#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:32:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179850 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/46/7014600.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_7014600
loop_
_publ_author_name
'Sapchenko, Sergey A.'
'Samsonenko, Denis G.'
'Dybtsev, Danil N.'
'Melgunov, Maxim S.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Microporous sensor: gas sorption, guest exchange and guest-dependant
 luminescence of metal-organic framework.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2196
_journal_page_last               2203
_journal_paper_doi               10.1039/c0dt00999g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_structural     'Zn4 (C3 H7 N O) (C6 H12 N4)2 (C12 H6 O4)4'
_chemical_formula_sum            'C63 H55 N9 O17 Zn4'
_chemical_formula_weight         1471.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 97.318(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.8414(6)
_cell_length_b                   31.1031(8)
_cell_length_c                   12.3400(3)
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.55
_cell_volume                     9456.8(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61839
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.8664
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.472(8)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         25216
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0877P)²+6.3199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                23012
_reflns_number_total             25216
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0DT00999G.TXT
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7014600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.179252(12) 0.255647(10) 0.38810(2) 0.01475(7) Uani 1 1 d . . .
Zn2 Zn 0.228409(12) 0.245275(10) 0.19120(2) 0.01520(7) Uani 1 1 d . . .
Zn3 Zn 0.026024(14) 0.365803(10) 0.58950(2) 0.01861(7) Uani 1 1 d . . .
Zn4 Zn -0.118024(14) 0.369264(11) 0.49994(2) 0.01874(8) Uani 1 1 d . . .
O1D O -0.05270(19) 0.42060(7) 0.5379(3) 0.0572(9) Uani 1 1 d . . .
C1D C -0.06136(18) 0.45240(12) 0.5914(4) 0.0467(9) Uani 1 1 d . . .
H1 H -0.0829 0.4489 0.6491 0.056 Uiso 1 1 calc R . .
N1D N -0.04294(17) 0.49083(10) 0.5745(3) 0.0533(10) Uani 1 1 d . . .
C2D C -0.0506(3) 0.52631(16) 0.6519(7) 0.093(2) Uani 1 1 d . . .
H2A H -0.0338 0.5526 0.6282 0.139 Uiso 1 1 calc R . .
H2B H -0.0336 0.5185 0.7253 0.139 Uiso 1 1 calc R . .
H2C H -0.0895 0.5312 0.6533 0.139 Uiso 1 1 calc R . .
C3D C -0.0133(4) 0.5010(2) 0.4858(7) 0.107(3) Uani 1 1 d . . .
H3A H -0.0029 0.5314 0.4898 0.161 Uiso 1 1 calc R . .
H3B H -0.0361 0.4954 0.4164 0.161 Uiso 1 1 calc R . .
H3C H 0.0194 0.4831 0.4904 0.161 Uiso 1 1 calc R . .
N11 N 0.14120(11) 0.26467(9) 0.5264(2) 0.0197(5) Uani 1 1 d . . .
N12 N 0.07635(12) 0.30939(8) 0.6085(2) 0.0204(5) Uani 1 1 d . . .
N13 N 0.07710(17) 0.23115(11) 0.6338(3) 0.0440(9) Uani 1 1 d . . .
N14 N 0.15009(16) 0.27425(13) 0.7240(2) 0.0442(9) Uani 1 1 d . . .
C11 C 0.10622(12) 0.30359(9) 0.5140(2) 0.0166(5) Uani 1 1 d . . .
H11A H 0.1290 0.3292 0.5062 0.020 Uiso 1 1 calc R . .
H11B H 0.0801 0.3009 0.4467 0.020 Uiso 1 1 calc R . .
C12 C 0.10604(16) 0.22642(10) 0.5397(3) 0.0299(7) Uani 1 1 d . . .
H12A H 0.0796 0.2229 0.4731 0.036 Uiso 1 1 calc R . .
H12B H 0.1288 0.2002 0.5484 0.036 Uiso 1 1 calc R . .
C13 C 0.17986(16) 0.26961(14) 0.6280(3) 0.0338(8) Uani 1 1 d . . .
H13A H 0.2039 0.2441 0.6378 0.041 Uiso 1 1 calc R . .
H13B H 0.2028 0.2953 0.6218 0.041 Uiso 1 1 calc R . .
C14 C 0.04226(18) 0.26978(11) 0.6177(4) 0.0355(9) Uani 1 1 d . . .
H14A H 0.0212 0.2730 0.6801 0.043 Uiso 1 1 calc R . .
H14B H 0.0163 0.2664 0.5504 0.043 Uiso 1 1 calc R . .
C15 C 0.1169(3) 0.23702(16) 0.7313(4) 0.0584(15) Uani 1 1 d . . .
H15A H 0.0975 0.2397 0.7962 0.070 Uiso 1 1 calc R . .
H15B H 0.1404 0.2113 0.7414 0.070 Uiso 1 1 calc R . .
C16 C 0.11595(17) 0.31287(13) 0.7089(3) 0.0348(8) Uani 1 1 d . . .
H16A H 0.1392 0.3384 0.7035 0.042 Uiso 1 1 calc R . .
