#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/86/7208655.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_7208655
loop_
_publ_author_name
'Deng, Zhao-Peng'
'Zhang, Zhu-Yan'
'Huo, Li-Hua'
'Ng, Seik Weng'
'Zhao, Hui'
'Gao, Shan'
_publ_section_title
;
 Syntheses, crystal structures and properties of transition metal
 coordination polymers based on isophthalic acid and flexible bis(pyridyl)
 ligand with unsymmetrical spacer: influence of metal cations, ligand
 conformations and coordination modes
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6548
_journal_paper_doi               10.1039/c2ce25339a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C38 H32 N6 O10 Zn3'
_chemical_formula_sum            'C38 H32 N6 O10 Zn3'
_chemical_formula_weight         928.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.662(4)
_cell_length_b                   20.461(4)
_cell_length_c                   9.4272(19)
_cell_measurement_reflns_used    20371
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.17
_cell_volume                     3599.7(13)
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            34240
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  0.7907
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.406(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8211
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0490
_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)+(0.0554P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                5924
_reflns_number_total             8211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25339a.txt
_cod_data_source_block           complex8
_cod_original_sg_symbol_Hall     'P 2 -2n '
_cod_original_sg_symbol_H-M      'P nn2 '
_cod_database_code               7208655
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-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 0.63447(3) 0.66738(3) 0.25348(7) 0.03298(15) Uani 1 1 d .
Zn2 Zn 0.72762(3) 0.61648(4) 0.55135(8) 0.04456(18) Uani 1 1 d .
Zn3 Zn 0.82264(3) 0.57596(3) 0.85601(6) 0.03260(15) Uani 1 1 d .
O1 O 0.5700(2) 0.6960(2) 0.4107(4) 0.0455(10) Uani 1 1 d .
O2 O 0.6302(2) 0.6652(2) 0.6022(5) 0.0509(12) Uani 1 1 d .
O3 O 0.3881(2) 0.8606(2) 0.4413(5) 0.0528(11) Uani 1 1 d .
O4 O 0.3211(2) 0.8706(2) 0.6321(5) 0.0578(12) Uani 1 1 d .
O5 O 0.5668(2) 0.6055(2) 0.1667(4) 0.0457(10) Uani 1 1 d .
O6 O 0.6395(2) 0.6190(2) -0.0160(5) 0.0528(11) Uani 1 1 d .
O7 O 0.8275(2) 0.5738(2) 0.4981(4) 0.0494(12) Uani 1 1 d .
O8 O 0.8862(2) 0.5499(2) 0.6974(4) 0.0540(12) Uani 1 1 d .
O9 O 0.71606(18) 0.6363(2) 0.3475(4) 0.0416(9) Uani 1 1 d D
H9O H 0.7575(16) 0.637(4) 0.310(7) 0.062 Uiso 1 1 d D
O10 O 0.7404(2) 0.6029(2) 0.7585(4) 0.0402(9) Uani 1 1 d D
H10O H 0.714(3) 0.621(3) 0.820(5) 0.060 Uiso 1 1 d D
N1 N 0.6400(2) 0.7550(2) 0.1458(5) 0.0400(11) Uani 1 1 d .
N2 N 0.7375(3) 0.9003(3) -0.2205(7) 0.0628(18) Uani 1 1 d D
H2A H 0.7674 0.9287 -0.1885 0.087 Uiso 1 1 calc R
N3 N 0.6660(2) 0.9910(2) -0.5245(5) 0.0400(11) Uani 1 1 d .
N4 N 0.6714(3) 0.5161(2) 0.5266(5) 0.0442(12) Uani 1 1 d .
N5 N 0.6613(5) 0.3619(3) 0.7243(7) 0.090(3) Uani 1 1 d .
H5A H 0.6493 0.3221 0.7072 0.113 Uiso 1 1 calc R
N6 N 0.7043(3) 0.2224(3) 1.0677(6) 0.0547(14) Uani 1 1 d .
C1 C 0.5804(3) 0.6946(2) 0.5426(6) 0.0316(11) Uani 1 1 d .
C2 C 0.5274(2) 0.7313(3) 0.6316(6) 0.0301(11) Uani 1 1 d .
C3 C 0.4751(3) 0.7687(2) 0.5685(6) 0.0324(11) Uani 1 1 d .
H3 H 0.4723 0.7695 0.4700 0.039 Uiso 1 1 calc R
C4 C 0.4264(2) 0.8052(2) 0.6469(6) 0.0312(11) Uani 1 1 d .
