# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global1

_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Quanguo Zhai'

_publ_contact_author_address     
# Name and address of author for correspondence
;
Quanguo Zhai
Key Laboratory of Macromolecular Science of Shaanxi Province,
School of Chemistry and Materials Science, Shaanxi Normal University,
Xi'an, Shaanxi, 710062, P. R. China.
;
_publ_contact_author_phone       +86-29-85307765
_publ_contact_author_fax         +86-29-85307774
_publ_contact_author_email       zhaiqg@snnu.edu.cn

_publ_section_title              
;
Synthesis, crystal structures and photoluminescence of 3D metal-organic
frameworks with 2-Propyl-1H-imidazole-4,5-dicarboxy acid as ligands
;

loop_
_publ_author_name
_publ_author_address
'Quanguo Zhai' .
'Shu-Ni Li' .
'Yucheng Jiang' .
'Mancheng Hu'
; Key Laboratory of Macromolecular Science of Shaanxi Province,
School of Chemistry and Materials Science, Shaanxi Normal University,
Xi'an, Shaanxi, 710062, P. R. China.
;

data_zqg01
_database_code_depnum_ccdc_archive 'CCDC 750398'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H60 N12 O35 Zn11'
_chemical_formula_sum            'C48 H60 N12 O35 Zn11'
_chemical_formula_weight         2084.15

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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P-3c1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   14.3470(18)
_cell_length_b                   14.3470(18)
_cell_length_c                   20.408(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3637.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2107
_cell_measurement_theta_min      2.583
_cell_measurement_theta_max      23.454

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2084
_exptl_absorpt_coefficient_mu    3.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4872
_exptl_absorpt_correction_T_max  0.6104
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14004
_diffrn_reflns_av_R_equivalents  0.1731
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2152
_reflns_number_gt                1408
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1035P)^2^+5.8697P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2152
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1920
_refine_ls_wR_factor_gt          0.1703
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.27918(8) 0.77367(8) 1.00580(5) 0.0224(4) Uani 1 1 d . . .
Zn2 Zn 0.0000 0.63749(12) 1.2500 0.0307(5) Uani 1 2 d S . .
Zn3 Zn 0.3333 0.6667 0.83588(9) 0.0264(5) Uani 1 3 d S . .
N1 N 0.1152(6) 0.6891(6) 1.0126(4) 0.0235(17) Uani 1 1 d . . .
N2 N 0.3544(6) 0.9352(6) 0.9922(4) 0.0244(17) Uani 1 1 d . . .
O1 O 0.3316(5) 0.7875(5) 0.9010(3) 0.0240(14) Uani 1 1 d . . .
O2 O 0.0972(5) 0.6238(7) 1.3167(3) 0.0397(19) Uani 1 1 d . . .
O3 O 0.2606(5) 0.7602(5) 1.1122(3) 0.0281(15) Uani 1 1 d . . .
O4 O 0.1344(5) 0.6748(6) 1.1900(3) 0.0392(19) Uani 1 1 d . . .
O5 O 0.3333 0.6667 1.0209(5) 0.023(2) Uani 1 3 d S . .
O6 O 0.013(3) 0.7980(19) 1.2397(17) 0.027(5) Uani 0.50 1 d P . .
H6A H -0.0372 0.7993 1.2616 0.041 Uiso 0.50 1 d PR . .
H6B H 0.0734 0.8455 1.2544 0.041 Uiso 0.50 1 d PR . .
O7 O 0.2208(6) 0.6831(6) 0.7746(3) 0.0401(18) Uani 1 1 d . . .
H7D H 0.1938 0.6314 0.7473 0.048 Uiso 1 1 d R . .
H7E H 0.2541 0.7415 0.7530 0.048 Uiso 1 1 d R . .
C1 C 0.1175(7) 0.6390(8) 1.3769(4) 0.025(2) Uani 1 1 d . . .
C2 C 0.1606(7) 0.6974(7) 1.1306(5) 0.025(2) Uani 1 1 d . . .
C3 C 0.0264(7) 0.6439(7) 0.9729(4) 0.023(2) Uani 1 1 d . A .
