#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/83/4508396.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_4508396
loop_
_publ_author_name
'Yang, Wei'
'Wang, Chiming'
'Ma, Qi'
'Feng, Xuenan'
'Wang, Hailong'
'Jiang, Jianzhuang'
_publ_section_title
;
 Self-Assembled Zn(II) Coordination Complexes Based on Mixed V-Shaped
 Asymmetric Multicarboxylate and N-Donor Ligands
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4695
_journal_paper_doi               10.1021/cg4007372
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C40 H30 N2 O18 Zn3'
_chemical_formula_weight         1022.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                99.790(4)
_cell_angle_beta                 90.398(4)
_cell_angle_gamma                105.709(5)
_cell_formula_units_Z            1
_cell_length_a                   9.2930(6)
_cell_length_b                   10.1006(6)
_cell_length_c                   10.9952(6)
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.3056
_cell_measurement_theta_min      3.0314
_cell_volume                     977.52(10)
_computing_cell_refinement
;CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7128
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.  
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.745
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.362(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         5276
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0732P)²+0.0440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                4867
_reflns_number_total             5276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4007372_si_002.cif
_cod_data_source_block           9388632
_cod_original_sg_symbol_Hall     1
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4508396
loop_
_symmetry_equiv_pos_as_xyz
'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
C1 C 0.2626(9) 0.7330(8) 0.1327(7) 0.0261(19) Uani 1 1 d .
C2 C 0.1612(10) 0.6063(9) 0.3583(8) 0.029(2) Uani 1 1 d .
C3 C 0.1024(10) 0.6451(7) 0.1399(8) 0.0246(19) Uani 1 1 d .
C4 C 0.0592(9) 0.5800(8) 0.2401(7) 0.0223(18) Uani 1 1 d .
C5 C -0.0821(10) 0.4868(8) 0.2365(8) 0.0256(19) Uani 1 1 d .
H5 H -0.1111 0.4437 0.3041 0.031 Uiso 1 1 calc R
C6 C -0.1787(11) 0.4575(8) 0.1360(8) 0.029(2) Uani 1 1 d .
H6 H -0.2715 0.3923 0.1340 0.035 Uiso 1 1 calc R
C7 C -0.1380(11) 0.5260(8) 0.0349(8) 0.027(2) Uani 1 1 d .
C8 C 0.0006(10) 0.6199(8) 0.0392(8) 0.0241(18) Uani 1 1 d .
H8 H 0.0271 0.6675 -0.0262 0.029 Uiso 1 1 calc R
C9 C -0.2191(10) 0.5699(8) -0.1543(7) 0.0234(19) Uani 1 1 d .
C10 C -0.2786(9) 0.6832(8) -0.1547(8) 0.0226(18) Uani 1 1 d .
C11 C -0.2627(11) 0.7464(9) -0.2581(9) 0.034(2) Uani 1 1 d .
H11 H -0.3003 0.8228 -0.2581 0.041 Uiso 1 1 calc R
C12 C -0.1937(13) 0.7009(11) -0.3605(9) 0.043(3) Uani 1 1 d .
H12 H -0.1874 0.7449 -0.4288 0.052 Uiso 1 1 calc R
C13 C -0.1338(12) 0.5895(11) -0.3619(10) 0.045(3) Uani 1 1 d .
H13 H -0.0840 0.5602 -0.4299 0.054 Uiso 1 1 calc R
C14 C -0.1485(12) 0.5211(11) -0.2600(8) 0.038(2) Uani 1 1 d .
H14 H -0.1120 0.4437 -0.2616 0.045 Uiso 1 1 calc R
C15 C -0.3529(9) 0.7436(8) -0.0424(7) 0.0223(18) Uani 1 1 d .
C16 C 0.6666(9) 1.0714(7) 0.2752(7) 0.0219(17) Uani 1 1 d .
C17 C 0.5732(9) 0.9099(7) 0.4986(6) 0.0174(15) Uani 1 1 d .
C18 C 0.7594(9) 1.0909(8) 0.3934(8) 0.0233(18) Uani 1 1 d .
C19 C 0.7145(9) 1.0267(7) 0.4953(7) 0.0186(17) Uani 1 1 d .
C20 C 0.8047(11) 1.0691(8) 0.6048(8) 0.026(2) Uani 1 1 d .
H20 H 0.7739 1.0291 0.6737 0.032 Uiso 1 1 calc R
C21 C 0.9385(10) 1.1696(7) 0.6106(7) 0.0220(18) Uani 1 1 d .