C5 C 0.4304(3) 0.8038(3) 0.7925(6) 0.0379(13) Uani 1 1 d .
H5 H 0.3980 0.8275 0.8469 0.045 Uiso 1 1 calc R
C6 C 0.4832(3) 0.7667(3) 0.8574(7) 0.0463(14) Uani 1 1 d .
H6 H 0.4859 0.7659 0.9559 0.056 Uiso 1 1 calc R
C7 C 0.5317(3) 0.7311(3) 0.7796(6) 0.0363(12) Uani 1 1 d .
H7 H 0.5671 0.7070 0.8251 0.044 Uiso 1 1 calc R
C8 C 0.3733(3) 0.8483(3) 0.5717(6) 0.0336(12) Uani 1 1 d .
C9 C 0.5870(3) 0.5934(3) 0.0394(6) 0.0374(13) Uani 1 1 d .
C10 C 0.5000 0.5000 0.0346(9) 0.0368(18) Uani 1 2 d S
H10 H 0.5000 0.5000 0.1333 0.044 Uiso 1 2 calc SR
C11 C 0.5428(3) 0.5446(3) -0.0403(6) 0.0339(12) Uani 1 1 d .
C12 C 0.5429(3) 0.5444(3) -0.1883(6) 0.0421(14) Uani 1 1 d .
H12 H 0.5714 0.5736 -0.2385 0.050 Uiso 1 1 calc R
C13 C 0.5000 0.5000 -0.2591(9) 0.044(2) Uani 1 2 d S
H13 H 0.5000 0.5000 -0.3577 0.053 Uiso 1 2 calc SR
C14 C 0.8795(3) 0.5527(2) 0.5642(6) 0.0333(12) Uani 1 1 d .
C15 C 1.0000 0.5000 0.5522(8) 0.0302(15) Uani 1 2 d S
H15 H 1.0000 0.5000 0.6508 0.036 Uiso 1 2 calc SR
C16 C 0.9421(3) 0.5265(2) 0.4794(5) 0.0269(11) Uani 1 1 d .
C17 C 0.9421(3) 0.5264(3) 0.3328(6) 0.0374(13) Uani 1 1 d .
H17 H 0.9035 0.5439 0.2835 0.045 Uiso 1 1 calc R
C18 C 1.0000 0.5000 0.2587(9) 0.0394(18) Uani 1 2 d S
H18 H 1.0000 0.5000 0.1601 0.047 Uiso 1 2 calc SR
C19 C 0.6830(3) 0.7666(3) 0.0356(7) 0.0425(14) Uani 1 1 d .
H19 H 0.7138 0.7337 0.0050 0.051 Uiso 1 1 calc R
C20 C 0.6832(3) 0.8261(3) -0.0348(6) 0.0478(16) Uani 1 1 d D
C21 C 0.6360(4) 0.8721(3) 0.0073(7) 0.068(2) Uani 1 1 d .
H21 H 0.6342 0.9120 -0.0402 0.082 Uiso 1 1 calc R
C22 C 0.5909(5) 0.8610(3) 0.1184(9) 0.073(2) Uani 1 1 d .
H22 H 0.5584 0.8928 0.1470 0.101 Uiso 1 1 calc R
C23 C 0.5943(4) 0.8016(4) 0.1879(7) 0.065(2) Uani 1 1 d .
H23 H 0.5644 0.7939 0.2651 0.078 Uiso 1 1 calc R
C24 C 0.7332(4) 0.8360(3) -0.1552(8) 0.0588(18) Uani 1 1 d D
H24A H 0.7809 0.8245 -0.1227 0.071 Uiso 1 1 calc R
H24B H 0.7204 0.8050 -0.2288 0.071 Uiso 1 1 calc R
C25 C 0.7053(3) 0.9732(3) -0.4127(6) 0.0415(14) Uani 1 1 d .
H25 H 0.7428 1.0004 -0.3852 0.050 Uiso 1 1 calc R
C26 C 0.6935(3) 0.9161(3) -0.3346(7) 0.0448(15) Uani 1 1 d D
C27 C 0.6356(4) 0.8792(4) -0.3762(8) 0.0627(19) Uani 1 1 d .
H27 H 0.6246 0.8411 -0.3271 0.075 Uiso 1 1 calc R
C28 C 0.5942(4) 0.8974(4) -0.4874(8) 0.071(2) Uani 1 1 d .