H16B H 0.0962 0.3167 0.7730 0.042 Uiso 1 1 calc R . .
N21 N 0.26440(10) 0.23369(8) 0.0520(2) 0.0171(4) Uani 1 1 d . . .
N22 N 0.33009(11) 0.18744(8) -0.0262(2) 0.0204(5) Uani 1 1 d . . .
N23 N 0.32616(16) 0.26442(10) -0.0656(3) 0.0394(8) Uani 1 1 d . . .
N24 N 0.25124(14) 0.21741(12) -0.1430(2) 0.0377(7) Uani 1 1 d . . .
C21 C 0.30085(12) 0.19553(9) 0.0695(2) 0.0165(5) Uani 1 1 d . . .
H21A H 0.3276 0.2003 0.1351 0.020 Uiso 1 1 calc R . .
H21B H 0.2791 0.1699 0.0830 0.020 Uiso 1 1 calc R . .
C22 C 0.29781(16) 0.27143(10) 0.0285(3) 0.0310(7) Uani 1 1 d . . .
H22A H 0.2740 0.2969 0.0152 0.037 Uiso 1 1 calc R . .
H22B H 0.3246 0.2775 0.0931 0.037 Uiso 1 1 calc R . .
C23 C 0.22453(15) 0.22538(12) -0.0482(3) 0.0287(7) Uani 1 1 d . . .
H23A H 0.2018 0.2002 -0.0350 0.034 Uiso 1 1 calc R . .
H23B H 0.2003 0.2506 -0.0621 0.034 Uiso 1 1 calc R . .
C24 C 0.36119(15) 0.22715(10) -0.0466(3) 0.0301(7) Uani 1 1 d . . .
H24A H 0.3887 0.2327 0.0172 0.036 Uiso 1 1 calc R . .
H24B H 0.3805 0.2225 -0.1110 0.036 Uiso 1 1 calc R . .
C25 C 0.2844(2) 0.25490(15) -0.1616(4) 0.0526(13) Uani 1 1 d . . .
H25A H 0.2605 0.2802 -0.1767 0.063 Uiso 1 1 calc R . .
H25B H 0.3030 0.2497 -0.2269 0.063 Uiso 1 1 calc R . .
C26 C 0.28753(16) 0.18034(12) -0.1223(3) 0.0319(7) Uani 1 1 d . . .
H26A H 0.3055 0.1747 -0.1881 0.038 Uiso 1 1 calc R . .
H26B H 0.2658 0.1547 -0.1086 0.038 Uiso 1 1 calc R . .
O11 O 0.25876(11) 0.26405(11) 0.4472(2) 0.0358(6) Uani 1 1 d . . .
O12 O 0.29832(12) 0.25322(9) 0.2953(2) 0.0318(6) Uani 1 1 d . . .
C101 C 0.29988(14) 0.26003(10) 0.3963(3) 0.0234(6) Uani 1 1 d . . .
C102 C 0.35467(14) 0.26263(11) 0.4646(3) 0.0231(6) Uani 1 1 d . . .
C103 C 0.40025(14) 0.26009(13) 0.4185(3) 0.0285(7) Uani 1 1 d . . .
H103 H 0.3981 0.2580 0.3413 0.034 Uiso 1 1 calc R . .
C104 C 0.45238(15) 0.26039(13) 0.4829(3) 0.0268(7) Uani 1 1 d . . .
C105 C 0.45508(13) 0.26350(11) 0.5970(3) 0.0226(6) Uani 1 1 d . . .
C106 C 0.40604(16) 0.26735(19) 0.6442(3) 0.0459(11) Uani 1 1 d . . .
H106 H 0.4072 0.2698 0.7212 0.055 Uiso 1 1 calc R . .
C107 C 0.35690(17) 0.26760(19) 0.5788(3) 0.0451(10) Uani 1 1 d . . .
H107 H 0.3243 0.2711 0.6105 0.054 Uiso 1 1 calc R . .
C108 C 0.50068(16) 0.2570(2) 0.4366(3) 0.0598(17) Uani 1 1 d . . .
H108 H 0.4993 0.2544 0.3596 0.072 Uiso 1 1 calc R . .
C109 C 0.54972(16) 0.2574(2) 0.5001(3) 0.0556(15) Uani 1 1 d . . .
H109 H 0.5820 0.2557 0.4664 0.067 Uiso 1 1 calc R . .
C110 C 0.55368(14) 0.26029(11) 0.6150(3) 0.0245(6) Uani 1 1 d . . .
C111 C 0.50624(13) 0.26236(12) 0.6618(3) 0.0239(6) Uani 1 1 d . . .
H111 H 0.5080 0.2630 0.7391 0.029 Uiso 1 1 calc R . .
C112 C 0.60809(13) 0.25821(10) 0.6821(3) 0.0212(6) Uani 1 1 d . . .
O13 O 0.64808(11) 0.25860(10) 0.6319(2) 0.0342(6) Uani 1 1 d . . .
O14 O 0.60921(10) 0.25578(8) 0.78440(19) 0.0252(5) Uani 1 1 d . . .
O21 O 0.17711(11) 0.31637(7) 0.3296(2) 0.0296(5) Uani 1 1 d . . .