C22 C 0.9874(10) 1.2361(8) 0.5124(8) 0.030(2) Uani 1 1 d .
H22 H 1.0783 1.3045 0.5169 0.036 Uiso 1 1 calc R
C23 C 0.8922(10) 1.1945(8) 0.4062(8) 0.032(2) Uani 1 1 d .
H23 H 0.9204 1.2397 0.3396 0.038 Uiso 1 1 calc R
C24 C 1.0159(10) 1.1433(8) 0.8160(8) 0.029(2) Uani 1 1 d .
C25 C 0.9477(13) 1.1921(10) 0.9155(10) 0.043(3) Uani 1 1 d .
H25 H 0.9063 1.2660 0.9138 0.051 Uiso 1 1 calc R
C26 C 0.9405(13) 1.1317(11) 1.0187(9) 0.045(3) Uani 1 1 d .
H26 H 0.8950 1.1662 1.0874 0.054 Uiso 1 1 calc R
C27 C 0.9990(13) 1.0206(11) 1.0230(10) 0.046(3) Uani 1 1 d .
H27 H 0.9945 0.9806 1.0935 0.055 Uiso 1 1 calc R
C28 C 1.0654(11) 0.9703(10) 0.9178(8) 0.036(2) Uani 1 1 d .
H28 H 1.1048 0.8953 0.9200 0.043 Uiso 1 1 calc R
C29 C 1.0758(11) 1.0272(8) 0.8087(8) 0.027(2) Uani 1 1 d .
C30 C 1.1483(10) 0.9685(9) 0.7023(8) 0.0255(19) Uani 1 1 d .
C31 C 0.4944(11) 1.1022(9) -0.1397(9) 0.032(2) Uani 1 1 d .
H31 H 0.5332 1.0327 -0.1817 0.039 Uiso 1 1 calc R
C32 C 0.4681(11) 1.1980(8) -0.2024(8) 0.026(2) Uani 1 1 d .
H32 H 0.4856 1.1908 -0.2861 0.031 Uiso 1 1 calc R
C33 C 0.4147(9) 1.3082(8) -0.1431(8) 0.0219(19) Uani 1 1 d .
C34 C 0.3913(11) 1.3093(9) -0.0205(8) 0.030(2) Uani 1 1 d .
H34 H 0.3576 1.3806 0.0244 0.035 Uiso 1 1 calc R
C35 C 0.4168(11) 1.2066(8) 0.0380(8) 0.029(2) Uani 1 1 d .
H35 H 0.3979 1.2102 0.1212 0.035 Uiso 1 1 calc R
C36 C 0.2829(11) 1.6085(9) -0.2204(9) 0.035(2) Uani 1 1 d .
H36 H 0.2296 1.6687 -0.1831 0.042 Uiso 1 1 calc R
C37 C 0.3075(10) 1.5063(8) -0.1572(8) 0.029(2) Uani 1 1 d .
H37 H 0.2697 1.4986 -0.0799 0.035 Uiso 1 1 calc R
C38 C 0.3867(10) 1.4186(9) -0.2097(8) 0.025(2) Uani 1 1 d .
C39 C 0.4365(11) 1.4325(9) -0.3269(8) 0.032(2) Uani 1 1 d .
H39 H 0.4876 1.3717 -0.3669 0.038 Uiso 1 1 calc R
C40 C 0.4110(11) 1.5338(9) -0.3835(8) 0.033(2) Uani 1 1 d .
H40 H 0.4486 1.5429 -0.4607 0.040 Uiso 1 1 calc R
N1 N 0.4676(9) 1.1023(6) -0.0200(6) 0.0248(17) Uani 1 1 d .
N2 N 0.3333(9) 1.6221(7) -0.3322(7) 0.0274(18) Uani 1 1 d .
O1 O 0.2847(7) 0.8351(6) 0.0762(6) 0.0393(16) Uani 1 1 d .
O2 O 0.3577(6) 0.6945(6) 0.1836(6) 0.0347(15) Uani 1 1 d .
O3 O 0.1861(7) 0.7281(6) 0.4234(5) 0.0335(15) Uani 1 1 d .
O4 O 0.2099(11) 0.5120(7) 0.3817(8) 0.072(3) Uani 1 1 d .
O5 O -0.2397(6) 0.4894(6) -0.0617(5) 0.0262(13) Uani 1 1 d .
