#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:06:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179826 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/22/7012256.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_7012256
loop_
_publ_author_name
'Fondo, Matilde'
'García-Deibe, Ana M.'
'Bermejo, Manuel R.'
'Sanmartín, Jesús'
'Llamas-Saiz, Antonio L.'
_publ_section_title
;
 Spontaneous carbon dioxide fixation: a µ4-carbonate bridged
 tetranuclear zinc(ii) complex of a heptadentate Schiff base
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4746
_journal_paper_doi               10.1039/b209328f
_journal_year                    2002
_chemical_formula_moiety         'C29 H30 N4 O5 Zn2, C H4 O, 2(H2 O)'
_chemical_formula_sum            'C30 H37 N4 O8 Zn2'
_chemical_formula_weight         712.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                94.238(4)
_cell_angle_beta                 93.770(4)
_cell_angle_gamma                109.993(4)
_cell_formula_units_Z            2
_cell_length_a                   10.058(3)
_cell_length_b                   11.470(3)
_cell_length_c                   15.581(4)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.555
_cell_measurement_theta_min      2.42
_cell_volume                     1676.6(8)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
'DIRDIF 99.2 for windows (Beurskens, 1999)'
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6822
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.643903
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0468
_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)+(0.0884P)²+1.4028P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                5143
_reflns_number_total             6822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209328f.txt
_cod_data_source_block           '[Zn2L(CH3COO)].2H2O.CH3OH_2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012256
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn11 Zn 0.08885(5) -0.26142(4) 0.15075(3) 0.04450(16) Uani 1 1 d . . .
Zn12 Zn 0.20438(5) 0.02578(4) 0.23533(3) 0.04545(16) Uani 1 1 d . . .
O101 O -0.1226(3) -0.3219(3) 0.1328(3) 0.0730(10) Uani 1 1 d . . .
O102 O 0.0383(3) 0.0798(3) 0.2520(2) 0.0597(8) Uani 1 1 d . . .
O103 O 0.0987(3) -0.1486(2) 0.25604(16) 0.0392(6) Uani 1 1 d . . .
N101 N 0.0930(4) -0.4345(3) 0.1248(2) 0.0448(7) Uani 1 1 d . . .
N102 N 0.3396(4) 0.1840(3) 0.3005(3) 0.0543(9) Uani 1 1 d . . .
N103 N 0.3313(3) -0.2315(3) 0.2016(2) 0.0427(7) Uani 1 1 d . . .
N104 N 0.4104(3) -0.0293(3) 0.2623(2) 0.0471(8) Uani 1 1 d . . .
O11 O 0.1324(4) -0.1595(3) 0.0515(2) 0.0655(9) Uani 1 1 d . . .
O12 O 0.2157(4) 0.0360(3) 0.1090(2) 0.0666(9) Uani 1 1 d . . .
C10 C 0.1767(5) -0.0456(5) 0.0462(3) 0.0529(10) Uani 1 1 d . . .
C11 C 0.1865(8) -0.0016(6) -0.0433(3) 0.0856(18) Uani 1 1 d . . .
H11A H 0.2738 -0.0022 -0.0644 0.128 Uiso 1 1 calc R . .
H11B H 0.1843 0.0816 -0.0405 0.128 Uiso 1 1 calc R . .
H11C H 0.1076 -0.0563 -0.0816 0.128 Uiso 1 1 calc R . .
C100 C -0.2081(4) -0.4368(4) 0.1177(3) 0.0535(10) Uani 1 1 d . . .
C101 C -0.3566(5) -0.4615(5) 0.1103(4) 0.0758(16) Uani 1 1 d . . .
H101 H -0.3892 -0.3948 0.1152 0.091 Uiso 1 1 calc R . .
C102 C -0.4540(5) -0.5803(5) 0.0960(4) 0.0751(15) Uani 1 1 d . . .
H102 H -0.5505 -0.5923 0.0925 0.090 Uiso 1 1 calc R . .
C103 C -0.4113(5) -0.6821(5) 0.0869(3) 0.0631(12) Uani 1 1 d . . .
H103 H -0.4776 -0.7626 0.0778 0.076 Uiso 1 1 calc R . .