H28 H 0.5551 0.8721 -0.5143 0.085 Uiso 1 1 calc R
C29 C 0.6107(4) 0.9539(3) -0.5603(8) 0.0586(18) Uani 1 1 d .
H29 H 0.5823 0.9663 -0.6367 0.070 Uiso 1 1 calc R
C30 C 0.6845(3) 0.4693(3) 0.6223(7) 0.0479(15) Uani 1 1 d .
H30 H 0.7181 0.4774 0.6929 0.058 Uiso 1 1 calc R
C31 C 0.6494(4) 0.4082(3) 0.6204(8) 0.0560(17) Uani 1 1 d .
C32 C 0.6026(4) 0.3973(3) 0.5101(7) 0.0595(19) Uani 1 1 d .
H32 H 0.5803 0.3568 0.5007 0.071 Uiso 1 1 calc R
C33 C 0.5888(4) 0.4456(3) 0.4149(8) 0.0573(17) Uani 1 1 d .
H33 H 0.5554 0.4393 0.3430 0.069 Uiso 1 1 calc R
C34 C 0.6249(3) 0.5038(3) 0.4265(8) 0.0539(17) Uani 1 1 d .
H34 H 0.6158 0.5361 0.3595 0.065 Uiso 1 1 calc R
C35 C 0.6914(6) 0.3763(4) 0.8540(9) 0.070(2) Uani 1 1 d .
H35A H 0.6737 0.4184 0.8857 0.113 Uiso 1 1 calc R
H35B H 0.7430 0.3800 0.8428 0.113 Uiso 1 1 calc R
C36 C 0.7151(4) 0.2687(3) 0.9718(7) 0.0559(18) Uani 1 1 d .
H36 H 0.7511 0.2624 0.9049 0.067 Uiso 1 1 calc R
C37 C 0.6756(5) 0.3260(3) 0.9661(8) 0.065(2) Uani 1 1 d .
C38 C 0.6210(4) 0.3343(3) 1.0647(9) 0.067(2) Uani 1 1 d .
H38 H 0.5933 0.3721 1.0642 0.081 Uiso 1 1 calc R
C39 C 0.6085(4) 0.2863(4) 1.1624(9) 0.069(2) Uani 1 1 d .
H39 H 0.5715 0.2903 1.2278 0.083 Uiso 1 1 calc R
C40 C 0.6520(4) 0.2320(4) 1.1616(8) 0.0632(19) Uani 1 1 d .
H40 H 0.6444 0.2002 1.2305 0.076 Uiso 1 1 calc R
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
O9 Zn1 O5 120.04(18) . .
O9 Zn1 O1 103.79(17) . .
O5 Zn1 O1 96.37(17) . .
O9 Zn1 N1 119.14(18) . .
O5 Zn1 N1 112.77(18) . .
O1 Zn1 N1 98.06(18) . .
O9 Zn2 O10 176.12(19) . .
O9 Zn2 O7 87.16(15) . .
O10 Zn2 O7 94.02(16) . .
O9 Zn2 O2 91.70(16) . .
O10 Zn2 O2 86.91(16) . .
O7 Zn2 O2 176.40(19) . .
O9 Zn2 N4 91.99(17) . .
O10 Zn2 N4 91.69(18) . .
O7 Zn2 N4 90.57(18) . .
O2 Zn2 N4 92.88(18) . .
O9 Zn2 N6 86.43(18) . 4_654
O10 Zn2 N6 89.96(18) . 4_654
O7 Zn2 N6 85.68(18) . 4_654
O2 Zn2 N6 90.84(18) . 4_654
N4 Zn2 N6 176.00(18) . 4_654
O10 Zn3 O3 121.21(19) . 3_565
O10 Zn3 O8 101.53(17) . .
O3 Zn3 O8 96.59(19) 3_565 .
O10 Zn3 N3 126.51(19) . 4_646
O3 Zn3 N3 105.55(19) 3_565 4_646
O8 Zn3 N3 97.06(19) . 4_646
C1 O1 Zn1 129.4(3) . .
C1 O2 Zn2 139.9(4) . .
C8 O3 Zn3 112.9(3) . 3_464
C9 O5 Zn1 109.0(3) . .
C14 O7 Zn2 135.9(4) . .
C14 O8 Zn3 132.8(3) . .
Zn1 O9 Zn2 128.21(19) . .
