#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/96/4329670.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_4329670
loop_
_publ_author_name
'Ya-Qian Lan'
'Hai-Long Jiang'
'Shun-Li Li'
'Qiang Xu'
_publ_section_title
;
 Solvent-Induced Controllable Synthesis, Single-Crystal to Single-Crystal
 Transformation and Encapsulation of Alq3 for Modulated Luminescence in
 (4,8)-Connected Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7484
_journal_page_last               7491
_journal_paper_doi               10.1021/ic202635a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C84 H80 N2 O53 Zn10'
_chemical_formula_weight         2619.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.883(2)
_cell_length_b                   21.883(2)
_cell_length_c                   40.1840(17)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.01
_cell_volume                     19243(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.1040
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            97830
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.904
_exptl_crystal_description       block
_exptl_crystal_F_000             5288
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1272
_refine_ls_number_reflns         34104
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0272P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                20443
_reflns_number_total             34104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202635a_si_002_8.cif
_cod_data_source_block           4
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4329670
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.18185(3) 0.01029(2) 0.285765(14) 0.04144(15) Uani 1 1 d .
Zn2 Zn 0.26248(3) 0.06897(2) 0.464847(13) 0.03872(15) Uani 1 1 d .
Zn3 Zn 0.22033(3) -0.34323(3) 0.289752(15) 0.05137(18) Uani 1 1 d .
Zn4 Zn 0.19345(3) -0.01765(3) 0.525363(14) 0.04906(17) Uani 1 1 d .
Zn5 Zn 0.25956(3) 0.08619(3) 0.226112(15) 0.05067(17) Uani 1 1 d .
Zn6 Zn 0.19075(3) 0.57237(3) 0.489544(13) 0.04202(15) Uani 1 1 d .
Zn7 Zn 0.62981(3) 0.03331(3) 0.467050(19) 0.0654(2) Uani 1 1 d D
Zn8 Zn 0.20024(3) -0.46973(3) 0.244382(16) 0.0640(2) Uani 1 1 d .
Zn9 Zn 0.34440(3) -0.39563(3) 0.255542(16) 0.05781(19) Uani 1 1 d .
Zn10 Zn 0.74917(4) 0.07701(3) 0.51151(2) 0.0956(3) Uani 1 1 d .
C1 C 0.1226(3) 0.0731(3) 0.23076(15) 0.0575(15) Uani 1 1 d .
C2 C 0.2728(2) -0.0451(2) 0.24283(14) 0.0487(14) Uani 1 1 d .
C3 C 0.2765(3) 0.1184(2) 0.28970(17) 0.0562(15) Uani 1 1 d .
C4 C 0.3019(2) 0.1476(2) 0.31967(14) 0.0502(14) Uani 1 1 d .
C5 C 0.2899(2) 0.1242(3) 0.35101(16) 0.0651(17) Uani 1 1 d .
H5 H 0.2626 0.0918 0.3528 0.078 Uiso 1 1 calc R
C6 C 0.3157(3) 0.1461(3) 0.37888(14) 0.0581(16) Uani 1 1 d .
C7 C 0.3552(3) 0.1976(3) 0.37739(14) 0.0641(17) Uani 1 1 d .
H7 H 0.3718 0.2140 0.3967 0.077 Uiso 1 1 calc R
C8 C 0.3687(2) 0.2234(2) 0.34605(13) 0.0445(13) Uani 1 1 d .
C9 C 0.3412(2) 0.1952(3) 0.31734(14) 0.0587(16) Uani 1 1 d .
H9 H 0.3507 0.2104 0.2964 0.070 Uiso 1 1 calc R
C10 C 0.4418(2) 0.2868(2) 0.36863(12) 0.0476(14) Uani 1 1 d .
H10A H 0.4644 0.2513 0.3763 0.057 Uiso 1 1 calc R
H10B H 0.4165 0.3013 0.3868 0.057 Uiso 1 1 calc R
C11 C 0.4860(2) 0.3366(2) 0.35803(12) 0.0400(13) Uani 1 1 d .
C12 C 0.5307(2) 0.3485(2) 0.38710(11) 0.0406(13) Uani 1 1 d .