C104 C -0.2680(5) -0.6618(4) 0.0914(3) 0.0563(11) Uani 1 1 d . . .
H104 H -0.2385 -0.7300 0.0842 0.068 Uiso 1 1 calc R . .
C105 C -0.1640(4) -0.5410(4) 0.1067(2) 0.0442(9) Uani 1 1 d . . .
C106 C -0.0175(4) -0.5340(4) 0.1108(3) 0.0474(9) Uani 1 1 d . . .
H106 H -0.0016 -0.6091 0.1024 0.057 Uiso 1 1 calc R . .
C107 C 0.2347(4) -0.4452(4) 0.1286(3) 0.0520(10) Uani 1 1 d . . .
H10A H 0.2783 -0.4203 0.0761 0.062 Uiso 1 1 calc R . .
H10B H 0.2269 -0.5309 0.1341 0.062 Uiso 1 1 calc R . .
C108 C 0.3244(4) -0.3612(4) 0.2061(3) 0.0492(10) Uani 1 1 d . . .
H10C H 0.2841 -0.3909 0.2586 0.059 Uiso 1 1 calc R . .
H10D H 0.4198 -0.3643 0.2081 0.059 Uiso 1 1 calc R . .
C109 C 0.4357(5) -0.1619(4) 0.1440(3) 0.0549(11) Uani 1 1 d . . .
H10E H 0.3905 -0.1675 0.0862 0.066 Uiso 1 1 calc R . .
H10F H 0.5127 -0.1944 0.1408 0.066 Uiso 1 1 calc R . .
C110 C 0.4906(5) -0.0281(5) 0.1853(3) 0.0585(11) Uani 1 1 d . . .
H11D H 0.5919 -0.0009 0.2023 0.070 Uiso 1 1 calc R . .
H11E H 0.4728 0.0272 0.1454 0.070 Uiso 1 1 calc R . .
C111 C 0.4911(5) 0.0645(4) 0.3339(3) 0.0591(11) Uani 1 1 d . . .
H11F H 0.5885 0.0667 0.3403 0.071 Uiso 1 1 calc R . .
H11G H 0.4495 0.0420 0.3874 0.071 Uiso 1 1 calc R . .
C112 C 0.4889(5) 0.1925(5) 0.3161(4) 0.0667(13) Uani 1 1 d . . .
H11H H 0.5359 0.2530 0.3652 0.080 Uiso 1 1 calc R . .
H11I H 0.5388 0.2192 0.2658 0.080 Uiso 1 1 calc R . .
C113 C 0.3057(5) 0.2791(4) 0.3278(3) 0.0554(11) Uani 1 1 d . . .
H113 H 0.3785 0.3479 0.3562 0.066 Uiso 1 1 calc R . .
C114 C 0.1664(5) 0.2880(4) 0.3181(3) 0.0484(9) Uani 1 1 d . . .
C115 C 0.1570(5) 0.4038(4) 0.3481(3) 0.0580(11) Uani 1 1 d . . .
H115 H 0.2385 0.4662 0.3747 0.070 Uiso 1 1 calc R . .
C116 C 0.0333(5) 0.4283(4) 0.3398(3) 0.0594(11) Uani 1 1 d . . .
H116 H 0.0298 0.5056 0.3595 0.071 Uiso 1 1 calc R . .
C117 C -0.0864(5) 0.3335(4) 0.3007(3) 0.0543(10) Uani 1 1 d . . .
H117 H -0.1715 0.3485 0.2934 0.065 Uiso 1 1 calc R . .
C118 C -0.0839(5) 0.2191(4) 0.2727(3) 0.0521(10) Uani 1 1 d . . .
H118 H -0.1679 0.1575 0.2485 0.062 Uiso 1 1 calc R . .
C119 C 0.0417(4) 0.1912(4) 0.2794(3) 0.0465(9) Uani 1 1 d . . .
C120 C 0.3790(4) -0.1575(4) 0.2869(3) 0.0435(9) Uani 1 1 d . . .
H120 H 0.4671 -0.1669 0.3105 0.052 Uiso 1 1 calc R . .