Zn1 O9 H9O 122(5) . .
Zn2 O9 H9O 108(5) . .
Zn3 O10 Zn2 128.4(2) . .
Zn3 O10 H10O 106(5) . .
Zn2 O10 H10O 122(5) . .
C19 N1 C23 119.1(5) . .
C19 N1 Zn1 124.6(4) . .
C23 N1 Zn1 116.2(4) . .
C26 N2 C24 120.3(6) . .
C26 N2 H2A 119.9 . .
C24 N2 H2A 119.9 . .
C29 N3 C25 118.2(5) . .
C29 N3 Zn3 114.8(4) . 4_653
C25 N3 Zn3 126.8(4) . 4_653
C34 N4 C30 118.1(6) . .
C34 N4 Zn2 123.0(4) . .
C30 N4 Zn2 118.9(4) . .
C35 N5 C31 123.2(6) . .
C35 N5 H5A 118.4 . .
C31 N5 H5A 118.4 . .
C36 N6 C40 117.4(6) . .
C36 N6 Zn2 119.8(5) . 4_645
C40 N6 Zn2 122.5(4) . 4_645
O2 C1 O1 124.9(5) . .
O2 C1 C2 118.9(5) . .
O1 C1 C2 116.1(4) . .
C3 C2 C7 118.3(5) . .
C3 C2 C1 120.3(5) . .
C7 C2 C1 121.3(5) . .
C2 C3 C4 122.2(5) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C5 C4 C3 118.9(5) . .
C5 C4 C8 121.3(5) . .
C3 C4 C8 119.7(5) . .
C4 C5 C6 119.4(5) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C7 C6 C5 121.5(6) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C2 119.6(5) . .
C6 C7 H7 120.2 . .
C2 C7 H7 120.2 . .
O4 C8 O3 123.1(5) . .
O4 C8 C4 121.8(5) . .
O3 C8 C4 115.1(4) . .
O6 C9 O5 123.4(5) . .
O6 C9 C11 120.7(5) . .
O5 C9 C11 115.9(5) . .
C11 C10 C11 119.5(7) 2_665 .
C11 C10 H10 120.2 2_665 .
C11 C10 H10 120.2 . .
C12 C11 C10 120.1(6) . .
C12 C11 C9 120.2(5) . .
C10 C11 C9 119.6(5) . .
C13 C12 C11 119.0(6) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C12 C13 C12 122.3(8) . 2_665
C12 C13 H13 118.9 . .
C12 C13 H13 118.9 2_665 .
O7 C14 O8 126.6(5) . .
O7 C14 C16 117.7(5) . .
O8 C14 C16 115.7(4) . .
C16 C15 C16 120.8(7) . 2_765
C16 C15 H15 119.6 . .
C16 C15 H15 119.6 2_765 .
C17 C16 C15 119.5(5) . .
C17 C16 C14 121.9(5) . .
C15 C16 C14 118.5(5) . .
C16 C17 C18 120.1(5) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C17 119.9(8) . 2_765
C17 C18 H18 120.0 . .
C17 C18 H18 120.0 2_765 .
N1 C19 C20 122.0(5) . .
N1 C19 H19 119.0 . .
C20 C19 H19 119.0 . .
C21 C20 C19 118.1(6) . .
C21 C20 C24 122.6(6) . .
C19 C20 C24 119.3(5) . .
C20 C21 C22 120.8(6) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C21 C22 C23 118.9(7) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
N1 C23 C22 121.0(6) . .
N1 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
N2 C24 C20 118.9(6) . .
N2 C24 H24A 107.6 . .
C20 C24 H24A 107.6 . .
N2 C24 H24B 107.6 . .
C20 C24 H24B 107.6 . .
H24A C24 H24B 107.0 . .
N3 C25 C26 123.8(5) . .
N3 C25 H25 118.1 . .
C26 C25 H25 118.1 . .
C27 C26 N2 123.9(6) . .
C27 C26 C25 115.6(6) . .
N2 C26 C25 120.5(5) . .
C28 C27 C26 121.3(6) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C27 C28 C29 119.2(7) . .
C27 C28 H28 120.4 . .
C29 C28 H28 120.4 . .
N3 C29 C28 121.8(6) . .
N3 C29 H29 119.1 . .
C28 C29 H29 119.1 . .
N4 C30 C31 122.7(6) . .
N4 C30 H30 118.6 . .