H12A H 0.5607 0.3791 0.3809 0.049 Uiso 1 1 calc R
H12B H 0.5088 0.3628 0.4066 0.049 Uiso 1 1 calc R
C13 C 0.5218(2) 0.3177(2) 0.32778(12) 0.0427(13) Uani 1 1 d .
H13A H 0.5447 0.2807 0.3325 0.051 Uiso 1 1 calc R
H13B H 0.4942 0.3094 0.3095 0.051 Uiso 1 1 calc R
C14 C 0.5984(2) 0.2888(2) 0.42049(13) 0.0439(13) Uani 1 1 d .
C15 C 0.6224(2) 0.3382(2) 0.43703(13) 0.0521(15) Uani 1 1 d .
H15 H 0.6119 0.3778 0.4309 0.063 Uiso 1 1 calc R
C16 C 0.6636(2) 0.3274(2) 0.46375(13) 0.0423(13) Uani 1 1 d .
C17 C 0.6778(2) 0.2707(2) 0.47430(12) 0.0469(14) Uani 1 1 d .
H17 H 0.7051 0.2648 0.4917 0.056 Uiso 1 1 calc R
C18 C 0.6508(3) 0.2217(2) 0.45868(16) 0.0630(17) Uani 1 1 d .
C19 C 0.6112(2) 0.2311(2) 0.43200(13) 0.0508(15) Uani 1 1 d .
H19 H 0.5930 0.1976 0.4218 0.061 Uiso 1 1 calc R
C20 C 0.6643(3) 0.1577(2) 0.47049(15) 0.0584(16) Uani 1 1 d .
C21 C 0.3925(2) -0.1463(2) 0.20474(12) 0.0438(13) Uani 1 1 d .
C22 C 0.3589(2) -0.0952(2) 0.21270(12) 0.0481(14) Uani 1 1 d .
H22 H 0.3685 -0.0576 0.2032 0.058 Uiso 1 1 calc R
C23 C 0.3105(2) -0.1000(2) 0.23497(12) 0.0487(14) Uani 1 1 d .
C24 C 0.2973(2) -0.1571(2) 0.24902(12) 0.0474(14) Uani 1 1 d .
H24 H 0.2641 -0.1616 0.2633 0.057 Uiso 1 1 calc R
C25 C 0.3335(2) -0.2060(2) 0.24158(12) 0.0411(13) Uani 1 1 d .
C26 C 0.3815(2) -0.2007(2) 0.21982(13) 0.0488(14) Uani 1 1 d .
H26 H 0.4063 -0.2343 0.2154 0.059 Uiso 1 1 calc R
C27 C 0.3194(3) -0.2665(2) 0.25550(13) 0.0499(14) Uani 1 1 d .
C29 C 0.3121(3) -0.4223(2) 0.32370(13) 0.0490(14) Uani 1 1 d .
C30 C 0.3261(2) -0.4595(2) 0.35507(12) 0.0404(13) Uani 1 1 d .
C31 C 0.3683(2) -0.5040(2) 0.35262(12) 0.0449(13) Uani 1 1 d .
H31 H 0.3890 -0.5099 0.3327 0.054 Uiso 1 1 calc R
C32 C 0.3812(2) 0.4583(2) 0.38012(12) 0.0514(15) Uani 1 1 d .
C33 C 0.4504(2) 0.3942(2) 0.35137(12) 0.0430(13) Uani 1 1 d .
H33A H 0.4778 0.4267 0.3446 0.052 Uiso 1 1 calc R
H33B H 0.4210 0.3873 0.3337 0.052 Uiso 1 1 calc R
C34 C 0.3527(2) 0.4723(2) 0.41047(12) 0.0539(15) Uani 1 1 d .
H34 H 0.3623 0.4499 0.4295 0.065 Uiso 1 1 calc R
C35 C 0.3111(2) 0.5186(2) 0.41213(11) 0.0444(13) Uani 1 1 d .
C36 C 0.2976(2) -0.4479(2) 0.38540(12) 0.0459(14) Uani 1 1 d .
H36 H 0.2690 -0.4167 0.3870 0.055 Uiso 1 1 calc R
C37 C 0.2791(2) 0.5282(3) 0.44521(14) 0.0502(15) Uani 1 1 d .
C38 C -0.1072(3) 0.0775(3) 0.22037(16) 0.0758(19) Uani 1 1 d .