O22 O 0.22065(13) 0.30959(8) 0.1823(2) 0.0364(6) Uani 1 1 d . . .
C201 C 0.19445(15) 0.33074(10) 0.2462(3) 0.0257(7) Uani 1 1 d . . .
C202 C 0.18267(16) 0.37747(10) 0.2177(3) 0.0294(7) Uani 1 1 d . . .
C203 C 0.1984(3) 0.39442(14) 0.1206(5) 0.075(2) Uani 1 1 d . . .
H203 H 0.2171 0.3769 0.0744 0.090 Uiso 1 1 calc R . .
C204 C 0.1864(3) 0.43646(15) 0.0934(5) 0.081(2) Uani 1 1 d . . .
H204 H 0.1975 0.4481 0.0286 0.097 Uiso 1 1 calc R . .
C205 C 0.1578(2) 0.46268(13) 0.1596(4) 0.0459(11) Uani 1 1 d . . .
C206 C 0.14224(17) 0.44546(10) 0.2559(3) 0.0309(7) Uani 1 1 d . . .
C207 C 0.15571(15) 0.40203(10) 0.2837(3) 0.0271(7) Uani 1 1 d . . .
H207 H 0.1457 0.3902 0.3492 0.032 Uiso 1 1 calc R . .
C208 C 0.1444(2) 0.50557(13) 0.1294(4) 0.0534(12) Uani 1 1 d . . .
H208 H 0.1573 0.5179 0.0673 0.064 Uiso 1 1 calc R . .
C209 C 0.1127(2) 0.52919(12) 0.1898(4) 0.0419(9) Uani 1 1 d . . .
C210 C 0.09621(19) 0.51198(12) 0.2851(4) 0.0427(10) Uani 1 1 d . . .
H210 H 0.0750 0.5289 0.3278 0.051 Uiso 1 1 calc R . .
C211 C 0.1105(2) 0.47101(12) 0.3170(4) 0.0409(9) Uani 1 1 d . . .
H211 H 0.0988 0.4596 0.3815 0.049 Uiso 1 1 calc R . .
C212 C 0.0935(2) 0.57341(12) 0.1479(4) 0.0461(11) Uani 1 1 d . . .
O23 O 0.1168(2) 0.59127(10) 0.0751(3) 0.0758(12) Uani 1 1 d . . .
O24 O 0.05476(13) 0.58869(9) 0.1869(3) 0.0505(8) Uani 1 1 d . . .
O31 O 0.19325(11) 0.19150(8) 0.4041(2) 0.0325(6) Uani 1 1 d . . .
O41 O -0.10964(10) 0.36134(8) 0.66147(19) 0.0255(5) Uani 1 1 d . . .
O42 O -0.02361(10) 0.34035(7) 0.68567(19) 0.0253(5) Uani 1 1 d . . .
C401 C -0.06686(13) 0.35170(9) 0.7207(2) 0.0195(6) Uani 1 1 d . . .
C402 C -0.06774(14) 0.35312(11) 0.8423(2) 0.0226(6) Uani 1 1 d . . .
C403 C -0.02031(15) 0.35427(12) 0.9105(3) 0.0261(7) Uani 1 1 d . . .
H403 H 0.0132 0.3542 0.8811 0.031 Uiso 1 1 calc R . .
C404 C -0.02053(14) 0.35558(12) 1.0260(3) 0.0260(6) Uani 1 1 d . . .
C405 C -0.07137(13) 0.35449(11) 1.0687(3) 0.0238(6) Uani 1 1 d . . .
C406 C -0.12041(15) 0.35414(13) 0.9950(3) 0.0301(7) Uani 1 1 d . . .
H406 H -0.1544 0.3546 1.0224 0.036 Uiso 1 1 calc R . .
C407 C -0.11848(14) 0.35318(13) 0.8846(3) 0.0289(7) Uani 1 1 d . . .
H407 H -0.1513 0.3526 0.8358 0.035 Uiso 1 1 calc R . .
C408 C 0.02793(17) 0.35589(15) 1.0998(3) 0.0354(8) Uani 1 1 d . . .
H408 H 0.0619 0.3559 1.0720 0.042 Uiso 1 1 calc R . .
C409 C 0.02699(15) 0.35610(14) 1.2101(3) 0.0313(7) Uani 1 1 d . . .
H409 H 0.0599 0.3575 1.2583 0.038 Uiso 1 1 calc R . .
C410 C -0.02349(14) 0.35428(10) 1.2524(2) 0.0219(6) Uani 1 1 d . . .
C411 C -0.07124(14) 0.35404(12) 1.1823(3) 0.0242(6) Uani 1 1 d . . .
H411 H -0.1048 0.3536 1.2115 0.029 Uiso 1 1 calc R . .
C412 C -0.02424(14) 0.35373(9) 1.3724(2) 0.0199(6) Uani 1 1 d . . .
O43 O 0.01936(11) 0.36483(8) 1.43041(19) 0.0272(5) Uani 1 1 d . . .
O44 O -0.06647(10) 0.34096(7) 1.4101(2) 0.0251(5) Uani 1 1 d . . .
