#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:52:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179544 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/13/4501338.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_4501338
loop_
_publ_author_name
'Yang, Yan'
'Du, Peng'
'Ma, Jian-Fang'
'Kan, Wei-Qiu'
'Liu, Bo'
'Yang, Jin'
_publ_section_title
;
 A Series of Metal--Organic Frameworks Based on Different Salicylic
 Derivatives and 1,1′-(1,4-Butanediyl)bis(imidazole) Ligand:
 Syntheses, Structures, and Luminescent Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5540
_journal_paper_doi               10.1021/cg201118x
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C34 H34 N10 O10 Zn2, H2O'
_chemical_formula_sum            'C34 H36 N10 O11 Zn2'
_chemical_formula_weight         891.47
_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                90.00
_cell_angle_beta                 106.623(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5216(5)
_cell_length_b                   16.6325(5)
_cell_length_c                   18.2844(7)
_cell_measurement_reflns_used    7405
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1209
_cell_measurement_theta_min      2.7318
_cell_volume                     3648.9(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14196
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0299P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                4522
_reflns_number_total             6415
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg201118x_si_002.cif
_cod_data_source_block           Compound-11
_cod_database_code               4501338
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 1.41438(2) -0.111291(14) -0.211328(14) 0.02465(8) Uani 1 1 d .
Zn2 Zn 1.26992(2) 0.140916(14) -0.241154(14) 0.02424(8) Uani 1 1 d .
C1 C 1.21672(19) -0.15117(13) -0.15933(13) 0.0302(6) Uani 1 1 d .
H1 H 1.1847 -0.1808 -0.2033 0.036 Uiso 1 1 calc R
C2 C 1.2440(2) -0.09572(15) -0.04796(15) 0.0468(7) Uani 1 1 d .
H2 H 1.2356 -0.0801 -0.0011 0.056 Uiso 1 1 calc R
C3 C 1.3284(2) -0.07683(15) -0.07585(14) 0.0426(7) Uani 1 1 d .
H3 H 1.3889 -0.0447 -0.0515 0.051 Uiso 1 1 calc R
C4 C 1.0709(2) -0.18089(14) -0.09369(16) 0.0448(7) Uani 1 1 d .
H4A H 1.0900 -0.2137 -0.0479 0.054 Uiso 1 1 calc R
H4B H 1.0410 -0.2163 -0.1369 0.054 Uiso 1 1 calc R
C5 C 0.9819(2) -0.12146(14) -0.08910(16) 0.0440(7) Uani 1 1 d .
H5A H 0.9451 -0.1015 -0.1399 0.053 Uiso 1 1 calc R
H5B H 1.0168 -0.0761 -0.0580 0.053 Uiso 1 1 calc R
C6 C 0.8958(2) -0.15789(14) -0.05550(14) 0.0373(6) Uani 1 1 d .
H6A H 0.8501 -0.1956 -0.0916 0.045 Uiso 1 1 calc R
H6B H 0.9331 -0.1873 -0.0094 0.045 Uiso 1 1 calc R
C7 C 0.8225(2) -0.09411(15) -0.03687(15) 0.0471(7) Uani 1 1 d .
H7A H 0.8686 -0.0488 -0.0138 0.056 Uiso 1 1 calc R
H7B H 0.7705 -0.0755 -0.0840 0.056 Uiso 1 1 calc R
C8 C 0.6544(2) -0.15160(17) -0.00408(14) 0.0486(7) Uani 1 1 d .
H8 H 0.6078 -0.1609 -0.0530 0.058 Uiso 1 1 calc R
C9 C 0.6312(2) -0.16557(17) 0.06209(14) 0.0469(7) Uani 1 1 d .
H9 H 0.5645 -0.1866 0.0664 0.056 Uiso 1 1 calc R
C10 C 0.7958(2) -0.11835(14) 0.09145(13) 0.0355(6) Uani 1 1 d .
H10 H 0.8660 -0.1002 0.1190 0.043 Uiso 1 1 calc R
C11 C 1.2558(2) -0.07356(14) -0.36098(12) 0.0331(6) Uani 1 1 d .
H11 H 1.2212 -0.0348 -0.3390 0.040 Uiso 1 1 calc R
C12 C 1.3681(2) -0.16477(13) -0.37682(13) 0.0339(6) Uani 1 1 d .