C39 C 0.2263(4) -0.5034(3) 0.17856(16) 0.092(2) Uani 1 1 d .
C40 C 0.2196(3) -0.5427(3) 0.14789(14) 0.0637(17) Uani 1 1 d .
C41 C 0.2548(3) -0.5331(2) 0.11935(14) 0.0636(17) Uani 1 1 d .
H41 H 0.2855 -0.5037 0.1196 0.076 Uiso 1 1 calc R
C42 C 0.2451(2) -0.5650(2) 0.09222(12) 0.0469(13) Uani 1 1 d .
C43 C 0.2811(3) -0.5509(2) 0.06131(13) 0.0484(15) Uani 1 1 d .
C44 C 0.5517(3) -0.0512(3) 0.49898(14) 0.0534(15) Uani 1 1 d .
C45 C 0.2047(3) -0.6123(2) 0.09135(12) 0.0593(16) Uani 1 1 d .
H45 H 0.1992 -0.6346 0.0719 0.071 Uiso 1 1 calc R
C46 C 0.1716(3) -0.6272(2) 0.11978(14) 0.0615(17) Uani 1 1 d .
C47 C 0.1771(3) -0.5902(2) 0.14804(12) 0.0583(16) Uani 1 1 d .
H47 H 0.1528 -0.5972 0.1666 0.070 Uiso 1 1 calc R
C48 C 0.1146(2) 0.2932(2) 0.09532(12) 0.0473(14) Uani 1 1 d .
H48A H 0.1478 0.2658 0.0897 0.057 Uiso 1 1 calc R
H48B H 0.1063 0.3191 0.0762 0.057 Uiso 1 1 calc R
C49 C 0.0574(2) 0.2568(2) 0.10480(11) 0.0388(13) Uani 1 1 d .
C50 C 0.0726(2) 0.2153(2) 0.13281(13) 0.0457(13) Uani 1 1 d .
H50A H 0.1044 0.1869 0.1261 0.055 Uiso 1 1 calc R
H50B H 0.0874 0.2387 0.1516 0.055 Uiso 1 1 calc R
C51 C 0.0205(3) 0.1495(2) 0.17021(13) 0.0505(14) Uani 1 1 d .
C52 C 0.0722(2) 0.1285(2) 0.18657(14) 0.0490(14) Uani 1 1 d .
H52 H 0.1108 0.1384 0.1786 0.059 Uiso 1 1 calc R
C53 C 0.0664(2) 0.0938(2) 0.21385(13) 0.0443(13) Uani 1 1 d .
C54 C 0.0098(2) 0.0760(2) 0.22641(13) 0.0576(15) Uani 1 1 d .
H54 H 0.0070 0.0518 0.2454 0.069 Uiso 1 1 calc R
C55 C -0.0440(2) 0.0961(2) 0.20932(13) 0.0497(14) Uani 1 1 d .
C56 C -0.0378(2) 0.1321(2) 0.18127(14) 0.0563(16) Uani 1 1 d .
H56 H -0.0723 0.1449 0.1697 0.068 Uiso 1 1 calc R
C57 C -0.0071(2) -0.2017(2) 0.38405(12) 0.0492(14) Uani 1 1 d .
H57A H 0.0273 -0.2256 0.3762 0.059 Uiso 1 1 calc R
H57B H -0.0213 -0.1760 0.3659 0.059 Uiso 1 1 calc R
C58 C 0.0548(2) -0.1209(2) 0.40552(14) 0.0540(15) Uani 1 1 d .
C59 C 0.0756(2) -0.1039(2) 0.37420(13) 0.0544(15) Uani 1 1 d .
H59 H 0.0604 -0.1237 0.3554 0.065 Uiso 1 1 calc R
C60 C 0.1178(3) -0.0588(2) 0.37062(13) 0.0524(15) Uani 1 1 d .
C61 C 0.1377(3) -0.0405(3) 0.33676(17) 0.0672(19) Uani 1 1 d .
C62 C 0.1444(3) -0.0339(2) 0.39766(14) 0.0581(16) Uani 1 1 d .
H62 H 0.1735 -0.0033 0.3951 0.070 Uiso 1 1 calc R
C63 C 0.1281(3) -0.0544(2) 0.43029(13) 0.0523(15) Uani 1 1 d .