O6 O -0.3506(8) 0.6989(6) 0.0553(5) 0.0343(15) Uani 1 1 d .
O7 O -0.4113(8) 0.8385(6) -0.0606(5) 0.0345(15) Uani 1 1 d .
O8 O 0.5998(8) 0.9509(6) 0.2180(7) 0.0440(18) Uani 1 1 d .
O9 O 0.6659(8) 1.1740(6) 0.2312(6) 0.0473(18) Uani 1 1 d .
O10 O 0.5396(7) 0.8027(6) 0.4187(5) 0.0361(16) Uani 1 1 d .
O11 O 0.4945(7) 0.9262(5) 0.5894(5) 0.0319(15) Uani 1 1 d .
O12 O 1.0350(7) 1.2199(5) 0.7176(5) 0.0287(14) Uani 1 1 d .
O13 O 1.1691(9) 1.0237(7) 0.6090(6) 0.0462(18) Uani 1 1 d .
O14 O 1.1940(7) 0.8634(6) 0.7180(6) 0.0367(16) Uani 1 1 d .
O15 O 0.8055(8) 0.7693(8) 0.2867(7) 0.061(2) Uani 1 1 d D
H15A H 0.8331 0.7031 0.2440 0.092 Uiso 1 1 d RD
H15B H 0.8793 0.8413 0.3047 0.092 Uiso 1 1 d RD
O16 O 0.5203(8) 0.5368(6) 0.2612(6) 0.0432(17) Uani 1 1 d D
H16A H 0.4297 0.5359 0.2483 0.065 Uiso 1 1 d RD
H16B H 0.5277 0.4938 0.3204 0.065 Uiso 1 1 d RD
O17 O 1.0773(10) 0.9482(9) 0.3657(7) 0.072(3) Uani 1 1 d D
H17A H 1.1001 0.8816 0.3926 0.108 Uiso 1 1 d RD
H17B H 1.1178 0.9580 0.2972 0.108 Uiso 1 1 d RD
O18 O 0.5864(13) 0.3749(9) 0.4041(8) 0.090(3) Uani 1 1 d D
H18B H 0.5997 0.3200 0.4541 0.135 Uiso 1 1 d RD
H18A H 0.5914 0.3328 0.3315 0.135 Uiso 1 1 d RD
Zn1 Zn 0.49129(9) 0.94383(8) 0.06040(8) 0.0247(2) Uani 1 1 d .
Zn2 Zn 0.58719(10) 0.74403(9) 0.23746(8) 0.0250(2) Uani 1 1 d .
Zn3 Zn 1.29930(9) 0.77926(8) 0.58296(7) 0.0231(2) 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
O2 C1 O1 126.9(8) . .
O2 C1 C3 114.6(7) . .
O1 C1 C3 118.5(7) . .
O4 C2 O3 126.0(8) . .
O4 C2 C4 119.0(7) . .
O3 C2 C4 115.0(7) . .
C4 C3 C8 119.2(8) . .
C4 C3 C1 121.2(7) . .
C8 C3 C1 119.4(7) . .
C3 C4 C5 119.5(8) . .
C3 C4 C2 123.0(7) . .
C5 C4 C2 117.4(7) . .
C6 C5 C4 121.2(8) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 119.9(8) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
O5 C7 C8 125.0(8) . .
O5 C7 C6 116.0(8) . .
C8 C7 C6 119.0(8) . .
C7 C8 C3 121.1(8) . .
C7 C8 H8 119.4 . .
C3 C8 H8 119.4 . .
O5 C9 C10 123.9(7) . .
O5 C9 C14 116.2(8) . .
C10 C9 C14 119.5(8) . .
C11 C10 C9 118.3(8) . .
C11 C10 C15 119.4(7) . .
C9 C10 C15 122.2(7) . .
C12 C11 C10 122.8(9) . .
C12 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
C11 C12 C13 119.9(9) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C12 C13 C14 119.5(9) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C13 C14 C9 120.0(9) . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.0 . .
O6 C15 O7 126.0(7) . .
O6 C15 C10 119.5(7) . .
O7 C15 C10 114.5(7) . .
O9 C16 O8 120.3(8) . .
O9 C16 C18 118.7(7) . .
O8 C16 C18 120.9(7) . .
O10 C17 O11 121.9(7) . .
O10 C17 C19 122.0(7) . .
O11 C17 C19 116.1(6) . .
C23 C18 C19 117.7(8) . .
C23 C18 C16 115.6(7) . .