H12 H 1.4270 -0.2011 -0.3670 0.041 Uiso 1 1 calc R
C13 C 1.2923(2) -0.15368(14) -0.44460(14) 0.0381(6) Uani 1 1 d .
H13 H 1.2890 -0.1806 -0.4898 0.046 Uiso 1 1 calc R
C14 C 1.1305(2) -0.05985(18) -0.49556(14) 0.0574(8) Uani 1 1 d .
H14A H 1.0950 -0.1019 -0.5310 0.069 Uiso 1 1 calc R
H14B H 1.1621 -0.0213 -0.5234 0.069 Uiso 1 1 calc R
C15 C 1.0451(2) -0.01917(16) -0.46769(13) 0.0448(7) Uani 1 1 d .
H15A H 1.0803 0.0220 -0.4312 0.054 Uiso 1 1 calc R
H15B H 1.0111 -0.0579 -0.4415 0.054 Uiso 1 1 calc R
C16 C 1.3536(2) 0.11548(13) -0.38418(12) 0.0323(6) Uani 1 1 d .
H16 H 1.4175 0.0932 -0.3511 0.039 Uiso 1 1 calc R
C17 C 1.2352(2) 0.15766(15) -0.48836(14) 0.0437(7) Uani 1 1 d .
H17 H 1.2004 0.1704 -0.5391 0.052 Uiso 1 1 calc R
C18 C 1.1952(2) 0.17097(15) -0.42805(14) 0.0420(6) Uani 1 1 d .
H18 H 1.1270 0.1948 -0.4308 0.050 Uiso 1 1 calc R
C19 C 1.4170(2) 0.09780(14) -0.50062(14) 0.0406(6) Uani 1 1 d .
H19A H 1.4835 0.1307 -0.4834 0.049 Uiso 1 1 calc R
H19B H 1.3849 0.1072 -0.5548 0.049 Uiso 1 1 calc R
C20 C 1.4487(2) 0.01020(14) -0.48766(14) 0.0380(6) Uani 1 1 d .
H20A H 1.3869 -0.0228 -0.5160 0.046 Uiso 1 1 calc R
H20B H 1.4629 -0.0023 -0.4339 0.046 Uiso 1 1 calc R
C21 C 1.55655(18) 0.11398(12) -0.18309(11) 0.0216(5) Uani 1 1 d .
C22 C 1.5121(2) 0.19430(12) -0.20025(11) 0.0238(5) Uani 1 1 d .
C23 C 1.5932(2) 0.25660(13) -0.19379(13) 0.0333(6) Uani 1 1 d .
H23 H 1.5679 0.3090 -0.2053 0.040 Uiso 1 1 calc R
C24 C 1.7044(2) 0.24353(13) -0.17187(13) 0.0330(6) Uani 1 1 d .
H24 H 1.7539 0.2859 -0.1689 0.040 Uiso 1 1 calc R
C25 C 1.74377(19) 0.16526(13) -0.15370(12) 0.0286(5) Uani 1 1 d .
C26 C 1.67048(19) 0.10249(12) -0.15963(12) 0.0256(5) Uani 1 1 d .
H26 H 1.6984 0.0508 -0.1475 0.031 Uiso 1 1 calc R
C27 C 1.48444(19) 0.04089(12) -0.19436(12) 0.0229(5) Uani 1 1 d .
C28 C 1.0365(2) 0.07231(12) -0.28271(12) 0.0250(5) Uani 1 1 d .
C29 C 0.98124(18) 0.14977(12) -0.29705(11) 0.0213(5) Uani 1 1 d .
C30 C 0.86666(19) 0.15337(13) -0.31487(11) 0.0255(5) Uani 1 1 d .
H30 H 0.8315 0.2030 -0.3257 0.031 Uiso 1 1 calc R
C31 C 0.80272(19) 0.08542(13) -0.31703(12) 0.0272(5) Uani 1 1 d .
C32 C 0.8529(2) 0.00983(13) -0.30164(13) 0.0343(6) Uani 1 1 d .
H32 H 0.8099 -0.0359 -0.3024 0.041 Uiso 1 1 calc R
C33 C 0.9653(2) 0.00417(13) -0.28562(13) 0.0334(6) Uani 1 1 d .
H33 H 0.9978 -0.0465 -0.2760 0.040 Uiso 1 1 calc R
C34 C 1.04348(19) 0.22678(12) -0.29158(11) 0.0217(5) Uani 1 1 d .