C121 C 0.2705(4) -0.1924(4) 0.3508(2) 0.0417(8) Uani 1 1 d . . .
C122 C 0.3028(5) -0.2338(4) 0.4284(3) 0.0520(10) Uani 1 1 d . . .
H122 H 0.3922 -0.2392 0.4405 0.062 Uiso 1 1 calc R . .
C123 C 0.2027(5) -0.2674(5) 0.4881(3) 0.0602(12) Uani 1 1 d . . .
H123 H 0.2252 -0.2947 0.5400 0.072 Uiso 1 1 calc R . .
C124 C 0.0702(5) -0.2598(5) 0.4698(3) 0.0609(12) Uani 1 1 d . . .
H124 H 0.0035 -0.2812 0.5099 0.073 Uiso 1 1 calc R . .
C125 C 0.0357(4) -0.2207(4) 0.3925(3) 0.0492(9) Uani 1 1 d . . .
H125 H -0.0546 -0.2172 0.3806 0.059 Uiso 1 1 calc R . .
C126 C 0.1340(4) -0.1867(3) 0.3323(2) 0.0388(8) Uani 1 1 d . . .
O1W O -0.2095(3) -0.1358(3) 0.2307(3) 0.0690(9) Uani 1 1 d . . .
H1WA H -0.1901 -0.1965 0.1995 0.100 Uiso 1 1 d . . .
H1WB H -0.1357 -0.0768 0.2409 0.100 Uiso 1 1 d . . .
O1S O -0.3071(5) -0.1699(6) 0.3908(4) 0.1279(19) Uani 1 1 d . . .
H1S H -0.2687 -0.1621 0.3457 0.192 Uiso 1 1 calc R . .
C1S C -0.2210(11) -0.0715(10) 0.4571(7) 0.152(4) Uani 1 1 d . . .
H1S1 H -0.1570 -0.0049 0.4301 0.228 Uiso 1 1 calc R . .
H1S2 H -0.1675 -0.1045 0.4954 0.228 Uiso 1 1 calc R . .
H1S3 H -0.2820 -0.0402 0.4894 0.228 Uiso 1 1 calc R . .
O2W O 0.1767(11) 0.2663(7) 0.0629(6) 0.102(3) Uani 0.50 1 d P . .
H2WA H 0.1561 0.1791 0.0888 0.090 Uiso 0.50 1 d P . .
H2WB H 0.1356 0.2758 -0.0045 0.090 Uiso 0.50 1 d P . .
O3W O -0.4317(18) -0.4177(15) 0.4098(11) 0.081(4) Uiso 0.25 1 d P . .
O3W' O -0.344(2) -0.455(2) 0.4056(14) 0.113(6) Uiso 0.25 1 d P . .
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
_geom_angle_publ_flag
O103 Zn11 O11 108.34(13) . . ?
O103 Zn11 O101 93.77(13) . . ?
O11 Zn11 O101 99.02(16) . . ?
O103 Zn11 N101 136.52(12) . . ?
O11 Zn11 N101 113.15(14) . . ?
O101 Zn11 N101 92.13(13) . . ?
O103 Zn11 N103 83.92(11) . . ?
O11 Zn11 N103 96.98(13) . . ?
O101 Zn11 N103 163.73(14) . . ?
N101 Zn11 N103 78.85(13) . . ?
O103 Zn12 O12 109.33(13) . . ?
O103 Zn12 O102 93.19(12) . . ?
O12 Zn12 O102 100.41(15) . . ?
O103 Zn12 N102 139.17(14) . . ?
O12 Zn12 N102 109.51(15) . . ?
O102 Zn12 N102 91.82(14) . . ?
O103 Zn12 N104 84.58(11) . . ?
O12 Zn12 N104 96.70(14) . . ?
O102 Zn12 N104 162.49(13) . . ?
N102 Zn12 N104 78.91(14) . . ?
C100 O101 Zn11 127.1(3) . . ?
C119 O102 Zn12 127.1(3) . . ?
C126 O103 Zn12 117.0(2) . . ?
C126 O103 Zn11 115.6(2) . . ?