C4 C 0.3783(7) 0.9663(7) 0.9268(4) 0.0202(19) Uani 1 1 d . . .
C5 C 0.0797(8) 0.6578(7) 1.0767(4) 0.024(2) Uani 1 1 d . . .
C6 C 0.0300(8) 0.6669(9) 0.9008(5) 0.035(2) Uani 1 1 d . . .
H6D H -0.0172 0.6005 0.8779 0.042 Uiso 0.65(4) 1 calc PR A 1
H6E H 0.1026 0.6931 0.8849 0.042 Uiso 0.65(4) 1 calc PR A 1
H6'A H -0.0399 0.6187 0.8819 0.042 Uiso 0.35(4) 1 d PR A 2
H6'B H 0.0820 0.6521 0.8800 0.042 Uiso 0.35(4) 1 d PR A 2
C7 C -0.005(2) 0.752(2) 0.8848(11) 0.044(6) Uani 0.65(4) 1 d P A 1
H7A H -0.0016 0.7622 0.8377 0.052 Uiso 0.65(4) 1 calc PR A 1
H7B H -0.0788 0.7233 0.8984 0.052 Uiso 0.65(4) 1 calc PR A 1
C8 C 0.065(2) 0.8623(19) 0.9179(12) 0.064(9) Uani 0.65(4) 1 d P A 1
H8A H 0.0695 0.8523 0.9641 0.096 Uiso 0.65(4) 1 calc PR A 1
H8B H 0.0336 0.9066 0.9108 0.096 Uiso 0.65(4) 1 calc PR A 1
H8C H 0.1364 0.8967 0.8994 0.096 Uiso 0.65(4) 1 calc PR A 1
C7' C 0.061(4) 0.785(3) 0.8855(19) 0.042(11) Uani 0.35(4) 1 d P A 2
H7'1 H 0.0585 0.7943 0.8387 0.051 Uiso 0.35(4) 1 calc PR A 2
H7'2 H 0.1343 0.8334 0.9004 0.051 Uiso 0.35(4) 1 calc PR A 2
C8' C -0.022(4) 0.813(4) 0.923(2) 0.064(16) Uani 0.35(4) 1 d P A 2
H8'1 H -0.0892 0.7793 0.8998 0.096 Uiso 0.35(4) 1 calc PR A 2
H8'2 H 0.0076 0.8892 0.9235 0.096 Uiso 0.35(4) 1 calc PR A 2
H8'3 H -0.0326 0.7858 0.9668 0.096 Uiso 0.35(4) 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0176(6) 0.0184(6) 0.0306(6) 0.0042(4) 0.0031(4) 0.0085(5)
Zn2 0.0227(9) 0.0366(8) 0.0283(9) -0.0005(3) -0.0009(7) 0.0113(4)
Zn3 0.0256(7) 0.0256(7) 0.0281(11) 0.000 0.000 0.0128(3)
N1 0.022(4) 0.026(4) 0.027(4) 0.007(3) 0.002(3) 0.016(4)
N2 0.024(4) 0.022(4) 0.023(4) -0.004(3) 0.000(3) 0.009(4)
O1 0.033(4) 0.018(3) 0.025(3) 0.001(3) 0.002(3) 0.015(3)
O2 0.024(4) 0.067(5) 0.028(4) 0.003(4) 0.003(3) 0.024(4)
O3 0.021(4) 0.035(4) 0.023(3) -0.002(3) 0.004(3) 0.011(3)
O4 0.021(4) 0.059(5) 0.023(4) 0.004(3) 0.000(3) 0.009(4)
O5 0.020(4) 0.020(4) 0.029(6) 0.000 0.000 0.0102(18)
O6 0.037(18) 0.016(7) 0.03(2) 0.018(8) 0.020(11) 0.018(9)
O7 0.040(4) 0.037(4) 0.038(4) 0.009(3) -0.002(3) 0.015(4)
C1 0.026(5) 0.036(6) 0.016(5) 0.003(4) 0.000(4) 0.018(5)
C2 0.021(5) 0.025(5) 0.030(5) -0.002(4) 0.001(4) 0.013(4)
C3 0.024(5) 0.019(5) 0.029(5) 0.001(4) 0.001(4) 0.013(4)
C4 0.018(5) 0.017(5) 0.024(5) -0.002(4) -0.004(4) 0.008(4)
C5 0.029(5) 0.023(5) 0.022(5) 0.001(4) 0.001(4) 0.014(4)
C6 0.029(6) 0.043(6) 0.032(6) 0.010(5) 0.000(5) 0.017(5)
C7 0.042(15) 0.037(13) 0.045(12) 0.011(10) -0.010(11) 0.014(12)
C8 0.06(2) 0.043(15) 0.086(18) 0.020(12) -0.002(13) 0.022(14)
C7' 0.04(3) 0.04(2) 0.04(2) 0.008(17) 0.000(19) 0.01(2)
C8' 0.06(4) 0.04(3) 0.09(3) 0.02(2) 0.00(2) 0.02(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.027(8) . ?