N1 N 1.31214(16) -0.11228(10) -0.14599(10) 0.0281(4) Uani 1 1 d .
N2 N 1.17205(17) -0.14260(11) -0.10180(11) 0.0347(5) Uani 1 1 d .
N3 N 0.75961(17) -0.12100(11) 0.01460(11) 0.0359(5) Uani 1 1 d .
N4 N 0.72061(16) -0.14431(11) 0.12263(10) 0.0317(5) Uani 1 1 d .
N5 N 1.34475(16) -0.11380(10) -0.32406(10) 0.0281(4) Uani 1 1 d .
N6 N 1.22104(17) -0.09552(11) -0.43466(10) 0.0359(5) Uani 1 1 d .
N7 N 1.27052(16) 0.14390(11) -0.36206(10) 0.0309(5) Uani 1 1 d .
N8 N 1.33670(17) 0.12193(11) -0.45992(11) 0.0329(5) Uani 1 1 d .
N9 N 1.86193(17) 0.15073(14) -0.12831(11) 0.0392(5) Uani 1 1 d .
N10 N 0.68383(17) 0.09269(13) -0.33414(11) 0.0358(5) Uani 1 1 d .
O1 O 1.38080(12) 0.04410(8) -0.22400(8) 0.0266(4) Uani 1 1 d .
O2 O 1.53224(12) -0.02724(8) -0.17538(9) 0.0301(4) Uani 1 1 d .
O3 O 1.40897(13) 0.21301(8) -0.22037(8) 0.0294(4) Uani 1 1 d .
O4 O 1.89666(15) 0.08223(11) -0.10948(11) 0.0575(5) Uani 1 1 d .
O5 O 1.92566(15) 0.20779(12) -0.12518(12) 0.0631(6) Uani 1 1 d .
O6 O 1.14764(12) 0.22973(8) -0.27057(8) 0.0265(4) Uani 1 1 d .
O7 O 0.98595(12) 0.29153(8) -0.30856(8) 0.0283(4) Uani 1 1 d .
O8 O 1.14128(13) 0.06040(8) -0.26736(9) 0.0297(4) Uani 1 1 d .
O9 O 0.63902(15) 0.15767(11) -0.35558(11) 0.0545(5) Uani 1 1 d .
O10 O 0.62921(14) 0.03299(11) -0.32706(10) 0.0491(5) Uani 1 1 d .
O1W O 1.8175(3) 0.37581(14) -0.25434(19) 0.1214(11) 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
N1 Zn1 N5 117.06(8) . .
N1 Zn1 O2 110.48(7) . .
N5 Zn1 O2 114.64(7) . .
N1 Zn1 O7 110.99(7) . 2_744
N5 Zn1 O7 103.60(7) . 2_744
O2 Zn1 O7 98.09(6) . 2_744
O8 Zn2 O3 173.53(6) . .
O8 Zn2 O6 86.12(6) . .
O3 Zn2 O6 98.91(6) . .
O8 Zn2 O1 88.60(6) . .
O3 Zn2 O1 86.02(6) . .
O6 Zn2 O1 172.73(6) . .
O8 Zn2 N4 93.81(7) . 3_755
O3 Zn2 N4 89.93(7) . 3_755
O6 Zn2 N4 93.81(6) . 3_755
O1 Zn2 N4 91.52(6) . 3_755
O8 Zn2 N7 90.47(6) . .
O3 Zn2 N7 85.81(6) . .
O6 Zn2 N7 86.48(6) . .
O1 Zn2 N7 88.58(6) . .
N4 Zn2 N7 175.72(7) 3_755 .
N1 C1 N2 111.4(2) . .
N1 C1 H1 124.3 . .
N2 C1 H1 124.3 . .
C3 C2 N2 106.8(2) . .
C3 C2 H2 126.6 . .
N2 C2 H2 126.6 . .
C2 C3 N1 109.5(2) . .
C2 C3 H3 125.3 . .
N1 C3 H3 125.3 . .
N2 C4 C5 113.2(2) . .
N2 C4 H4A 108.9 . .
C5 C4 H4A 108.9 . .
N2 C4 H4B 108.9 . .
C5 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
C4 C5 C6 112.6(2) . .
C4 C5 H5A 109.1 . .
C6 C5 H5A 109.1 . .