C19 C18 C16 126.1(7) . .
C20 C19 C18 119.6(7) . .
C20 C19 C17 115.0(7) . .
C18 C19 C17 125.5(7) . .
C21 C20 C19 120.0(8) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 122.4(8) . .
C20 C21 O12 123.7(7) . .
C22 C21 O12 113.8(7) . .
C21 C22 C23 115.9(8) . .
C21 C22 H22 122.0 . .
C23 C22 H22 122.0 . .
C18 C23 C22 124.2(8) . .
C18 C23 H23 117.9 . .
C22 C23 H23 117.9 . .
C25 C24 O12 116.7(8) . .
C25 C24 C29 124.0(8) . .
O12 C24 C29 119.2(8) . .
C24 C25 C26 119.4(9) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C25 C26 C27 121.5(9) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C26 C27 C28 117.9(10) . .
C26 C27 H27 121.1 . .
C28 C27 H27 121.1 . .
C27 C28 C29 123.5(9) . .
C27 C28 H28 118.3 . .
C29 C28 H28 118.3 . .
C28 C29 C24 113.8(8) . .
C28 C29 C30 120.1(8) . .
C24 C29 C30 126.1(8) . .
O13 C30 O14 124.2(8) . .
O13 C30 C29 121.1(8) . .
O14 C30 C29 114.6(8) . .
N1 C31 C32 123.4(8) . .
N1 C31 H31 118.3 . .
C32 C31 H31 118.3 . .
C31 C32 C33 120.9(8) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C34 C33 C32 115.2(8) . .
C34 C33 C38 122.4(7) . .
C32 C33 C38 122.4(7) . .
C33 C34 C35 121.3(8) . .
C33 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
N1 C35 C34 122.8(8) . .
N1 C35 H35 118.6 . .
C34 C35 H35 118.6 . .
N2 C36 C37 122.2(8) . .
N2 C36 H36 118.9 . .
C37 C36 H36 118.9 . .
C38 C37 C36 119.7(8) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C37 C38 C39 117.5(8) . .
C37 C38 C33 120.5(7) . .
C39 C38 C33 122.1(7) . .
C40 C39 C38 120.5(8) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
N2 C40 C39 122.6(8) . .
N2 C40 H40 118.7 . .
C39 C40 H40 118.7 . .
C35 N1 C31 116.4(7) . .
C35 N1 Zn1 123.3(6) . .
C31 N1 Zn1 120.1(6) . .
C36 N2 C40 117.4(7) . .
C36 N2 Zn3 120.1(6) . 1_464
C40 N2 Zn3 122.4(6) . 1_464
C1 O1 Zn1 118.8(6) . .
C1 O2 Zn2 144.6(6) . .
C2 O3 Zn3 121.8(6) . 1_455
C7 O5 C9 118.8(6) . .
C15 O6 Zn2 138.2(5) . 1_455
C15 O7 Zn1 126.4(5) . 1_455
C16 O8 Zn1 115.6(5) . .
C16 O8 Zn2 136.1(6) . .
Zn1 O8 Zn2 108.0(3) . .
C17 O10 Zn2 137.2(5) . .
C17 O11 Zn3 115.1(5) . 1_455
C21 O12 C24 119.7(6) . .
C30 O14 Zn3 118.2(6) . .
Zn2 O15 H15A 108.0 . .
Zn2 O15 H15B 132.2 . .
H15A O15 H15B 110.1 . .
Zn2 O16 H16A 89.2 . .
Zn2 O16 H16B 135.1 . .
H16A O16 H16B 110.2 . .
H17A O17 H17B 109.1 . .
H18B O18 H18A 106.6 . .
O7 Zn1 O1 110.3(3) 1_655 .
O7 Zn1 O8 103.0(3) 1_655 .
O1 Zn1 O8 105.4(3) . .
O7 Zn1 N1 104.4(3) 1_655 .
O1 Zn1 N1 103.8(3) . .
O8 Zn1 N1 129.3(3) . .
O15 Zn2 O10 91.8(3) . .
O15 Zn2 O16 93.8(3) . .
O10 Zn2 O16 88.7(2) . .
O15 Zn2 O6 85.5(3) . 1_655
O10 Zn2 O6 175.5(3) . 1_655
O16 Zn2 O6 95.0(2) . 1_655
O15 Zn2 O8 99.1(3) . .
O10 Zn2 O8 86.0(3) . .
O16 Zn2 O8 166.1(3) . .