O32 O 0.22656(12) 0.18385(7) 0.2459(2) 0.0317(6) Uani 1 1 d . . .
C301 C 0.21444(13) 0.17013(10) 0.3352(3) 0.0230(6) Uani 1 1 d . . .
C302 C 0.22885(17) 0.12468(11) 0.3630(3) 0.0308(7) Uani 1 1 d . . .
C303 C 0.25376(15) 0.09938(10) 0.2920(3) 0.0260(6) Uani 1 1 d . . .
H303 H 0.2601 0.1107 0.2232 0.031 Uiso 1 1 calc R . .
C304 C 0.26990(16) 0.05701(10) 0.3202(3) 0.0284(7) Uani 1 1 d . . .
C305 C 0.2598(2) 0.03995(12) 0.4208(4) 0.0442(10) Uani 1 1 d . . .
C306 C 0.2328(3) 0.06552(14) 0.4913(4) 0.0685(18) Uani 1 1 d . . .
H306 H 0.2247 0.0539 0.5586 0.082 Uiso 1 1 calc R . .
C307 C 0.2181(2) 0.10694(14) 0.4637(4) 0.0520(12) Uani 1 1 d . . .
H307 H 0.2004 0.1239 0.5127 0.062 Uiso 1 1 calc R . .
C308 C 0.29783(19) 0.03154(12) 0.2493(4) 0.0403(9) Uani 1 1 d . . .
H308 H 0.3056 0.0431 0.1817 0.048 Uiso 1 1 calc R . .
C309 C 0.3135(2) -0.00959(13) 0.2780(4) 0.0474(11) Uani 1 1 d . . .
H309 H 0.3318 -0.0264 0.2298 0.057 Uiso 1 1 calc R . .
C310 C 0.30276(19) -0.02724(12) 0.3776(4) 0.0422(10) Uani 1 1 d . . .
C311 C 0.2775(2) -0.00289(13) 0.4474(4) 0.0504(12) Uani 1 1 d . . .
H311 H 0.2713 -0.0147 0.5157 0.061 Uiso 1 1 calc R . .
C312 C 0.3248(2) -0.07010(12) 0.4131(5) 0.0539(13) Uani 1 1 d . . .
O33 O 0.35205(16) -0.09115(10) 0.3509(4) 0.0689(12) Uani 1 1 d . . .
O34 O 0.32034(14) -0.08403(9) 0.5056(3) 0.0534(8) 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
_geom_angle_publ_flag
N11 Zn1 Zn2 177.56(7) . . ?
O11 Zn1 Zn2 79.61(8) . . ?
O11 Zn1 N11 102.20(11) . . yes
O11 Zn1 O14 162.21(11) . 4_454 yes
O14 Zn1 Zn2 82.61(7) 4_454 . ?
O14 Zn1 N11 95.58(11) 4_454 . yes
O21 Zn1 Zn2 78.30(8) . . ?
O21 Zn1 N11 100.01(10) . . yes
O21 Zn1 O11 89.33(12) . . yes
O21 Zn1 O14 87.56(11) . 4_454 yes
O21 Zn1 O31 161.76(10) . . yes
O31 Zn1 Zn2 83.46(7) . . ?
O31 Zn1 N11 98.23(10) . . yes
O31 Zn1 O11 86.84(12) . . yes
O31 Zn1 O14 90.67(11) . 4_454 ?
N21 Zn2 Zn1 176.34(7) . . ?
O12 Zn2 Zn1 82.73(8) . . ?
O12 Zn2 N21 96.93(11) . . yes
O12 Zn2 O13 161.61(11) . 4_454 yes
O13 Zn2 Zn1 78.94(8) 4_454 . ?
O13 Zn2 N21 101.45(10) 4_454 . yes
O22 Zn2 Zn1 83.46(8) . . ?
O22 Zn2 N21 100.19(11) . . yes
O22 Zn2 O12 88.95(12) . . yes
O22 Zn2 O13 87.51(13) . 4_454 yes
O22 Zn2 O32 161.55(11) . . yes
O32 Zn2 Zn1 78.12(7) . . ?
O32 Zn2 N21 98.23(10) . . yes
O32 Zn2 O12 87.60(11) . . yes
O32 Zn2 O13 90.07(12) . 4_454 yes
O24 Zn3 N12 111.49(12) 2_565 . yes
O24 Zn3 O42 97.40(13) 2_565 . yes
O24 Zn3 O43 127.92(13) 2_565 1_554 yes
O42 Zn3 N12 90.36(10) . . yes
O43 Zn3 N12 94.05(10) 1_554 . yes
O43 Zn3 O42 128.12(11) 1_554 . yes
N22 Zn4 O1 170.44(13) 4_455 . yes
N22 Zn4 O33 101.12(12) 4_455 3_455 yes
O41 Zn4 O1 84.27(13) . . yes
O41 Zn4 N22 91.87(10) . 4_455 yes
O41 Zn4 O44 120.47(11) . 1_554 yes
O41 Zn4 O33 149.70(12) . 3_455 yes
O41 Zn4 O34 92.04(12) . 3_455 yes
O44 Zn4 O1D 86.15(11) 1_554 . yes
O44 Zn4 N22 88.29(10) 1_554 4_455 yes
O44 Zn4 O33 87.48(11) 1_554 3_455 yes
O44 Zn4 O34 146.73(12) 1_554 3_455 yes
O33 Zn4 O1D 86.41(15) 3_455 . yes
O34 Zn4 O1D 90.66(13) 3_455 . yes
O34 Zn4 N22 98.23(12) 3_455 4_455 yes
O34 Zn4 O33 59.26(12) 3_455 3_455 yes
C1D O1D Zn4 120.5(3) . . ?