C4 C5 H5B 109.1 . .
C6 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
C7 C6 C5 111.2(2) . .
C7 C6 H6A 109.4 . .
C5 C6 H6A 109.4 . .
C7 C6 H6B 109.4 . .
C5 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
N3 C7 C6 114.0(2) . .
N3 C7 H7A 108.8 . .
C6 C7 H7A 108.8 . .
N3 C7 H7B 108.8 . .
C6 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
C9 C8 N3 106.3(2) . .
C9 C8 H8 126.8 . .
N3 C8 H8 126.8 . .
C8 C9 N4 110.2(2) . .
C8 C9 H9 124.9 . .
N4 C9 H9 124.9 . .
N4 C10 N3 112.0(2) . .
N4 C10 H10 124.0 . .
N3 C10 H10 124.0 . .
N5 C11 N6 111.2(2) . .
N5 C11 H11 124.4 . .
N6 C11 H11 124.4 . .
C13 C12 N5 109.1(2) . .
C13 C12 H12 125.5 . .
N5 C12 H12 125.5 . .
C12 C13 N6 107.0(2) . .
C12 C13 H13 126.5 . .
N6 C13 H13 126.5 . .
N6 C14 C15 113.7(2) . .
N6 C14 H14A 108.8 . .
C15 C14 H14A 108.8 . .
N6 C14 H14B 108.8 . .
C15 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
C14 C15 C15 112.0(3) . 3_754
C14 C15 H15A 109.2 . .
C15 C15 H15A 109.2 3_754 .
C14 C15 H15B 109.2 . .
C15 C15 H15B 109.2 3_754 .
H15A C15 H15B 107.9 . .
N7 C16 N8 112.6(2) . .
N7 C16 H16 123.7 . .
N8 C16 H16 123.7 . .
C18 C17 N8 106.4(2) . .
C18 C17 H17 126.8 . .
N8 C17 H17 126.8 . .
C17 C18 N7 109.8(2) . .
C17 C18 H18 125.1 . .
N7 C18 H18 125.1 . .
N8 C19 C20 111.82(19) . .
N8 C19 H19A 109.3 . .
C20 C19 H19A 109.3 . .
N8 C19 H19B 109.3 . .
C20 C19 H19B 109.3 . .
H19A C19 H19B 107.9 . .
C19 C20 C20 112.1(2) . 3_854
C19 C20 H20A 109.2 . .
C20 C20 H20A 109.2 3_854 .
C19 C20 H20B 109.2 . .
C20 C20 H20B 109.2 3_854 .
H20A C20 H20B 107.9 . .
C26 C21 C22 119.65(19) . .
C26 C21 C27 117.42(18) . .
C22 C21 C27 122.81(19) . .
O3 C22 C23 118.85(19) . .
O3 C22 C21 125.65(19) . .
C23 C22 C21 115.5(2) . .
C24 C23 C22 123.7(2) . .
C24 C23 H23 118.2 . .
C22 C23 H23 118.2 . .
C23 C24 C25 118.9(2) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C26 C25 C24 120.4(2) . .
C26 C25 N9 120.0(2) . .
C24 C25 N9 119.6(2) . .
C25 C26 C21 121.8(2) . .
C25 C26 H26 119.1 . .
C21 C26 H26 119.1 . .
O1 C27 O2 119.93(19) . .
O1 C27 C21 122.29(18) . .
O2 C27 C21 117.72(19) . .
O8 C28 C33 118.3(2) . .
O8 C28 C29 125.81(19) . .
C33 C28 C29 115.8(2) . .
C30 C29 C28 119.46(19) . .
C30 C29 C34 117.92(19) . .
C28 C29 C34 122.61(19) . .
C29 C30 C31 121.8(2) . .
C29 C30 H30 119.1 . .
C31 C30 H30 119.1 . .
C30 C31 C32 120.5(2) . .
C30 C31 N10 119.6(2) . .
C32 C31 N10 119.9(2) . .
C33 C32 C31 119.0(2) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
C32 C33 C28 123.3(2) . .
C32 C33 H33 118.4 . .
C28 C33 H33 118.4 . .
O6 C34 O7 120.35(19) . .
O6 C34 C29 122.31(18) . .
O7 C34 C29 117.3(2) . .
C1 N1 C3 105.6(2) . .
C1 N1 Zn1 126.79(15) . .