C64 C 0.0821(2) -0.0956(2) 0.43325(12) 0.0497(14) Uani 1 1 d .
H64 H 0.0688 -0.1071 0.4543 0.060 Uiso 1 1 calc R
C65 C 0.1574(3) -0.0275(3) 0.45923(16) 0.0665(17) Uani 1 1 d .
C66 C 0.1918(3) 0.1172(2) 0.51932(15) 0.0519(15) Uani 1 1 d .
C67 C 0.3036(3) 0.1244(3) 0.4157(2) 0.074(2) Uani 1 1 d .
C68 C 0.3238(3) -0.0209(3) 0.50280(15) 0.0589(16) Uani 1 1 d .
C69 C 0.3803(2) -0.0547(2) 0.51134(13) 0.0510(14) Uani 1 1 d .
C70 C 0.3761(2) -0.1053(2) 0.53306(13) 0.0526(14) Uani 1 1 d .
H70 H 0.3383 -0.1164 0.5418 0.063 Uiso 1 1 calc R
C71 C 0.4269(3) -0.1377(2) 0.54136(13) 0.0513(15) Uani 1 1 d .
C72 C 0.4665(2) -0.2198(2) 0.57443(12) 0.0441(14) Uani 1 1 d .
H72A H 0.4999 -0.1933 0.5810 0.053 Uiso 1 1 calc R
H72B H 0.4807 -0.2471 0.5571 0.053 Uiso 1 1 calc R
C73 C 0.4848(2) -0.1219(2) 0.52964(13) 0.0513(14) Uani 1 1 d .
H73 H 0.5190 -0.1447 0.5356 0.062 Uiso 1 1 calc R
C74 C 0.4906(2) -0.0714(2) 0.50897(12) 0.0448(13) Uani 1 1 d .
C75 C 0.4408(2) -0.0381(2) 0.50063(11) 0.0435(14) Uani 1 1 d .
H75 H 0.4458 -0.0034 0.4876 0.052 Uiso 1 1 calc R
O1 O 0.11762(16) 0.04197(16) 0.25753(10) 0.0632(11) Uani 1 1 d .
O2 O 0.17291(16) 0.09091(18) 0.21989(9) 0.0676(12) Uani 1 1 d .
O3 O 0.28690(17) 0.00284(16) 0.22861(9) 0.0603(11) Uani 1 1 d .
O4 O 0.23146(17) -0.05194(15) 0.26440(9) 0.0619(11) Uani 1 1 d .
O5 O 0.2385(2) 0.0800(2) 0.29203(11) 0.1049(17) Uani 1 1 d .
O6 O 0.29370(18) 0.13622(17) 0.26090(10) 0.0700(12) Uani 1 1 d .
O7 O 0.40437(16) 0.27056(15) 0.34102(8) 0.0487(9) Uani 1 1 d .
O8 O 0.56177(16) 0.36449(14) 0.31911(8) 0.0535(10) Uani 1 1 d .
O9 O 0.55998(16) 0.29161(14) 0.39388(9) 0.0547(10) Uani 1 1 d .
O10 O 0.35481(16) -0.30957(15) 0.24793(9) 0.0593(11) Uani 1 1 d .
O11 O 0.27459(18) -0.27059(14) 0.27553(9) 0.0648(11) Uani 1 1 d .
O12 O 0.62917(18) 0.11757(15) 0.45769(10) 0.0666(11) Uani 1 1 d .
O13 O 0.7036(2) 0.14939(17) 0.49027(12) 0.1047(19) Uani 1 1 d .
O14 O 0.24867(15) -0.39587(15) 0.24815(8) 0.0583(10) Uani 1 1 d .
O15 O 0.34488(17) -0.43310(17) 0.29889(8) 0.0632(11) Uani 1 1 d .
O16 O 0.27232(16) -0.38380(15) 0.32518(8) 0.0494(9) Uani 1 1 d .
O17 O 0.15105(18) -0.4047(2) 0.29774(10) 0.0793(13) Uani 1 1 d .
O18 O -0.11306(18) 0.0485(2) 0.24652(10) 0.0828(14) Uani 1 1 d .
O19 O 0.1925(2) -0.5151(2) 0.20303(10) 0.0912(15) Uani 1 1 d .