O1D C1D H1 117.8 . . ?
O1D C1D N1D 124.4(4) . . ?
N1D C1D H1 117.8 . . ?
C1D N1D C2D 120.0(5) . . ?
C1D N1D C3D 123.3(4) . . ?
C3D N1D C2D 116.6(5) . . ?
N1D C2D H2A 109.5 . . ?
N1D C2D H2B 109.5 . . ?
N1D C2D H2C 109.5 . . ?
H2A C2D H2B 109.5 . . ?
H2A C2D H2C 109.5 . . ?
H2B C2D H2C 109.5 . . ?
N1D C3D H3A 109.5 . . ?
N1D C3D H3B 109.5 . . ?
N1D C3D H3C 109.5 . . ?
H3A C3D H3B 109.5 . . ?
H3A C3D H3C 109.5 . . ?
H3B C3D H3C 109.5 . . ?
C11 N11 Zn1 110.31(17) . . ?
C11 N11 C12 108.5(3) . . ?
C11 N11 C13 108.0(2) . . ?
C12 N11 Zn1 108.4(2) . . ?
C13 N11 Zn1 113.3(2) . . ?
C13 N11 C12 108.2(3) . . ?
C11 N12 Zn3 111.04(17) . . ?
C11 N12 C14 107.7(2) . . ?
C11 N12 C16 108.8(3) . . ?
C14 N12 Zn3 110.5(2) . . ?
C16 N12 Zn3 110.2(2) . . ?
C16 N12 C14 108.4(3) . . ?
C12 N13 C14 108.4(3) . . ?
C12 N13 C15 108.6(4) . . ?
C15 N13 C14 109.3(4) . . ?
C15 N14 C13 108.8(3) . . ?
C15 N14 C16 110.0(4) . . ?
C16 N14 C13 108.5(3) . . ?
N11 C11 H11A 109.3 . . ?
N11 C11 H11B 109.3 . . ?
N12 C11 N11 111.4(2) . . ?
N12 C11 H11A 109.3 . . ?
N12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N11 C12 H12A 109.4 . . ?
N11 C12 H12B 109.4 . . ?
N13 C12 N11 111.3(3) . . ?
N13 C12 H12A 109.4 . . ?
N13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N11 C13 H13A 109.6 . . ?
N11 C13 H13B 109.6 . . ?
N14 C13 N11 110.5(3) . . ?
N14 C13 H13A 109.6 . . ?
N14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N12 C14 H14A 109.6 . . ?
N12 C14 H14B 109.6 . . ?
N13 C14 N12 110.5(3) . . ?
N13 C14 H14A 109.6 . . ?
N13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N13 C15 H15A 109.1 . . ?
N13 C15 H15B 109.1 . . ?
N14 C15 N13 112.5(3) . . ?
N14 C15 H15A 109.1 . . ?
N14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N12 C16 H16A 109.5 . . ?
N12 C16 H16B 109.5 . . ?
N14 C16 N12 110.9(3) . . ?
N14 C16 H16A 109.5 . . ?
N14 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C21 N21 Zn2 109.69(17) . . ?
C21 N21 C23 107.8(2) . . ?
C22 N21 Zn2 109.6(2) . . ?
C22 N21 C21 108.2(2) . . ?
C22 N21 C23 107.5(3) . . ?
C23 N21 Zn2 113.8(2) . . ?
C21 N22 Zn4 111.00(17) . 4_554 ?
C21 N22 C24 108.0(2) . . ?
C21 N22 C26 106.6(3) . . ?
C24 N22 Zn4 112.6(2) . 4_554 ?
C24 N22 C26 108.4(3) . . ?
C26 N22 Zn4 110.0(2) . 4_554 ?
C22 N23 C24 109.5(3) . . ?
C22 N23 C25 107.8(4) . . ?
C24 N23 C25 108.0(3) . . ?
C23 N24 C25 108.6(3) . . ?
C23 N24 C26 109.4(3) . . ?
C25 N24 C26 107.9(3) . . ?
N21 C21 H21A 109.3 . . ?
N21 C21 H21B 109.3 . . ?
N22 C21 N21 111.6(2) . . ?
N22 C21 H21A 109.3 . . ?
N22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N21 C22 H22A 109.2 . . ?
N21 C22 H22B 109.2 . . ?
N23 C22 N21 112.2(3) . . ?
N23 C22 H22A 109.2 . . ?
N23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N21 C23 H23A 109.2 . . ?
N21 C23 H23B 109.2 . . ?