C31 C30 H30 118.6 . .
C32 C31 N5 121.7(7) . .
C32 C31 C30 116.6(6) . .
N5 C31 C30 121.7(7) . .
C33 C32 C31 120.0(7) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 119.1(7) . .
C32 C33 H33 120.5 . .
C34 C33 H33 120.5 . .
N4 C34 C33 123.4(6) . .
N4 C34 H34 118.3 . .
C33 C34 H34 118.3 . .
N5 C35 C37 113.4(7) . .
N5 C35 H35A 108.9 . .
C37 C35 H35A 108.9 . .
N5 C35 H35B 108.9 . .
C37 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
N6 C36 C37 123.4(7) . .
N6 C36 H36 118.3 . .
C37 C36 H36 118.3 . .
C36 C37 C38 117.8(6) . .
C36 C37 C35 120.1(8) . .
C38 C37 C35 122.0(8) . .
C39 C38 C37 119.2(7) . .
C39 C38 H38 120.4 . .
C37 C38 H38 120.4 . .
C38 C39 C40 118.5(8) . .
C38 C39 H39 120.8 . .
C40 C39 H39 120.8 . .
N6 C40 C39 123.7(7) . .
N6 C40 H40 118.2 . .
C39 C40 H40 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 1.873(4) .
Zn1 O5 1.966(4) .
Zn1 O1 1.996(4) .
Zn1 N1 2.062(5) .
Zn1 O6 2.728(5) .
Zn2 O9 1.976(4) .
Zn2 O10 1.987(4) .
Zn2 O7 2.119(4) .
Zn2 O2 2.128(4) .
Zn2 N4 2.318(5) .
Zn2 N6 2.517(6) 4_654
Zn3 O10 1.873(4) .
Zn3 O3 1.956(4) 3_565
Zn3 O8 1.981(4) .
Zn3 N3 2.082(5) 4_646
O1 C1 1.259(7) .
O2 C1 1.242(6) .
O3 C8 1.284(7) .
O3 Zn3 1.956(4) 3_464
O4 C8 1.217(6) .
O5 C9 1.282(7) .
O6 C9 1.228(6) .
O7 C14 1.231(6) .
O8 C14 1.263(6) .
O9 H9O 0.85(4) .
O10 H10O 0.85(4) .
N1 C19 1.334(7) .
N1 C23 1.340(8) .
N2 C26 1.392(7) .
N2 C24 1.454(8) .
N2 H2A 0.8600 .
N3 C29 1.324(7) .
N3 C25 1.334(7) .
N3 Zn3 2.082(5) 4_653
N4 C34 1.307(8) .
N4 C30 1.337(7) .
N5 C35 1.378(10) .
N5 C31 1.380(9) .
N5 H5A 0.8600 .
N6 C36 1.325(8) .
N6 C40 1.332(9) .
N6 Zn2 2.517(6) 4_645
C1 C2 1.498(7) .
C2 C3 1.374(7) .
C2 C7 1.398(8) .
C3 C4 1.391(7) .
C3 H3 0.9300 .
C4 C5 1.374(8) .
C4 C8 1.504(7) .
C5 C6 1.387(8) .
C5 H5 0.9300 .
C6 C7 1.373(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 C11 1.497(8) .
C10 C11 1.404(7) 2_665
C10 C11 1.404(7) .
C10 H10 0.9300 .
C11 C12 1.395(8) .
C12 C13 1.382(7) .
C12 H12 0.9300 .
C13 C12 1.382(7) 2_665
C13 H13 0.9300 .
C14 C16 1.513(7) .
C15 C16 1.390(6) .
C15 C16 1.390(6) 2_765
C15 H15 0.9300 .
C16 C17 1.382(7) .
C17 C18 1.395(7) .
C17 H17 0.9300 .
C18 C17 1.395(7) 2_765
C18 H18 0.9300 .
C19 C20 1.386(8) .
C19 H19 0.9300 .
C20 C21 1.350(9) .
C20 C24 1.483(7) .
C21 C22 1.363(10) .
C21 H21 0.9300 .
C22 C23 1.382(9) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.399(8) .
C25 H25 0.9300 .
C26 C27 1.374(9) .
C27 C28 1.354(10) .
C27 H27 0.9300 .
C28 C29 1.380(9) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.412(9) .
C30 H30 0.9300 .
C31 C32 1.377(10) .
C32 C33 1.360(9) .
C32 H32 0.9300 .