O20 O 0.2665(3) -0.4653(3) 0.17796(12) 0.162(3) Uani 1 1 d .
O21 O 0.55541(15) -0.00532(17) 0.48002(9) 0.0614(11) Uani 1 1 d .
O22 O 0.09870(16) 0.58126(15) 0.49086(9) 0.0564(10) Uani 1 1 d .
O23 O 0.67812(19) -0.01156(19) 0.43475(8) 0.0743(12) Uani 1 1 d .
O24 O 0.22922(15) 0.57844(15) 0.53450(8) 0.0516(9) Uani 1 1 d .
O25 O 0.17991(15) 0.47842(13) 0.49237(9) 0.0545(10) Uani 1 1 d .
O7W O 0.8040(4) 0.0745(5) 0.46867(19) 0.277(5) Uani 1 1 d .
O27 O 0.29733(17) 0.49614(17) 0.46980(9) 0.0682(11) Uani 1 1 d .
O28 O 0.7329(3) 0.1100(3) 0.56210(17) 0.177(3) Uiso 1 1 d D
O29 O 0.1966(2) 0.66463(16) 0.48640(10) 0.0803(13) Uani 1 1 d D
O4W O 0.2957(3) 0.1160(2) 0.18641(12) 0.135(2) Uani 1 1 d .
O3W O 0.4490(3) -0.3992(3) 0.26030(17) 0.178(3) Uani 1 1 d .
O32 O 0.3611(2) -0.4420(2) 0.21617(11) 0.1170(18) Uani 1 1 d .
O33 O 0.2270(3) -0.5314(2) 0.27848(13) 0.135(2) Uani 1 1 d .
O1W O 0.1854(2) -0.28660(19) 0.32964(11) 0.1000(15) Uani 1 1 d .
O2W O 0.1458(3) -0.2961(3) 0.25881(18) 0.176(3) Uani 1 1 d .
O36 O 0.23615(18) 0.56587(16) 0.44667(8) 0.0619(10) Uani 1 1 d .
O37 O 0.12987(18) -0.67160(16) 0.12255(8) 0.0640(11) Uani 1 1 d .
O38 O 0.42017(16) 0.41041(16) 0.38056(8) 0.0592(11) Uani 1 1 d .
O39 O 0.02042(16) 0.18359(17) 0.14155(9) 0.0618(11) Uani 1 1 d .
O41 O 0.1186(2) -0.0678(2) 0.31121(10) 0.0895(15) Uani 1 1 d .
O42 O 0.17118(19) 0.00437(18) 0.33378(9) 0.0717(12) Uani 1 1 d .
O43 O 0.14398(19) -0.04775(16) 0.48752(10) 0.0680(12) Uani 1 1 d .
O44 O 0.1943(2) 0.0133(2) 0.45496(10) 0.1009(16) Uani 1 1 d .
O5W O 0.1596(3) -0.0673(3) 0.56108(15) 0.189(3) Uani 1 1 d .
O46 O 0.17724(19) 0.06657(15) 0.53151(9) 0.0698(12) Uani 1 1 d .
O47 O 0.22663(17) 0.12739(15) 0.49604(10) 0.0652(12) Uani 1 1 d .
O48 O 0.27721(19) -0.0383(2) 0.51561(12) 0.0999(17) Uani 1 1 d .
O49 O 0.33043(15) 0.02401(16) 0.48394(9) 0.0548(10) Uani 1 1 d .
O50 O 0.2676(2) 0.0802(3) 0.41621(11) 0.1166(18) Uani 1 1 d .
O51 O 0.3258(3) 0.1420(3) 0.43865(12) 0.112(2) Uani 1 1 d .
O52 O 0.41493(16) -0.18427(16) 0.56293(9) 0.0626(11) Uani 1 1 d .
O53 O 0.01107(18) -0.16491(17) 0.41124(8) 0.0669(11) Uani 1 1 d .