Zn12 O103 Zn11 109.32(12) . . ?
C106 N101 C107 119.1(3) . . ?
C106 N101 Zn11 124.9(3) . . ?
C107 N101 Zn11 115.9(3) . . ?
C113 N102 C112 118.3(4) . . ?
C113 N102 Zn12 125.0(3) . . ?
C112 N102 Zn12 116.6(3) . . ?
C108 N103 C120 111.3(3) . . ?
C108 N103 C109 113.8(3) . . ?
C120 N103 C109 104.0(3) . . ?
C108 N103 Zn11 101.4(2) . . ?
C120 N103 Zn11 113.6(2) . . ?
C109 N103 Zn11 113.1(2) . . ?
C111 N104 C120 111.3(3) . . ?
C111 N104 C110 113.4(3) . . ?
C120 N104 C110 103.2(3) . . ?
C111 N104 Zn12 101.9(2) . . ?
C120 N104 Zn12 113.9(2) . . ?
C110 N104 Zn12 113.4(3) . . ?
C10 O11 Zn11 133.0(3) . . ?
C10 O12 Zn12 131.9(3) . . ?
O11 C10 O12 125.0(4) . . ?
O11 C10 C11 117.8(5) . . ?
O12 C10 C11 117.2(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O101 C100 C105 124.6(4) . . ?
O101 C100 C101 118.7(4) . . ?
C105 C100 C101 116.7(4) . . ?
C102 C101 C100 122.3(5) . . ?
C102 C101 H101 118.8 . . ?
C100 C101 H101 118.8 . . ?
C101 C102 C103 121.1(5) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C104 C103 C102 118.3(5) . . ?
C104 C103 H103 120.8 . . ?
C102 C103 H103 120.8 . . ?
C103 C104 C105 122.4(4) . . ?
C103 C104 H104 118.8 . . ?
C105 C104 H104 118.8 . . ?
C100 C105 C104 119.1(4) . . ?
C100 C105 C106 124.6(4) . . ?
C104 C105 C106 116.3(4) . . ?
N101 C106 C105 126.5(4) . . ?
N101 C106 H106 116.7 . . ?
C105 C106 H106 116.7 . . ?
N101 C107 C108 108.3(3) . . ?
N101 C107 H10A 110.0 . . ?
C108 C107 H10A 110.0 . . ?
N101 C107 H10B 110.0 . . ?
C108 C107 H10B 110.0 . . ?
H10A C107 H10B 108.4 . . ?
N103 C108 C107 111.0(3) . . ?
N103 C108 H10C 109.4 . . ?
C107 C108 H10C 109.4 . . ?
N103 C108 H10D 109.4 . . ?
C107 C108 H10D 109.4 . . ?
H10C C108 H10D 108.0 . . ?
N103 C109 C110 104.9(3) . . ?
N103 C109 H10E 110.8 . . ?
C110 C109 H10E 110.8 . . ?
N103 C109 H10F 110.8 . . ?
C110 C109 H10F 110.8 . . ?
H10E C109 H10F 108.8 . . ?
N104 C110 C109 105.0(3) . . ?
N104 C110 H11D 110.7 . . ?
C109 C110 H11D 110.7 . . ?
N104 C110 H11E 110.7 . . ?
C109 C110 H11E 110.7 . . ?
H11D C110 H11E 108.8 . . ?
N104 C111 C112 110.1(4) . . ?
N104 C111 H11F 109.6 . . ?
C112 C111 H11F 109.6 . . ?
N104 C111 H11G 109.6 . . ?
C112 C111 H11G 109.6 . . ?
H11F C111 H11G 108.1 . . ?
N102 C112 C111 108.4(4) . . ?
N102 C112 H11H 110.0 . . ?
C111 C112 H11H 110.0 . . ?
N102 C112 H11I 110.0 . . ?
C111 C112 H11I 110.0 . . ?
H11H C112 H11I 108.4 . . ?
N102 C113 C114 126.2(4) . . ?
N102 C113 H113 116.9 . . ?
C114 C113 H113 116.9 . . ?
C115 C114 C119 119.0(4) . . ?
C115 C114 C113 116.1(4) . . ?