C3 N1 Zn1 127.55(17) . .
C1 N2 C2 106.8(2) . .
C1 N2 C4 127.2(2) . .
C2 N2 C4 125.8(2) . .
C10 N3 C8 106.6(2) . .
C10 N3 C7 125.4(2) . .
C8 N3 C7 127.9(2) . .
C10 N4 C9 104.8(2) . .
C10 N4 Zn2 126.61(16) . 3_755
C9 N4 Zn2 128.23(17) . 3_755
C11 N5 C12 105.87(18) . .
C11 N5 Zn1 125.29(15) . .
C12 N5 Zn1 128.23(15) . .
C11 N6 C13 106.87(19) . .
C11 N6 C14 127.6(2) . .
C13 N6 C14 125.4(2) . .
C16 N7 C18 104.7(2) . .
C16 N7 Zn2 122.07(15) . .
C18 N7 Zn2 133.23(17) . .
C16 N8 C17 106.4(2) . .
C16 N8 C19 124.9(2) . .
C17 N8 C19 128.6(2) . .
O5 N9 O4 121.8(2) . .
O5 N9 C25 118.6(2) . .
O4 N9 C25 119.6(2) . .
O9 N10 O10 121.7(2) . .
O9 N10 C31 119.58(19) . .
O10 N10 C31 118.7(2) . .
C27 O1 Zn2 131.09(13) . .
C27 O2 Zn1 106.56(13) . .
C22 O3 Zn2 130.09(13) . .
C34 O6 Zn2 132.53(13) . .
C34 O7 Zn1 110.76(13) . 2_754
C28 O8 Zn2 129.91(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.9853(18) .
Zn1 N5 1.9955(18) .
Zn1 O2 2.0024(14) .
Zn1 O7 2.0106(14) 2_744
Zn2 O8 2.0436(15) .
Zn2 O3 2.0579(15) .
Zn2 O6 2.0844(14) .
Zn2 O1 2.0904(14) .
Zn2 N4 2.1369(18) 3_755
Zn2 N7 2.2134(18) .
C1 N1 1.319(3) .
C1 N2 1.333(3) .
C1 H1 0.9300 .
C2 C3 1.336(3) .
C2 N2 1.372(3) .
C2 H2 0.9300 .
C3 N1 1.373(3) .
C3 H3 0.9300 .
C4 N2 1.463(3) .
C4 C5 1.509(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.513(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.504(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N3 1.459(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.343(3) .
C8 N3 1.362(3) .
C8 H8 0.9300 .
C9 N4 1.376(3) .
C9 H9 0.9300 .
C10 N4 1.306(3) .
C10 N3 1.348(3) .
C10 H10 0.9300 .
C11 N5 1.309(3) .
C11 N6 1.343(3) .
C11 H11 0.9300 .
C12 C13 1.341(3) .
C12 N5 1.377(3) .
C12 H12 0.9300 .
C13 N6 1.363(3) .
C13 H13 0.9300 .
C14 N6 1.468(3) .
C14 C15 1.474(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C15 1.521(4) 3_754
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N7 1.308(3) .
C16 N8 1.344(3) .
C16 H16 0.9300 .
C17 C18 1.354(3) .
C17 N8 1.364(3) .
C17 H17 0.9300 .
C18 N7 1.378(3) .
C18 H18 0.9300 .
C19 N8 1.468(3) .
C19 C20 1.511(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C20 1.516(5) 3_854
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C26 1.380(3) .
C21 C22 1.447(3) .
C21 C27 1.493(3) .
C22 O3 1.276(2) .
C22 C23 1.432(3) .
C23 C24 1.352(3) .
C23 H23 0.9300 .
C24 C25 1.398(3) .
C24 H24 0.9300 .
C25 C26 1.374(3) .
C25 N9 1.439(3) .
C26 H26 0.9300 .
C27 O1 1.256(2) .
C27 O2 1.282(2) .
C28 O8 1.276(3) .
C28 C33 1.433(3) .
C28 C29 1.450(3) .
C29 C30 1.379(3) .
C29 C34 1.488(3) .
C30 C31 1.379(3) .
C30 H30 0.9300 .
C31 C32 1.398(3) .
C31 N10 1.436(3) .
C32 C33 1.356(3) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 O6 1.251(2) .
C34 O7 1.283(2) .
N4 Zn2 2.1369(18) 3_755
N9 O5 1.231(2) .