Zn1 N1 2.043(8) . ?
Zn1 O5 2.0612(19) . ?
Zn1 O3 2.184(6) . ?
Zn1 O1 2.243(6) . ?
Zn2 O2 2.026(7) 6_557 ?
Zn2 O2 2.026(7) . ?
Zn2 O4 2.115(7) . ?
Zn2 O4 2.115(7) 6_557 ?
Zn2 O6 2.228(11) . ?
Zn2 O6 2.228(11) 6_557 ?
Zn3 O7 2.147(7) . ?
Zn3 O7 2.147(7) 3_565 ?
Zn3 O7 2.147(7) 2_665 ?
Zn3 O1 2.194(6) . ?
Zn3 O1 2.194(6) 2_665 ?
Zn3 O1 2.194(6) 3_565 ?
N1 C3 1.369(12) . ?
N1 C5 1.396(11) . ?
N2 C3 1.362(11) 9_667 ?
N2 C4 1.393(11) . ?
O1 C1 1.305(11) 10_665 ?
O2 C1 1.257(11) . ?
O3 C2 1.311(11) . ?
O4 C2 1.264(11) . ?
O5 Zn1 2.0612(19) 2_665 ?
O5 Zn1 2.0612(19) 3_565 ?
O6 O6 0.52(4) 6_557 ?
O6 H6A 0.8502 . ?
O6 H6B 0.8500 . ?
O7 H7D 0.8501 . ?
O7 H7E 0.8500 . ?
C1 O1 1.305(11) 10_666 ?
C1 C4 1.500(12) 10_666 ?
C2 C5 1.489(13) . ?
C3 N2 1.362(11) 8_457 ?
C3 C6 1.502(13) . ?
C4 C5 1.423(13) 9_667 ?
C4 C1 1.500(12) 10_665 ?
C5 C4 1.423(13) 8_457 ?
C6 C7' 1.55(4) . ?
C6 C7 1.56(2) . ?
C6 H6D 0.9700 . ?
C6 H6E 0.9700 . ?
C6 H6'A 0.9700 . ?
C6 H6'B 0.9700 . ?
C7 C8 1.55(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7' C8' 1.62(8) . ?
C7' H7'1 0.9700 . ?
C7' H7'2 0.9700 . ?
C8' H8'1 0.9600 . ?
C8' H8'2 0.9600 . ?
C8' H8'3 0.9600 . ?

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
_geom_angle_publ_flag
N2 Zn1 N1 119.0(3) . . ?
N2 Zn1 O5 133.5(2) . . ?
N1 Zn1 O5 107.4(2) . . ?
N2 Zn1 O3 102.1(3) . . ?
N1 Zn1 O3 80.1(3) . . ?
O5 Zn1 O3 81.9(3) . . ?
N2 Zn1 O1 78.7(3) . . ?
N1 Zn1 O1 110.6(3) . . ?
O5 Zn1 O1 88.5(3) . . ?
O3 Zn1 O1 167.5(2) . . ?
O2 Zn2 O2 127.7(5) 6_557 . ?
O2 Zn2 O4 89.6(3) 6_557 . ?