C119 C114 C113 124.9(4) . . ?
C116 C115 C114 122.8(4) . . ?
C116 C115 H115 118.6 . . ?
C114 C115 H115 118.6 . . ?
C115 C116 C117 117.3(4) . . ?
C115 C116 H116 121.3 . . ?
C117 C116 H116 121.3 . . ?
C118 C117 C116 122.2(4) . . ?
C118 C117 H117 118.9 . . ?
C116 C117 H117 118.9 . . ?
C117 C118 C119 122.0(4) . . ?
C117 C118 H118 119.0 . . ?
C119 C118 H118 119.0 . . ?
O102 C119 C118 119.6(4) . . ?
O102 C119 C114 123.8(4) . . ?
C118 C119 C114 116.7(4) . . ?
N103 C120 N104 101.1(3) . . ?
N103 C120 C121 113.5(3) . . ?
N104 C120 C121 113.7(3) . . ?
N103 C120 H120 109.4 . . ?
N104 C120 H120 109.4 . . ?
C121 C120 H120 109.4 . . ?
C122 C121 C126 119.2(3) . . ?
C122 C121 C120 120.1(3) . . ?
C126 C121 C120 120.6(3) . . ?
C121 C122 C123 120.7(4) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 H122 119.6 . . ?
C124 C123 C122 119.5(4) . . ?
C124 C123 H123 120.2 . . ?
C122 C123 H123 120.2 . . ?
C123 C124 C125 120.5(4) . . ?
C123 C124 H124 119.7 . . ?
C125 C124 H124 119.7 . . ?
C124 C125 C126 120.7(4) . . ?
C124 C125 H125 119.6 . . ?
C126 C125 H125 119.6 . . ?
O103 C126 C125 120.3(3) . . ?
O103 C126 C121 120.5(3) . . ?
C125 C126 C121 119.3(3) . . ?
H1WA O1W H1WB 107.3 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
H2WA O2W H2WB 123.5 . . ?
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
Zn11 O103 1.988(3) . ?
Zn11 O11 1.990(3) . ?
Zn11 O101 1.992(3) . ?
Zn11 N101 2.011(3) . ?
Zn11 N103 2.414(3) . ?
Zn12 O103 1.980(3) . ?
Zn12 O12 1.989(3) . ?
Zn12 O102 1.997(3) . ?
Zn12 N102 2.008(4) . ?
Zn12 N104 2.385(3) . ?
O101 C100 1.298(5) . ?
O102 C119 1.304(5) . ?
O103 C126 1.363(4) . ?
N101 C106 1.284(5) . ?
N101 C107 1.470(5) . ?
N102 C113 1.301(6) . ?
N102 C112 1.474(6) . ?
N103 C108 1.473(5) . ?
N103 C120 1.479(5) . ?
N103 C109 1.483(5) . ?
N104 C111 1.472(6) . ?
N104 C120 1.480(5) . ?
N104 C110 1.487(5) . ?
O11 C10 1.238(6) . ?
O12 C10 1.244(6) . ?
C10 C11 1.516(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C100 C105 1.413(6) . ?
C100 C101 1.417(6) . ?
C101 C102 1.370(7) . ?
C101 H101 0.9300 . ?
C102 C103 1.377(8) . ?
C102 H102 0.9300 . ?
C103 C104 1.374(7) . ?
C103 H103 0.9300 . ?
C104 C105 1.414(6) . ?
C104 H104 0.9300 . ?
C105 C106 1.445(6) . ?
C106 H106 0.9300 . ?
C107 C108 1.513(6) . ?
C107 H10A 0.9700 . ?
C107 H10B 0.9700 . ?
C108 H10C 0.9700 . ?
C108 H10D 0.9700 . ?
C109 C110 1.516(7) . ?
C109 H10E 0.9700 . ?
C109 H10F 0.9700 . ?
C110 H11D 0.9700 . ?
C110 H11E 0.9700 . ?
C111 C112 1.521(7) . ?
C111 H11F 0.9700 . ?
C111 H11G 0.9700 . ?
C112 H11H 0.9700 . ?
C112 H11I 0.9700 . ?