N9 O4 1.233(2) .
N10 O9 1.229(2) .
N10 O10 1.233(2) .
O7 Zn1 2.0106(14) 2_754
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
N2 C2 C3 N1 -1.1(3) . .
N2 C4 C5 C6 -161.2(2) . .
C4 C5 C6 C7 168.4(2) . .
C5 C6 C7 N3 -163.5(2) . .
N3 C8 C9 N4 -0.1(3) . .
N5 C12 C13 N6 0.1(3) . .
N6 C14 C15 C15 178.2(3) . 3_754
N8 C17 C18 N7 0.0(3) . .
N8 C19 C20 C20 -165.7(2) . 3_854
C26 C21 C22 O3 -178.0(2) . .
C27 C21 C22 O3 6.1(3) . .
C26 C21 C22 C23 2.2(3) . .
C27 C21 C22 C23 -173.68(19) . .
O3 C22 C23 C24 179.0(2) . .
C21 C22 C23 C24 -1.2(3) . .
C22 C23 C24 C25 -0.6(4) . .
C23 C24 C25 C26 1.4(3) . .
C23 C24 C25 N9 -178.3(2) . .
C24 C25 C26 C21 -0.3(3) . .
N9 C25 C26 C21 179.4(2) . .
C22 C21 C26 C25 -1.6(3) . .
C27 C21 C26 C25 174.6(2) . .
C26 C21 C27 O1 -171.5(2) . .
C22 C21 C27 O1 4.5(3) . .
C26 C21 C27 O2 5.8(3) . .
C22 C21 C27 O2 -178.15(18) . .
O8 C28 C29 C30 178.4(2) . .
C33 C28 C29 C30 -2.3(3) . .
O8 C28 C29 C34 -3.1(3) . .
C33 C28 C29 C34 176.24(19) . .
C28 C29 C30 C31 2.2(3) . .
C34 C29 C30 C31 -176.39(19) . .
C29 C30 C31 C32 -0.6(3) . .
C29 C30 C31 N10 178.52(19) . .
C30 C31 C32 C33 -0.9(3) . .
N10 C31 C32 C33 180.0(2) . .
C31 C32 C33 C28 0.7(4) . .
O8 C28 C33 C32 -179.8(2) . .
C29 C28 C33 C32 0.8(3) . .
C30 C29 C34 O6 174.91(19) . .
C28 C29 C34 O6 -3.6(3) . .
C30 C29 C34 O7 -4.3(3) . .
C28 C29 C34 O7 177.17(18) . .
N2 C1 N1 C3 -0.2(3) . .
N2 C1 N1 Zn1 176.45(14) . .
C2 C3 N1 C1 0.8(3) . .
C2 C3 N1 Zn1 -175.79(17) . .
N5 Zn1 N1 C1 35.7(2) . .
O2 Zn1 N1 C1 169.41(17) . .
O7 Zn1 N1 C1 -82.87(19) 2_744 .
N5 Zn1 N1 C3 -148.35(19) . .
O2 Zn1 N1 C3 -14.7(2) . .
O7 Zn1 N1 C3 93.03(19) 2_744 .
N1 C1 N2 C2 -0.5(3) . .
N1 C1 N2 C4 -175.7(2) . .
C3 C2 N2 C1 1.0(3) . .
C3 C2 N2 C4 176.3(2) . .
C5 C4 N2 C1 -119.3(3) . .
C5 C4 N2 C2 66.3(3) . .
N4 C10 N3 C8 -0.6(3) . .
N4 C10 N3 C7 178.2(2) . .
C9 C8 N3 C10 0.4(3) . .
C9 C8 N3 C7 -178.4(2) . .
C6 C7 N3 C10 88.4(3) . .
C6 C7 N3 C8 -93.1(3) . .
N3 C10 N4 C9 0.6(3) . .
N3 C10 N4 Zn2 -173.15(14) . 3_755
C8 C9 N4 C10 -0.3(3) . .
C8 C9 N4 Zn2 173.29(18) . 3_755
N6 C11 N5 C12 -0.3(3) . .
N6 C11 N5 Zn1 -172.00(15) . .
C13 C12 N5 C11 0.1(3) . .
C13 C12 N5 Zn1 171.48(17) . .
N1 Zn1 N5 C11 41.0(2) . .