C33 C34 1.372(9) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C37 1.504(10) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.387(10) .
C36 H36 0.9300 .
C37 C38 1.390(11) .
C38 C39 1.366(11) .
C38 H38 0.9300 .
C39 C40 1.376(10) .
C39 H39 0.9300 .
C40 H40 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9O O4 0.85(4) 2.06(4) 2.826(6) 150(6) 3_564
O10 H10O O6 0.85(4) 2.08(3) 2.858(6) 152(6) 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
O9 Zn1 O1 C1 0.5(5) . .
O5 Zn1 O1 C1 123.6(5) . .
N1 Zn1 O1 C1 -122.3(5) . .
O9 Zn2 O2 C1 1.4(6) . .
O10 Zn2 O2 C1 177.8(6) . .
N4 Zn2 O2 C1 -90.7(6) . .
N6 Zn2 O2 C1 87.9(6) 4_654 .
O9 Zn1 O5 C9 -88.2(4) . .
O1 Zn1 O5 C9 161.8(4) . .
N1 Zn1 O5 C9 60.3(4) . .
O9 Zn2 O7 C14 170.6(6) . .
O10 Zn2 O7 C14 -5.7(6) . .
N4 Zn2 O7 C14 -97.4(6) . .
N6 Zn2 O7 C14 84.0(6) 4_654 .
O10 Zn3 O8 C14 4.0(6) . .
O3 Zn3 O8 C14 -119.8(6) 3_565 .
N3 Zn3 O8 C14 133.6(6) 4_646 .
O5 Zn1 O9 Zn2 -92.8(3) . .
O1 Zn1 O9 Zn2 13.1(3) . .
N1 Zn1 O9 Zn2 120.7(3) . .
O7 Zn2 O9 Zn1 170.4(3) . .
O2 Zn2 O9 Zn1 -13.0(3) . .
N4 Zn2 O9 Zn1 80.0(3) . .
N6 Zn2 O9 Zn1 -103.7(3) 4_654 .
O3 Zn3 O10 Zn2 95.5(3) 3_565 .
O8 Zn3 O10 Zn2 -9.6(3) . .
N3 Zn3 O10 Zn2 -117.5(3) 4_646 .
O7 Zn2 O10 Zn3 9.7(3) . .
O2 Zn2 O10 Zn3 -166.8(3) . .
N4 Zn2 O10 Zn3 100.4(3) . .
N6 Zn2 O10 Zn3 -76.0(3) 4_654 .
O9 Zn1 N1 C19 62.1(5) . .
O5 Zn1 N1 C19 -86.7(5) . .
O1 Zn1 N1 C19 172.8(5) . .
O9 Zn1 N1 C23 -121.0(5) . .
O5 Zn1 N1 C23 90.2(5) . .
O1 Zn1 N1 C23 -10.3(5) . .
O9 Zn2 N4 C34 -25.9(5) . .
O10 Zn2 N4 C34 152.9(5) . .
O7 Zn2 N4 C34 -113.0(5) . .
O2 Zn2 N4 C34 65.9(5) . .
O9 Zn2 N4 C30 157.1(4) . .
O10 Zn2 N4 C30 -24.1(5) . .
O7 Zn2 N4 C30 69.9(5) . .
O2 Zn2 N4 C30 -111.1(5) . .
Zn2 O2 C1 O1 11.0(10) . .
Zn2 O2 C1 C2 -169.5(4) . .
Zn1 O1 C1 O2 -11.8(9) . .
Zn1 O1 C1 C2 168.7(3) . .
O2 C1 C2 C3 174.8(5) . .
O1 C1 C2 C3 -5.7(7) . .
O2 C1 C2 C7 -2.2(8) . .
O1 C1 C2 C7 177.3(5) . .
C7 C2 C3 C4 -0.7(7) . .
C1 C2 C3 C4 -177.8(5) . .
C2 C3 C4 C5 -0.3(8) . .
C2 C3 C4 C8 176.3(5) . .
C3 C4 C5 C6 0.7(8) . .
C8 C4 C5 C6 -175.7(5) . .
C4 C5 C6 C7 -0.2(9) . .
C5 C6 C7 C2 -0.8(8) . .
C3 C2 C7 C6 1.2(8) . .
C1 C2 C7 C6 178.3(5) . .
Zn3 O3 C8 O4 4.6(7) 3_464 .
Zn3 O3 C8 C4 -173.9(3) 3_464 .