O6 Zn2 O8 90.9(3) 1_655 .
O15 Zn2 O2 173.9(3) . .
O10 Zn2 O2 89.9(3) . .
O16 Zn2 O2 80.3(3) . .
O6 Zn2 O2 93.2(3) 1_655 .
O8 Zn2 O2 86.9(3) . .
O3 Zn3 O14 113.2(3) 1_655 .
O3 Zn3 O11 115.0(3) 1_655 1_655
O14 Zn3 O11 102.2(2) . 1_655
O3 Zn3 N2 118.7(3) 1_655 1_646
O14 Zn3 N2 97.0(3) . 1_646
O11 Zn3 N2 108.2(3) 1_655 1_646
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.224(10) .
C1 O1 1.264(10) .
C1 C3 1.524(12) .
C2 O4 1.222(11) .
C2 O3 1.274(10) .
C2 C4 1.545(11) .
C3 C4 1.384(11) .
C3 C8 1.394(11) .
C4 C5 1.389(11) .
C5 C6 1.359(12) .
C5 H5 0.9300 .
C6 C7 1.408(12) .
C6 H6 0.9300 .
C7 O5 1.349(10) .
C7 C8 1.372(12) .
C8 H8 0.9300 .
C9 O5 1.391(10) .
C9 C10 1.400(11) .
C9 C14 1.419(12) .
C10 C11 1.385(12) .
C10 C15 1.536(11) .
C11 C12 1.372(14) .
C11 H11 0.9300 .
C12 C13 1.381(15) .
C12 H12 0.9300 .
C13 C14 1.402(14) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O6 1.236(10) .
C15 O7 1.264(10) .
C16 O9 1.217(9) .
C16 O8 1.259(9) .
C16 C18 1.509(11) .
C17 O10 1.237(9) .
C17 O11 1.256(9) .
C17 C19 1.514(10) .
C18 C23 1.374(12) .
C18 C19 1.399(11) .
C19 C20 1.397(11) .
C20 C21 1.369(12) .
C20 H20 0.9300 .
C21 C22 1.383(12) .
C21 O12 1.408(10) .
C22 C23 1.393(12) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.354(14) .
C24 O12 1.419(10) .
C24 C29 1.420(12) .
C25 C26 1.371(15) .
C25 H25 0.9300 .
C26 C27 1.380(15) .
C26 H26 0.9300 .
C27 C28 1.398(14) .
C27 H27 0.9300 .
C28 C29 1.409(13) .
C28 H28 0.9300 .
C29 C30 1.471(12) .
C30 O13 1.241(10) .
C30 O14 1.283(10) .
C31 N1 1.342(11) .
C31 C32 1.350(12) .
C31 H31 0.9300 .
C32 C33 1.402(11) .
C32 H32 0.9300 .
C33 C34 1.365(12) .
C33 C38 1.510(9) .
C34 C35 1.379(12) .
C34 H34 0.9300 .
C35 N1 1.335(10) .
C35 H35 0.9300 .
C36 N2 1.335(12) .
C36 C37 1.404(13) .
C36 H36 0.9300 .
C37 C38 1.358(12) .
C37 H37 0.9300 .
C38 C39 1.389(13) .
C39 C40 1.355(12) .
C39 H39 0.9300 .
C40 N2 1.348(11) .
C40 H40 0.9300 .
N1 Zn1 2.015(6) .
N2 Zn3 2.064(7) 1_464
O1 Zn1 1.962(6) .
O2 Zn2 2.110(6) .
O3 Zn3 1.955(5) 1_455
O6 Zn2 2.098(6) 1_455
O7 Zn1 1.944(6) 1_455
O8 Zn1 1.980(7) .
O8 Zn2 2.108(6) .
O10 Zn2 2.067(6) .
O11 Zn3 2.000(6) 1_455
O14 Zn3 1.981(6) .
O15 Zn2 2.032(7) .
O15 H15A 0.8492 .
O15 H15B 0.8473 .
O16 Zn2 2.079(6) .
O16 H16A 0.8501 .
O16 H16B 0.8533 .
O17 H17A 0.8527 .
O17 H17B 0.8535 .
O18 H18B 0.8738 .
O18 H18A 0.8466 .
Zn1 O7 1.944(6) 1_655
Zn2 O6 2.098(6) 1_655
Zn3 O3 1.955(5) 1_655
Zn3 O11 2.000(6) 1_655
Zn3 N2 2.064(7) 1_646
