2 0.1(6) . .
N1 C19 N3 C21 -179.9(4) . .
C20 N2 N3 C19 -0.2(5) . .
C20 N2 N3 C21 179.8(4) . .
C22 C21 N3 C19 108.2(6) . .
C22 C21 N3 N2 -71.8(6) . .
N6 C24 N4 N5 -1.9(7) . .
N6 C24 N4 C23 177.9(5) . .
C22 C23 N4 C24 -105.8(7) . .
C22 C23 N4 N5 74.0(7) . .
N6 C25 N5 N4 -1.0(8) . .
C24 N4 N5 C25 1.7(7) . .
C23 N4 N5 C25 -178.2(5) . .
N4 C24 N6 C25 1.2(7) . .
N4 C24 N6 Zn1 -171.1(4) . 2_645
N5 C25 N6 C24 -0.1(8) . .
N5 C25 N6 Zn1 172.3(4) . 2_645
N9 C26 N7 C27 -0.8(6) . .
N9 C26 N7 Zn2 -179.2(4) . .
O3 Zn2 N7 C26 -10.4(5) . .
O9 Zn2 N7 C26 -125.9(5) 1_554 .
N12 Zn2 N7 C26 103.7(5) 2_654 .
O3 Zn2 N7 C27 171.4(5) . .
O9 Zn2 N7 C27 55.9(5) 1_554 .
N12 Zn2 N7 C27 -74.5(5) 2_654 .
N9 N8 C27 N7 -1.7(7) . .
C26 N7 C27 N8 1.6(7) . .
Zn2 N7 C27 N8 -179.9(4) . .
N7 C26 N9 N8 -0.2(6) . .
N7 C26 N9 C28 179.7(5) . .
C27 N8 N9 C26 1.1(6) . .
C27 N8 N9 C28 -178.8(5) . .
C29 C28 N9 C26 100.9(7) . .
C29 C28 N9 N8 -79.2(6) . .
N12 C31 N10 N11 -0.2(6) . .
N12 C31 N10 C30 174.6(4) . .
C29 C30 N10 C31 -105.3(6) . .
C29 C30 N10 N11 68.9(6) . .
N12 C32 N11 N10 -0.4(6) . .
C31 N10 N11 C32 0.3(6) . .
C30 N10 N11 C32 -174.9(4) . .
N10 C31 N12 C32 -0.1(5) . .
N10 C31 N12 Zn2 -179.9(3) . 2_644
N11 C32 N12 C31 0.3(6) . .
N11 C32 N12 Zn2 -179.9(3) . 2_644
O2 C1 O1 Zn1 16.1(6) . .
C5 C1 O1 Zn1 -162.1(4) . .
O6 Zn1 O1 C1 172.4(3) . .
N1 Zn1 O1 C1 -51.2(4) . .
N6 Zn1 O1 C1 69.4(4) 2_655 .
C10 Zn1 O1 C1 -159.7(4) . .
O4 C2 O3 Zn2 -5.2(7) . .
C3 C2 O3 Zn2 170.6(3) . .
O9 Zn2 O3 C2 -63.8(4) 1_554 .
N12 Zn2 O3 C2 64.5(4) 2_654 .
N7 Zn2 O3 C2 177.7(4) . .
C6 C7 O5 C9 5.1(7) . .
C8 C7 O5 C9 -175.8(4) . .
C9 C9 O5 C7 -178.6(5) 3_565 .
O7 C10 O6 Zn1 -4.3(7) . .
C12 C10 O6 Zn1 174.1(3) . .
O1 Zn1 O6 C10 72.4(4) . .
N1 Zn1 O6 C10 -73.9(4) . .
N6 Zn1 O6 C10 177.0(3) 2_655 .
O8 C11 O9 Zn2 3.9(7) . 1_556
C14 C11 O9 Zn2 -175.6(4) . 1_556
C15 C16 O10 C18 9.0(8) . .
C17 C16 O10 C18 -171.2(5) . .
C18 C18 O10 C16 174.6(6) 3_556 .