C5 C4 C8 O4 -18.6(8) . .
C3 C4 C8 O4 165.0(5) . .
C5 C4 C8 O3 160.0(5) . .
C3 C4 C8 O3 -16.4(7) . .
Zn1 O5 C9 O6 -1.9(7) . .
Zn1 O5 C9 C11 177.5(4) . .
C11 C10 C11 C12 -0.2(4) 2_665 .
C11 C10 C11 C9 178.3(5) 2_665 .
O6 C9 C11 C12 -23.3(8) . .
O5 C9 C11 C12 157.3(5) . .
O6 C9 C11 C10 158.2(5) . .
O5 C9 C11 C10 -21.2(7) . .
C10 C11 C12 C13 0.3(7) . .
C9 C11 C12 C13 -178.1(4) . .
C11 C12 C13 C12 -0.2(4) . 2_665
Zn2 O7 C14 O8 1.6(10) . .
Zn2 O7 C14 C16 -179.2(4) . .
Zn3 O8 C14 O7 -0.3(10) . .
Zn3 O8 C14 C16 -179.5(4) . .
C16 C15 C16 C17 0.1(4) 2_765 .
C16 C15 C16 C14 178.2(5) 2_765 .
O7 C14 C16 C17 0.6(8) . .
O8 C14 C16 C17 179.9(5) . .
O7 C14 C16 C15 -177.4(4) . .
O8 C14 C16 C15 1.9(7) . .
C15 C16 C17 C18 -0.2(7) . .
C14 C16 C17 C18 -178.2(4) . .
C16 C17 C18 C17 0.1(4) . 2_765
C23 N1 C19 C20 1.6(9) . .
Zn1 N1 C19 C20 178.5(5) . .
N1 C19 C20 C21 -2.8(10) . .
N1 C19 C20 C24 179.0(6) . .
C19 C20 C21 C22 1.8(11) . .
C24 C20 C21 C22 180.0(8) . .
C20 C21 C22 C23 0.1(13) . .
C19 N1 C23 C22 0.4(11) . .
Zn1 N1 C23 C22 -176.7(7) . .
C21 C22 C23 N1 -1.3(14) . .
C26 N2 C24 C20 -90.6(8) . .
C21 C20 C24 N2 7.2(10) . .
C19 C20 C24 N2 -174.7(6) . .
C29 N3 C25 C26 2.9(9) . .
Zn3 N3 C25 C26 178.2(4) 4_653 .
C24 N2 C26 C27 12.5(11) . .
C24 N2 C26 C25 -169.4(6) . .
N3 C25 C26 C27 -2.7(9) . .
N3 C25 C26 N2 179.0(6) . .
N2 C26 C27 C28 179.3(7) . .
C25 C26 C27 C28 1.1(11) . .
C26 C27 C28 C29 0.2(12) . .
C25 N3 C29 C28 -1.4(10) . .
Zn3 N3 C29 C28 -177.2(6) 4_653 .
C27 C28 C29 N3 -0.1(12) . .
C34 N4 C30 C31 -1.1(10) . .
Zn2 N4 C30 C31 176.1(5) . .
C35 N5 C31 C32 -161.8(9) . .
C35 N5 C31 C30 17.8(14) . .
N4 C30 C31 C32 2.9(10) . .
N4 C30 C31 N5 -176.8(7) . .
N5 C31 C32 C33 175.8(7) . .
C30 C31 C32 C33 -4.0(11) . .
C31 C32 C33 C34 3.3(11) . .
C30 N4 C34 C33 0.3(10) . .
Zn2 N4 C34 C33 -176.8(5) . .
C32 C33 C34 N4 -1.4(11) . .
C31 N5 C35 C37 159.5(8) . .
C40 N6 C36 C37 0.7(10) . .
Zn2 N6 C36 C37 174.3(5) 4_645 .
N6 C36 C37 C38 -1.3(11) . .
N6 C36 C37 C35 179.8(7) . .
N5 C35 C37 C36 80.7(10) . .
N5 C35 C37 C38 -98.1(10) . .
C36 C37 C38 C39 0.0(11) . .
C35 C37 C38 C39 178.9(7) . .
C37 C38 C39 C40 1.7(11) . .
C36 N6 C40 C39 1.1(11) . .
Zn2 N6 C40 C39 -172.3(6) 4_645 .
C38 C39 C40 N6 -2.3(12) . .