N24 C23 N21 112.0(3) . . ?
N24 C23 H23A 109.2 . . ?
N24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N22 C24 H24A 109.2 . . ?
N22 C24 H24B 109.2 . . ?
N23 C24 N22 112.0(3) . . ?
N23 C24 H24A 109.2 . . ?
N23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N23 C25 H25A 109.1 . . ?
N23 C25 H25B 109.1 . . ?
N24 C25 N23 112.3(3) . . ?
N24 C25 H25A 109.1 . . ?
N24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
N22 C26 H26A 109.2 . . ?
N22 C26 H26B 109.2 . . ?
N24 C26 N22 112.2(3) . . ?
N24 C26 H26A 109.2 . . ?
N24 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C101 O11 Zn1 128.0(2) . . ?
C101 O12 Zn2 124.0(3) . . ?
O11 C101 C102 116.3(3) . . ?
O12 C101 O11 125.4(3) . . ?
O12 C101 C102 118.3(3) . . ?
C103 C102 C101 120.9(3) . . ?
C103 C102 C107 120.4(3) . . ?
C107 C102 C101 118.8(3) . . ?
C102 C103 H103 119.3 . . ?
C102 C103 C104 121.3(3) . . ?
C104 C103 H103 119.3 . . ?
C105 C104 C103 118.8(3) . . ?
C108 C104 C103 122.4(3) . . ?
C108 C104 C105 118.8(3) . . ?
C104 C105 C106 118.9(2) . . ?
C104 C105 C111 119.3(2) . . ?
C111 C105 C106 121.8(3) . . ?
C105 C106 H106 119.9 . . ?
C107 C106 C105 120.2(4) . . ?
C107 C106 H106 119.9 . . ?
C102 C107 H107 119.8 . . ?
C106 C107 C102 120.3(4) . . ?
C106 C107 H107 119.8 . . ?
C104 C108 H108 119.5 . . ?
C109 C108 C104 121.0(4) . . ?
C109 C108 H108 119.5 . . ?
C108 C109 H109 119.3 . . ?
C108 C109 C110 121.5(4) . . ?
C110 C109 H109 119.3 . . ?
C109 C110 C112 119.8(3) . . ?
C111 C110 C109 118.0(3) . . ?
C111 C110 C112 122.1(3) . . ?
C105 C111 H111 119.3 . . ?
C110 C111 C105 121.3(3) . . ?
C110 C111 H111 119.3 . . ?
O13 C112 C110 116.8(3) . . ?
O13 C112 O14 125.8(3) . . ?
O14 C112 C110 117.4(3) . . ?
C112 O13 Zn2 129.2(2) . 4 ?
C112 O14 Zn1 122.8(2) . 4 ?
C201 O21 Zn1 129.3(2) . . ?
C201 O22 Zn2 122.4(2) . . ?
O21 C201 O22 125.8(3) . . ?
O21 C201 C202 117.3(3) . . ?
O22 C201 C202 116.9(3) . . ?
C203 C202 C201 119.3(3) . . ?
C207 C202 C201 119.8(3) . . ?
C207 C202 C203 120.8(3) . . ?
C202 C203 H203 120.4 . . ?
C204 C203 C202 119.3(4) . . ?
C204 C203 H203 120.4 . . ?
C203 C204 H204 119.4 . . ?
C203 C204 C205 121.3(4) . . ?
C205 C204 H204 119.4 . . ?
C204 C205 C208 120.9(4) . . ?
C206 C205 C204 119.0(3) . . ?
C206 C205 C208 120.1(4) . . ?
C205 C206 C207 119.1(3) . . ?
C205 C206 C211 118.3(3) . . ?
C211 C206 C207 122.5(4) . . ?
C202 C207 C206 120.6(3) . . ?
C202 C207 H207 119.7 . . ?
C206 C207 H207 119.7 . . ?
C205 C208 H208 120.1 . . ?
C209 C208 C205 119.9(4) . . ?
C209 C208 H208 120.1 . . ?
C208 C209 C210 120.2(3) . . ?
C208 C209 C212 118.6(4) . . ?
C210 C209 C212 121.1(4) . . ?
C209 C210 H210 119.8 . . ?
C211 C210 C209 120.3(4) . . ?
C211 C210 H210 119.8 . . ?
C206 C211 H211 119.5 . . ?
C210 C211 C206 121.0(4) . . ?
C210 C211 H211 119.5 . . ?
C209 C212 Zn3 157.6(4) . 2_564 ?
O23 C212 Zn3 79.5(3) . 2_564 ?
O23 C212 C209 119.1(4) . . ?
O24 C212 Zn3 46.2(2) . 2_564 ?
O24 C212 C209 116.4(4) . . ?
O24 C212 O23 124.4(4) . . ?
C212 O24 Zn3 106.6(3) . 2_564 ?
C301 O31 Zn1 122.6(2) . . ?
C401 O41 Zn4 126.0(2) . . ?
C401 O42 Zn3 135.8(2) . . ?
O41 C401 O42 124.6(3) . . ?
O41 C401 C402 117.2(3) . . ?
O42 C401 C402 118.2(3) . . ?