C113 C114 1.438(6) . ?
C113 H113 0.9300 . ?
C114 C115 1.412(6) . ?
C114 C119 1.421(6) . ?
C115 C116 1.366(7) . ?
C115 H115 0.9300 . ?
C116 C117 1.383(7) . ?
C116 H116 0.9300 . ?
C117 C118 1.361(6) . ?
C117 H117 0.9300 . ?
C118 C119 1.405(6) . ?
C118 H118 0.9300 . ?
C120 C121 1.499(5) . ?
C120 H120 0.9800 . ?
C121 C122 1.389(5) . ?
C121 C126 1.409(5) . ?
C122 C123 1.393(6) . ?
C122 H122 0.9300 . ?
C123 C124 1.378(7) . ?
C123 H123 0.9300 . ?
C124 C125 1.380(6) . ?
C124 H124 0.9300 . ?
C125 C126 1.386(5) . ?
C125 H125 0.9300 . ?
O1W H1WA 0.9022 . ?
O1W H1WB 0.8119 . ?
O1S C1S 1.460(10) . ?
O1S H1S 0.8200 . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
O2W H2WA 1.0657 . ?
O2W H2WB 1.1293 . ?
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
O1W H1WA O101 0.90 2.04 2.935(5) 173.5 .
O1W H1WB O102 0.81 2.02 2.827(5) 172.0 .
O1S H1S O1W 0.82 1.94 2.747(7) 168.9 .
O2W H2WB O101 1.13 2.11 3.211(10) 163.2 2
O2W H2WA O12 1.07 1.97 2.933(9) 148.8 .
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
O103 Zn11 O101 C100 -132.0(4) . . . . ?
O11 Zn11 O101 C100 118.8(4) . . . . ?
N101 Zn11 O101 C100 4.9(4) . . . . ?
N103 Zn11 O101 C100 -50.8(7) . . . . ?
O103 Zn12 O102 C119 152.1(4) . . . . ?
O12 Zn12 O102 C119 -97.6(4) . . . . ?
N102 Zn12 O102 C119 12.6(4) . . . . ?
N104 Zn12 O102 C119 70.0(6) . . . . ?
O12 Zn12 O103 C126 150.2(2) . . . . ?
O102 Zn12 O103 C126 -107.6(2) . . . . ?
N102 Zn12 O103 C126 -11.1(3) . . . . ?
N104 Zn12 O103 C126 55.0(2) . . . . ?
O12 Zn12 O103 Zn11 16.35(17) . . . . ?
O102 Zn12 O103 Zn11 118.55(14) . . . . ?
N102 Zn12 O103 Zn11 -144.95(17) . . . . ?
N104 Zn12 O103 Zn11 -78.86(13) . . . . ?
O11 Zn11 O103 C126 -152.2(2) . . . . ?
O101 Zn11 O103 C126 107.0(3) . . . . ?
N101 Zn11 O103 C126 9.9(3) . . . . ?
N103 Zn11 O103 C126 -56.8(2) . . . . ?
O11 Zn11 O103 Zn12 -17.61(16) . . . . ?
O101 Zn11 O103 Zn12 -118.41(15) . . . . ?
N101 Zn11 O103 Zn12 144.49(15) . . . . ?
N103 Zn11 O103 Zn12 77.75(12) . . . . ?
O103 Zn11 N101 C106 93.1(4) . . . . ?
O11 Zn11 N101 C106 -105.4(3) . . . . ?
O101 Zn11 N101 C106 -4.7(4) . . . . ?
N103 Zn11 N101 C106 161.7(4) . . . . ?
O103 Zn11 N101 C107 -82.6(3) . . . . ?
O11 Zn11 N101 C107 78.9(3) . . . . ?
O101 Zn11 N101 C107 179.7(3) . . . . ?
N103 Zn11 N101 C107 -14.0(3) . . . . ?
O103 Zn12 N102 C113 -103.7(4) . . . . ?
O12 Zn12 N102 C113 95.0(4) . . . . ?
O102 Zn12 N102 C113 -6.7(4) . . . . ?
N104 Zn12 N102 C113 -171.8(4) . . . . ?