O2 Zn2 O4 80.1(3) . . ?
O2 Zn2 O4 80.1(3) 6_557 6_557 ?
O2 Zn2 O4 89.6(3) . 6_557 ?
O4 Zn2 O4 156.6(5) . 6_557 ?
O2 Zn2 O6 114.6(13) 6_557 . ?
O2 Zn2 O6 117.3(14) . . ?
O4 Zn2 O6 95.3(6) . . ?
O4 Zn2 O6 108.1(6) 6_557 . ?
O2 Zn2 O6 117.3(13) 6_557 6_557 ?
O2 Zn2 O6 114.6(13) . 6_557 ?
O4 Zn2 O6 108.1(6) . 6_557 ?
O4 Zn2 O6 95.3(6) 6_557 6_557 ?
O6 Zn2 O6 13.5(9) . 6_557 ?
O7 Zn3 O7 89.4(3) . 3_565 ?
O7 Zn3 O7 89.4(3) . 2_665 ?
O7 Zn3 O7 89.4(3) 3_565 2_665 ?
O7 Zn3 O1 87.7(3) . . ?
O7 Zn3 O1 96.0(3) 3_565 . ?
O7 Zn3 O1 173.8(3) 2_665 . ?
O7 Zn3 O1 96.0(3) . 2_665 ?
O7 Zn3 O1 173.8(3) 3_565 2_665 ?
O7 Zn3 O1 87.7(3) 2_665 2_665 ?
O1 Zn3 O1 87.1(2) . 2_665 ?
O7 Zn3 O1 173.8(3) . 3_565 ?
O7 Zn3 O1 87.7(3) 3_565 3_565 ?
O7 Zn3 O1 96.0(2) 2_665 3_565 ?
O1 Zn3 O1 87.1(2) . 3_565 ?
O1 Zn3 O1 87.1(2) 2_665 3_565 ?
C3 N1 C5 107.4(8) . . ?
C3 N1 Zn1 139.9(6) . . ?
C5 N1 Zn1 112.4(6) . . ?
C3 N2 C4 106.6(7) 9_667 . ?
C3 N2 Zn1 139.3(6) 9_667 . ?
C4 N2 Zn1 113.8(6) . . ?
C1 O1 Zn3 118.1(5) 10_665 . ?
C1 O1 Zn1 111.8(5) 10_665 . ?
Zn3 O1 Zn1 130.0(3) . . ?
C1 O2 Zn2 138.7(6) . . ?
C2 O3 Zn1 112.8(6) . . ?
C2 O4 Zn2 137.5(6) . . ?
Zn1 O5 Zn1 117.81(14) . 2_665 ?
Zn1 O5 Zn1 117.81(14) . 3_565 ?
Zn1 O5 Zn1 117.81(14) 2_665 3_565 ?
O6 O6 Zn2 83.3(5) 6_557 . ?
O6 O6 H6A 31.2 6_557 . ?
Zn2 O6 H6A 109.8 . . ?
O6 O6 H6B 104.3 6_557 . ?
Zn2 O6 H6B 108.4 . . ?
H6A O6 H6B 109.5 . . ?
Zn3 O7 H7D 108.9 . . ?
Zn3 O7 H7E 109.1 . . ?
H7D O7 H7E 107.9 . . ?
O2 C1 O1 122.6(8) . 10_666 ?
O2 C1 C4 122.6(8) . 10_666 ?
O1 C1 C4 114.7(7) 10_666 10_666 ?
O4 C2 O3 122.3(9) . . ?
O4 C2 C5 122.4(9) . . ?
O3 C2 C5 115.4(8) . . ?
N2 C3 N1 111.2(8) 8_457 . ?
N2 C3 C6 125.1(8) 8_457 . ?
N1 C3 C6 123.6(8) . . ?
N2 C4 C5 108.2(7) . 9_667 ?
N2 C4 C1 118.5(8) . 10_665 ?
C5 C4 C1 133.1(8) 9_667 10_665 ?
N1 C5 C4 106.4(8) . 8_457 ?
N1 C5 C2 118.7(8) . . ?
C4 C5 C2 134.8(8) 8_457 . ?