C403 C402 C401 119.8(3) . . ?
C403 C402 C407 120.7(3) . . ?
C407 C402 C401 119.5(3) . . ?
C402 C403 H403 119.8 . . ?
C402 C403 C404 120.5(3) . . ?
C404 C403 H403 119.8 . . ?
C403 C404 C405 118.9(3) . . ?
C408 C404 C403 122.2(3) . . ?
C408 C404 C405 118.8(3) . . ?
C406 C405 C404 119.2(3) . . ?
C411 C405 C404 118.7(2) . . ?
C411 C405 C406 122.1(3) . . ?
C405 C406 H406 120.0 . . ?
C407 C406 C405 120.0(3) . . ?
C407 C406 H406 120.0 . . ?
C402 C407 H407 119.7 . . ?
C406 C407 C402 120.6(3) . . ?
C406 C407 H407 119.7 . . ?
C404 C408 H408 119.3 . . ?
C409 C408 C404 121.4(4) . . ?
C409 C408 H408 119.3 . . ?
C408 C409 H409 120.2 . . ?
C408 C409 C410 119.7(3) . . ?
C410 C409 H409 120.2 . . ?
C409 C410 C412 119.5(3) . . ?
C411 C410 C409 120.0(3) . . ?
C411 C410 C412 120.6(3) . . ?
C405 C411 H411 119.3 . . ?
C410 C411 C405 121.4(3) . . ?
C410 C411 H411 119.3 . . ?
O43 C412 C410 116.2(3) . . ?
O44 C412 C410 119.2(3) . . ?
O44 C412 O43 124.5(3) . . ?
C412 O43 Zn3 122.0(2) . 1_556 ?
C412 O44 Zn4 133.2(2) . 1_556 ?
C301 O32 Zn2 129.2(2) . . ?
O31 C301 O32 126.0(3) . . ?
O31 C301 C302 117.3(3) . . ?
O32 C301 C302 116.7(3) . . ?
C303 C302 C301 120.6(3) . . ?
C303 C302 C307 119.0(3) . . ?
C307 C302 C301 120.4(3) . . ?
C302 C303 H303 119.6 . . ?
C302 C303 C304 120.8(3) . . ?
C304 C303 H303 119.6 . . ?
C303 C304 C308 120.9(3) . . ?
C305 C304 C303 119.8(3) . . ?
C305 C304 C308 119.3(3) . . ?
C304 C305 C306 119.0(3) . . ?
C304 C305 C311 118.2(4) . . ?
C306 C305 C311 122.7(4) . . ?
C305 C306 H306 119.6 . . ?
C307 C306 C305 120.7(4) . . ?
C307 C306 H306 119.6 . . ?
C302 C307 H307 119.7 . . ?
C306 C307 C302 120.6(4) . . ?
C306 C307 H307 119.7 . . ?
C304 C308 H308 119.9 . . ?
C309 C308 C304 120.2(4) . . ?
C309 C308 H308 119.9 . . ?
C308 C309 H309 119.5 . . ?
C308 C309 C310 120.9(4) . . ?
C310 C309 H309 119.5 . . ?
C309 C310 C312 120.4(4) . . ?
C311 C310 C309 119.4(4) . . ?
C311 C310 C312 119.7(4) . . ?
C305 C311 H311 119.1 . . ?
C310 C311 C305 121.8(4) . . ?
C310 C311 H311 119.1 . . ?
C310 C312 Zn4 164.7(3) . 3_545 ?
O33 C312 Zn4 63.6(2) . 3_545 ?
O33 C312 C310 119.3(5) . . ?
O34 C312 Zn4 57.1(2) . 3_545 ?
O34 C312 C310 120.9(4) . . ?
O34 C312 O33 119.6(4) . . ?
C312 O33 Zn4 86.2(3) . 3_545 ?
C312 O34 Zn4 93.4(3) . 3_545 ?
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 Zn2 2.8730(3) . ?
Zn1 N11 2.073(3) . yes
Zn1 O11 2.033(3) . yes
Zn1 O14 2.055(2) 4_454 yes
Zn1 O21 2.020(2) . yes
Zn1 O31 2.031(2) . yes
Zn2 N21 2.067(3) . yes
Zn2 O12 2.039(3) . yes
Zn2 O13 2.040(3) 4_454 yes
Zn2 O22 2.011(2) . yes
Zn2 O32 2.029(2) . yes
Zn3 N12 2.150(3) . yes
Zn3 O24 1.934(3) 2_565 yes
Zn3 O42 1.982(2) . yes
Zn3 O43 1.949(2) 1_554 yes
Zn4 O1D 2.282(4) . yes
Zn4 N22 2.184(3) 4_455 yes
Zn4 O41 1.993(2) . yes
Zn4 O44 2.002(2) 1_554 yes
Zn4 O33 2.259(4) 3_455 yes
Zn4 O34 2.118(3) 3_455 yes
O1D C1D 1.223(5) . ?
C1D H1 0.9500 . ?
C1D N1D 1.306(5) . ?
N1D C2D 1.488(6) . ?
N1D C3D 1.431(8) . ?