O103 Zn12 N102 C112 77.9(4) . . . . ?
O12 Zn12 N102 C112 -83.4(4) . . . . ?
O102 Zn12 N102 C112 174.9(3) . . . . ?
N104 Zn12 N102 C112 9.9(3) . . . . ?
O103 Zn11 N103 C108 124.5(2) . . . . ?
O11 Zn11 N103 C108 -127.7(2) . . . . ?
O101 Zn11 N103 C108 41.9(6) . . . . ?
N101 Zn11 N103 C108 -15.4(2) . . . . ?
O103 Zn11 N103 C120 5.0(2) . . . . ?
O11 Zn11 N103 C120 112.8(3) . . . . ?
O101 Zn11 N103 C120 -77.6(5) . . . . ?
N101 Zn11 N103 C120 -134.9(3) . . . . ?
O103 Zn11 N103 C109 -113.3(3) . . . . ?
O11 Zn11 N103 C109 -5.4(3) . . . . ?
O101 Zn11 N103 C109 164.2(4) . . . . ?
N101 Zn11 N103 C109 106.9(3) . . . . ?
O103 Zn12 N104 C111 -123.5(3) . . . . ?
O12 Zn12 N104 C111 127.7(3) . . . . ?
O102 Zn12 N104 C111 -40.1(5) . . . . ?
N102 Zn12 N104 C111 19.0(3) . . . . ?
O103 Zn12 N104 C120 -3.4(3) . . . . ?
O12 Zn12 N104 C120 -112.3(3) . . . . ?
O102 Zn12 N104 C120 79.9(5) . . . . ?
N102 Zn12 N104 C120 139.0(3) . . . . ?
O103 Zn12 N104 C110 114.2(3) . . . . ?
O12 Zn12 N104 C110 5.4(3) . . . . ?
O102 Zn12 N104 C110 -162.4(4) . . . . ?
N102 Zn12 N104 C110 -103.3(3) . . . . ?
O103 Zn11 O11 C10 9.0(5) . . . . ?
O101 Zn11 O11 C10 106.0(4) . . . . ?
N101 Zn11 O11 C10 -157.7(4) . . . . ?
N103 Zn11 O11 C10 -76.9(4) . . . . ?
O103 Zn12 O12 C10 -4.6(5) . . . . ?
O102 Zn12 O12 C10 -101.7(4) . . . . ?
N102 Zn12 O12 C10 162.6(4) . . . . ?
N104 Zn12 O12 C10 82.0(4) . . . . ?
Zn11 O11 C10 O12 5.6(7) . . . . ?
Zn11 O11 C10 C11 -175.3(4) . . . . ?
Zn12 O12 C10 O11 -8.2(7) . . . . ?
Zn12 O12 C10 C11 172.7(4) . . . . ?
Zn11 O101 C100 C105 -3.5(7) . . . . ?
Zn11 O101 C100 C101 177.4(4) . . . . ?
O101 C100 C101 C102 -178.7(6) . . . . ?
C105 C100 C101 C102 2.2(9) . . . . ?
C100 C101 C102 C103 -1.0(10) . . . . ?
C101 C102 C103 C104 -0.7(9) . . . . ?
C102 C103 C104 C105 1.2(8) . . . . ?
O101 C100 C105 C104 179.4(5) . . . . ?
C101 C100 C105 C104 -1.6(7) . . . . ?
O101 C100 C105 C106 0.0(7) . . . . ?
C101 C100 C105 C106 179.1(4) . . . . ?
C103 C104 C105 C100 0.0(7) . . . . ?
C103 C104 C105 C106 179.3(4) . . . . ?
C107 N101 C106 C105 178.7(4) . . . . ?
Zn11 N101 C106 C105 3.2(6) . . . . ?
C100 C105 C106 N101 0.1(7) . . . . ?
C104 C105 C106 N101 -179.3(4) . . . . ?
C106 N101 C107 C108 -134.7(4) . . . . ?
Zn11 N101 C107 C108 41.2(4) . . . . ?
C120 N103 C108 C107 162.4(3) . . . . ?
C109 N103 C108 C107 -80.4(4) . . . . ?