O2 Zn1 N5 C11 -90.8(2) . .
O7 Zn1 N5 C11 163.56(18) 2_744 .
N1 Zn1 N5 C12 -128.74(19) . .
O2 Zn1 N5 C12 99.46(19) . .
O7 Zn1 N5 C12 -6.2(2) 2_744 .
N5 C11 N6 C13 0.4(3) . .
N5 C11 N6 C14 -174.5(2) . .
C12 C13 N6 C11 -0.3(3) . .
C12 C13 N6 C14 174.7(2) . .
C15 C14 N6 C11 -24.9(4) . .
C15 C14 N6 C13 161.1(3) . .
N8 C16 N7 C18 -0.4(3) . .
N8 C16 N7 Zn2 178.99(14) . .
C17 C18 N7 C16 0.2(3) . .
C17 C18 N7 Zn2 -179.03(17) . .
O8 Zn2 N7 C16 -112.91(18) . .
O3 Zn2 N7 C16 61.79(18) . .
O6 Zn2 N7 C16 161.01(18) . .
O1 Zn2 N7 C16 -24.33(18) . .
N4 Zn2 N7 C16 67.0(10) 3_755 .
O8 Zn2 N7 C18 66.3(2) . .
O3 Zn2 N7 C18 -119.0(2) . .
O6 Zn2 N7 C18 -19.8(2) . .
O1 Zn2 N7 C18 154.8(2) . .
N4 Zn2 N7 C18 -113.8(9) 3_755 .
N7 C16 N8 C17 0.4(3) . .
N7 C16 N8 C19 177.7(2) . .
C18 C17 N8 C16 -0.2(3) . .
C18 C17 N8 C19 -177.4(2) . .
C20 C19 N8 C16 57.6(3) . .
C20 C19 N8 C17 -125.6(3) . .
C26 C25 N9 O5 178.4(2) . .
C24 C25 N9 O5 -1.9(3) . .
C26 C25 N9 O4 -2.5(3) . .
C24 C25 N9 O4 177.2(2) . .
C30 C31 N10 O9 8.7(3) . .
C32 C31 N10 O9 -172.2(2) . .
C30 C31 N10 O10 -171.6(2) . .
C32 C31 N10 O10 7.5(3) . .
O2 C27 O1 Zn2 165.40(13) . .
C21 C27 O1 Zn2 -17.4(3) . .
O8 Zn2 O1 C27 -168.02(19) . .
O3 Zn2 O1 C27 15.58(18) . .
O6 Zn2 O1 C27 148.6(4) . .
N4 Zn2 O1 C27 -74.25(19) 3_755 .
N7 Zn2 O1 C27 101.48(19) . .
O1 C27 O2 Zn1 5.0(2) . .
C21 C27 O2 Zn1 -172.40(14) . .
N1 Zn1 O2 C27 -73.10(14) . .
N5 Zn1 O2 C27 61.78(15) . .
O7 Zn1 O2 C27 170.84(13) 2_744 .
C23 C22 O3 Zn2 176.39(15) . .
C21 C22 O3 Zn2 -3.4(3) . .
O8 Zn2 O3 C22 -38.6(6) . .
O6 Zn2 O3 C22 -179.39(18) . .
O1 Zn2 O3 C22 -4.76(18) . .
N4 Zn2 O3 C22 86.76(18) 3_755 .
N7 Zn2 O3 C22 -93.63(18) . .
O7 C34 O6 Zn2 -178.14(13) . .
C29 C34 O6 Zn2 2.7(3) . .
O8 Zn2 O6 C34 2.15(18) . .
O3 Zn2 O6 C34 178.06(18) . .
O1 Zn2 O6 C34 45.6(6) . .
N4 Zn2 O6 C34 -91.41(19) 3_755 .
N7 Zn2 O6 C34 92.86(19) . .
O6 C34 O7 Zn1 -4.1(2) . 2_754
C29 C34 O7 Zn1 175.09(14) . 2_754
C33 C28 O8 Zn2 -168.85(15) . .
C29 C28 O8 Zn2 10.5(3) . .
O3 Zn2 O8 C28 -150.0(5) . .
O6 Zn2 O8 C28 -8.70(18) . .
O1 Zn2 O8 C28 176.30(18) . .
N4 Zn2 O8 C28 84.87(18) 3_755 .
N7 Zn2 O8 C28 -95.13(18) . .