C2D H2A 0.9800 . ?
C2D H2B 0.9800 . ?
C2D H2C 0.9800 . ?
C3D H3A 0.9800 . ?
C3D H3B 0.9800 . ?
C3D H3C 0.9800 . ?
N11 C11 1.486(4) . ?
N11 C12 1.497(4) . ?
N11 C13 1.487(4) . ?
N12 C11 1.471(4) . ?
N12 C14 1.507(5) . ?
N12 C16 1.485(4) . ?
N13 C12 1.449(5) . ?
N13 C14 1.479(5) . ?
N13 C15 1.468(8) . ?
N14 C13 1.482(5) . ?
N14 C15 1.431(8) . ?
N14 C16 1.469(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N21 C21 1.492(4) . ?
N21 C22 1.487(4) . ?
N21 C23 1.505(4) . ?
N22 Zn4 2.184(3) 4_554 ?
N22 C21 1.485(4) . ?
N22 C24 1.495(4) . ?
N22 C26 1.501(4) . ?
N23 C22 1.449(5) . ?
N23 C24 1.450(4) . ?
N23 C25 1.501(7) . ?
N24 C23 1.438(5) . ?
N24 C25 1.463(7) . ?
N24 C26 1.466(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O11 C101 1.271(5) . ?
O12 C101 1.260(4) . ?
C101 C102 1.509(4) . ?
C102 C103 1.333(5) . ?
C102 C107 1.411(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.431(5) . ?
C104 C105 1.404(3) . ?
C104 C108 1.398(6) . ?
C105 C106 1.421(5) . ?
C105 C111 1.413(4) . ?
C106 H106 0.9500 . ?
C106 C107 1.375(5) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C108 C109 1.362(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.411(5) . ?
C110 C111 1.378(5) . ?
C110 C112 1.494(4) . ?
C111 H111 0.9500 . ?
C112 O13 1.236(4) . ?
C112 O14 1.262(4) . ?
O13 Zn2 2.040(3) 4 ?
O14 Zn1 2.055(2) 4 ?
O21 C201 1.247(4) . ?
O22 C201 1.268(4) . ?
C201 C202 1.515(4) . ?
C202 C203 1.409(6) . ?
C202 C207 1.355(5) . ?
C203 H203 0.9500 . ?
C203 C204 1.374(6) . ?
C204 H204 0.9500 . ?
C204 C205 1.408(7) . ?
C205 C206 1.402(6) . ?
C205 C208 1.413(5) . ?
C206 C207 1.423(4) . ?
C206 C211 1.405(6) . ?
C207 H207 0.9500 . ?
C208 H208 0.9500 . ?
C208 C209 1.364(7) . ?
C209 C210 1.400(7) . ?
C209 C212 1.525(5) . ?
C210 H210 0.9500 . ?
C210 C211 1.367(5) . ?
C211 H211 0.9500 . ?
C212 Zn3 2.567(4) 2_564 ?
C212 O23 1.258(6) . ?
C212 O24 1.225(6) . ?
O24 Zn3 1.933(3) 2_564 ?
O31 C301 1.248(4) . ?
O41 C401 1.247(4) . ?
O42 C401 1.258(4) . ?
C401 C402 1.504(4) . ?
C402 C403 1.359(5) . ?
C402 C407 1.425(5) . ?
C403 H403 0.9500 . ?
C403 C404 1.426(5) . ?
C404 C405 1.430(3) . ?
C404 C408 1.414(5) . ?
C405 C406 1.425(5) . ?
C405 C411 1.401(4) . ?
C406 H406 0.9500 . ?
C406 C407 1.369(5) . ?
C407 H407 0.9500 . ?
C408 H408 0.9500 . ?
C408 C409 1.364(5) . ?
C409 H409 0.9500 . ?
C409 C410 1.420(5) . ?
C410 C411 1.377(5) . ?
C410 C412 1.483(4) . ?
C411 H411 0.9500 . ?
C412 O43 1.268(4) . ?
C412 O44 1.264(4) . ?
O43 Zn3 1.949(2) 1_556 ?
O44 Zn4 2.002(2) 1_556 ?
O32 C301 1.253(4) . ?
C301 C302 1.488(4) . ?
C302 C303 1.381(5) . ?
C302 C307 1.417(5) . ?
C303 H303 0.9500 . ?
C303 C304 1.409(4) . ?
C304 C305 1.401(5) . ?
C304 C308 1.425(5) . ?
C305 C306 1.410(6) . ?
C305 C311 1.427(5) . ?
C306 H306 0.9500 . ?
C306 C307 1.370(6) . ?
C307 H307 0.9500 . ?
C308 H308 0.9500 . ?
C308 C309 1.370(6) . ?
C309 H309 0.9500 . ?
C309 C310 1.402(7) . ?
C310 C311 1.359(6) . ?
C310 C312 1.486(5) . ?
C311 H311 0.9500 . ?
C312 Zn4 2.517(4) 3_545 ?
C312 O33 1.269(6) . ?
C312 O34 1.239(6) . ?
O33 Zn4 2.259(4) 3_545 ?
O34 Zn4 2.118(3) 3_545 ?