Zn11 N103 C108 C107 41.3(3) . . . . ?
N101 C107 C108 N103 -56.6(4) . . . . ?
C108 N103 C109 C110 -147.4(4) . . . . ?
C120 N103 C109 C110 -26.1(4) . . . . ?
Zn11 N103 C109 C110 97.6(3) . . . . ?
C111 N104 C110 C109 149.5(4) . . . . ?
C120 N104 C110 C109 28.8(4) . . . . ?
Zn12 N104 C110 C109 -94.9(3) . . . . ?
N103 C109 C110 N104 -1.7(4) . . . . ?
C120 N104 C111 C112 -165.4(3) . . . . ?
C110 N104 C111 C112 78.6(5) . . . . ?
Zn12 N104 C111 C112 -43.6(4) . . . . ?
C113 N102 C112 C111 144.5(5) . . . . ?
Zn12 N102 C112 C111 -37.1(5) . . . . ?
N104 C111 C112 N102 55.4(5) . . . . ?
C112 N102 C113 C114 179.7(4) . . . . ?
Zn12 N102 C113 C114 1.3(7) . . . . ?
N102 C113 C114 C115 -176.0(4) . . . . ?
N102 C113 C114 C119 2.3(7) . . . . ?
C119 C114 C115 C116 -1.5(7) . . . . ?
C113 C114 C115 C116 176.9(4) . . . . ?
C114 C115 C116 C117 0.6(7) . . . . ?
C115 C116 C117 C118 1.1(7) . . . . ?
C116 C117 C118 C119 -2.0(7) . . . . ?
Zn12 O102 C119 C118 168.6(3) . . . . ?
Zn12 O102 C119 C114 -12.9(6) . . . . ?
C117 C118 C119 O102 179.6(4) . . . . ?
C117 C118 C119 C114 0.9(6) . . . . ?
C115 C114 C119 O102 -177.8(4) . . . . ?
C113 C114 C119 O102 3.9(7) . . . . ?
C115 C114 C119 C118 0.7(6) . . . . ?
C113 C114 C119 C118 -177.6(4) . . . . ?
C108 N103 C120 N104 167.0(3) . . . . ?
C109 N103 C120 N104 44.0(3) . . . . ?
Zn11 N103 C120 N104 -79.3(3) . . . . ?
C108 N103 C120 C121 -70.8(4) . . . . ?
C109 N103 C120 C121 166.2(3) . . . . ?
Zn11 N103 C120 C121 42.8(4) . . . . ?
C111 N104 C120 N103 -167.0(3) . . . . ?
C110 N104 C120 N103 -44.9(4) . . . . ?
Zn12 N104 C120 N103 78.5(3) . . . . ?
C111 N104 C120 C121 71.0(4) . . . . ?
C110 N104 C120 C121 -166.9(3) . . . . ?
Zn12 N104 C120 C121 -43.6(4) . . . . ?
N103 C120 C121 C122 120.9(4) . . . . ?
N104 C120 C121 C122 -124.3(4) . . . . ?
N103 C120 C121 C126 -57.6(5) . . . . ?
N104 C120 C121 C126 57.2(5) . . . . ?
C126 C121 C122 C123 -1.1(7) . . . . ?
C120 C121 C122 C123 -179.6(4) . . . . ?
C121 C122 C123 C124 0.2(7) . . . . ?
C122 C123 C124 C125 0.8(8) . . . . ?
C123 C124 C125 C126 -0.9(7) . . . . ?
Zn12 O103 C126 C125 115.9(3) . . . . ?
Zn11 O103 C126 C125 -113.1(4) . . . . ?
Zn12 O103 C126 C121 -64.4(4) . . . . ?
Zn11 O103 C126 C121 66.6(4) . . . . ?
C124 C125 C126 O103 179.8(4) . . . . ?
C124 C125 C126 C121 0.1(6) . . . . ?
C122 C121 C126 O103 -178.8(4) . . . . ?
C120 C121 C126 O103 -0.4(6) . . . . ?
C122 C121 C126 C125 0.9(6) . . . . ?
C120 C121 C126 C125 179.4(4) . . . . ?