C3 C6 C7' 113.4(17) . . ?
C3 C6 C7 112.8(11) . . ?
C7' C6 C7 30.5(15) . . ?
C3 C6 H6D 109.0 . . ?
C7' C6 H6D 130.9 . . ?
C7 C6 H6D 109.0 . . ?
C3 C6 H6E 109.0 . . ?
C7' C6 H6E 80.8 . . ?
C7 C6 H6E 109.0 . . ?
H6D C6 H6E 107.8 . . ?
C3 C6 H6'A 108.9 . . ?
C7' C6 H6'A 109.3 . . ?
C7 C6 H6'A 81.6 . . ?
H6D C6 H6'A 30.8 . . ?
H6E C6 H6'A 132.0 . . ?
C3 C6 H6'B 109.0 . . ?
C7' C6 H6'B 108.4 . . ?
C7 C6 H6'B 131.2 . . ?
H6D C6 H6'B 79.0 . . ?
H6E C6 H6'B 31.0 . . ?
H6'A C6 H6'B 107.6 . . ?
C8 C7 C6 114(2) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C6 C7' C8' 109(4) . . ?
C6 C7' H7'1 109.9 . . ?
C8' C7' H7'1 109.9 . . ?
C6 C7' H7'2 109.9 . . ?
C8' C7' H7'2 109.9 . . ?
H7'1 C7' H7'2 108.3 . . ?
C7' C8' H8'1 109.5 . . ?
C7' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C7' C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 N1 C3 82.6(10) . . . . ?
O5 Zn1 N1 C3 -100.8(10) . . . . ?
O3 Zn1 N1 C3 -179.0(10) . . . . ?
O1 Zn1 N1 C3 -5.7(10) . . . . ?
N2 Zn1 N1 C5 -105.2(6) . . . . ?
O5 Zn1 N1 C5 71.4(7) . . . . ?
O3 Zn1 N1 C5 -6.8(6) . . . . ?
O1 Zn1 N1 C5 166.5(5) . . . . ?
N1 Zn1 N2 C3 76.5(10) . . . 9_667 ?
O5 Zn1 N2 C3 -99.0(10) . . . 9_667 ?
O3 Zn1 N2 C3 -8.7(10) . . . 9_667 ?
O1 Zn1 N2 C3 -176.0(10) . . . 9_667 ?
N1 Zn1 N2 C4 -96.1(6) . . . . ?
O5 Zn1 N2 C4 88.4(7) . . . . ?
O3 Zn1 N2 C4 178.7(6) . . . . ?
O1 Zn1 N2 C4 11.4(6) . . . . ?
O7 Zn3 O1 C1 -59.5(7) . . . 10_665 ?
O7 Zn3 O1 C1 29.7(7) 3_565 . . 10_665 ?
O7 Zn3 O1 C1 -122(2) 2_665 . . 10_665 ?
O1 Zn3 O1 C1 -155.6(7) 2_665 . . 10_665 ?
O1 Zn3 O1 C1 117.1(8) 3_565 . . 10_665 ?
O7 Zn3 O1 Zn1 117.6(4) . . . . ?
O7 Zn3 O1 Zn1 -153.2(4) 3_565 . . . ?
O7 Zn3 O1 Zn1 55(2) 2_665 . . . ?
O1 Zn3 O1 Zn1 21.4(3) 2_665 . . . ?
O1 Zn3 O1 Zn1 -65.8(2) 3_565 . . . ?
N2 Zn1 O1 C1 -14.4(6) . . . 10_665 ?
N1 Zn1 O1 C1 102.6(6) . . . 10_665 ?
O5 Zn1 O1 C1 -149.4(6) . . . 10_665 ?
O3 Zn1 O1 C1 -109.4(12) . . . 10_665 ?
N2 Zn1 O1 Zn3 168.5(5) . . . . ?
N1 Zn1 O1 Zn3 -74.6(4) . . . . ?
O5 Zn1 O1 Zn3 33.4(4) . . . . ?
O3 Zn1 O1 Zn3 73.4(12) . . . . ?
O2 Zn2 O2 C1 -130.9(11) 6_557 . . . ?
O4 Zn2 O2 C1 147.3(11) . . . . ?
O4 Zn2 O2 C1 -53.8(10) 6_557 . . . ?
O6 Zn2 O2 C1 56.5(12) . . . . ?
O6 Zn2 O2 C1 41.8(12) 6_557 . . . ?
N2 Zn1 O3 C2 125.0(6) . . . . ?
N1 Zn1 O3 C2 7.3(6) . . . . ?
O5 Zn1 O3 C2 -102.1(6) . . . . ?
O1 Zn1 O3 C2 -142.5(10) . . . . ?
O2 Zn2 O4 C2 49.6(10) 6_557 . . . ?
O2 Zn2 O4 C2 178.1(10) . . . . ?
O4 Zn2 O4 C2 113.0(10) 6_557 . . . ?
O6 Zn2 O4 C2 -65.0(16) . . . . ?
O6 Zn2 O4 C2 -69.1(17) 6_557 . . . ?
N2 Zn1 O5 Zn1 -162.7(3) . . . 2_665 ?
N1 Zn1 O5 Zn1 21.3(6) . . . 2_665 ?
O3 Zn1 O5 Zn1 98.2(5) . . . 2_665 ?
O1 Zn1 O5 Zn1 -89.8(5) . . . 2_665 ?
N2 Zn1 O5 Zn1 -11.8(8) . . . 3_565 ?
N1 Zn1 O5 Zn1 172.3(4) . . . 3_565 ?
O3 Zn1 O5 Zn1 -110.8(5) . . . 3_565 ?
O1 Zn1 O5 Zn1 61.1(5) . . . 3_565 ?
O2 Zn2 O6 O6 105(11) 6_557 . . 6_557 ?
O2 Zn2 O6 O6 -81(11) . . . 6_557 ?
O4 Zn2 O6 O6 -163(11) . . . 6_557 ?
O4 Zn2 O6 O6 18(12) 6_557 . . 6_557 ?
Zn2 O2 C1 O1 -148.7(8) . . . 10_666 ?
Zn2 O2 C1 C4 33.2(15) . . . 10_666 ?
Zn2 O4 C2 O3 149.5(8) . . . . ?
Zn2 O4 C2 C5 -28.4(15) . . . . ?
Zn1 O3 C2 O4 176.0(7) . . . . ?
Zn1 O3 C2 C5 -6.0(10) . . . . ?
C5 N1 C3 N2 -2.7(10) . . . 8_457 ?
Zn1 N1 C3 N2 169.8(7) . . . 8_457 ?
C5 N1 C3 C6 174.2(8) . . . . ?
Zn1 N1 C3 C6 -13.4(15) . . . . ?
C3 N2 C4 C5 0.0(10) 9_667 . . 9_667 ?
Zn1 N2 C4 C5 175.0(6) . . . 9_667 ?
C3 N2 C4 C1 176.8(8) 9_667 . . 10_665 ?
Zn1 N2 C4 C1 -8.2(10) . . . 10_665 ?
C3 N1 C5 C4 2.5(9) . . . 8_457 ?
Zn1 N1 C5 C4 -172.2(6) . . . 8_457 ?
C3 N1 C5 C2 -179.1(8) . . . . ?
Zn1 N1 C5 C2 6.1(10) . . . . ?
O4 C2 C5 N1 178.2(8) . . . . ?
O3 C2 C5 N1 0.2(12) . . . . ?
O4 C2 C5 C4 -4.0(17) . . . 8_457 ?
O3 C2 C5 C4 177.9(9) . . . 8_457 ?
N2 C3 C6 C7' 110(2) 8_457 . . . ?
N1 C3 C6 C7' -66(3) . . . . ?
N2 C3 C6 C7 77.1(16) 8_457 . . . ?
N1 C3 C6 C7 -99.3(16) . . . . ?
C3 C6 C7 C8 59(3) . . . . ?
C7' C6 C7 C8 -38(3) . . . . ?
C3 C6 C7' C8' -56(4) . . . . ?
C7 C6 C7' C8' 39(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.714
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.202