N1 N 0.7217(12) 0.1471(9) 0.6146(4) 0.557(14) Uiso 1 1 d DU
C76 C 0.7272(14) 0.1582(9) 0.5852(4) 0.619(19) Uiso 1 1 d DU
C79 C 0.7064(13) 0.2205(7) 0.5680(6) 0.501(16) Uiso 1 1 d DU
C77 C 0.6840(16) 0.0893(12) 0.6247(7) 0.65(2) Uiso 1 1 d DU
C80 C 0.6410(14) 0.2047(15) 0.5547(9) 0.63(2) Uiso 1 1 d DU
C78 C 0.7334(8) 0.1916(7) 0.6410(4) 0.288(8) Uiso 1 1 d DU
C81 C 0.1888(14) 0.7169(9) 0.4685(6) 0.603(18) Uiso 1 1 d DU
N2 N 0.2245(12) 0.7568(9) 0.4783(7) 0.75(2) Uiso 1 1 d DU
C85 C 0.1616(12) 0.6892(11) 0.4078(6) 0.453(15) Uiso 1 1 d DU
C82 C 0.2035(19) 0.8046(14) 0.5015(8) 0.67(3) Uiso 1 1 d DU
C84 C 0.1443(10) 0.7179(12) 0.4389(5) 0.471(14) Uiso 1 1 d DU
C83 C 0.2896(13) 0.743(3) 0.4668(14) 0.96(4) Uiso 1 1 d DU
O6W O 0.5605(10) 0.0397(12) 0.4204(4) 0.706(17) Uiso 1 1 d 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
O1 Zn1 O4 113.47(16) . .
O1 Zn1 O42 121.17(17) . .
O4 Zn1 O42 117.28(16) . .
O1 Zn1 O5 104.66(18) . .
O4 Zn1 O5 104.26(18) . .
O42 Zn1 O5 90.01(18) . .
O1 Zn1 O41 94.89(15) . .
O4 Zn1 O41 90.65(16) . .
O42 Zn1 O41 57.80(15) . .
O5 Zn1 O41 147.76(17) . .
O1 Zn1 C61 110.9(2) . .
O4 Zn1 C61 105.33(17) . .
O42 Zn1 C61 28.38(18) . .
O5 Zn1 C61 118.4(2) . .
O41 Zn1 C61 29.42(16) . .
O49 Zn2 O47 112.68(16) . .
O49 Zn2 O44 110.29(19) . .
O47 Zn2 O44 103.32(19) . .
O49 Zn2 O50 114.27(19) . .
O47 Zn2 O50 125.2(2) . .
O44 Zn2 O50 85.4(2) . .
O49 Zn2 O51 93.97(18) . .
O47 Zn2 O51 94.54(17) . .
O44 Zn2 O51 140.70(19) . .
O50 Zn2 O51 55.99(18) . .
O49 Zn2 C67 106.52(19) . .
O47 Zn2 C67 109.6(2) . .
O44 Zn2 C67 114.6(2) . .
O50 Zn2 C67 29.7(2) . .
O51 Zn2 C67 26.35(17) . .
O16 Zn3 O17 91.02(15) . .
O16 Zn3 O11 102.05(15) . .
O17 Zn3 O11 166.60(16) . .
O16 Zn3 O14 98.71(14) . .
O17 Zn3 O14 89.06(14) . .
O11 Zn3 O14 91.82(13) . .
O16 Zn3 O1W 85.93(16) . .
O17 Zn3 O1W 89.91(16) . .
O11 Zn3 O1W 88.12(16) . .
O14 Zn3 O1W 175.26(16) . .
O16 Zn3 O2W 167.4(2) . .
O17 Zn3 O2W 81.61(19) . .
O11 Zn3 O2W 85.00(19) . .
O14 Zn3 O2W 91.4(2) . .
O1W Zn3 O2W 83.8(2) . .
O46 Zn4 O48 115.62(19) . .
O46 Zn4 O5W 112.1(3) . .
O48 Zn4 O5W 112.4(2) . .
O46 Zn4 O43 108.77(17) . .
O48 Zn4 O43 106.6(2) . .
O5W Zn4 O43 99.9(3) . .
O4W Zn5 O2 106.5(2) . .
O4W Zn5 O3 103.9(2) . .
O2 Zn5 O3 111.48(17) . .
O4W Zn5 O6 104.7(2) . .
O2 Zn5 O6 116.62(17) . .
O3 Zn5 O6 112.38(17) . .
O36 Zn6 O24 125.18(15) . .
O36 Zn6 O22 121.68(16) . .
O24 Zn6 O22 112.92(14) . .
O36 Zn6 O29 89.20(15) . .
O24 Zn6 O29 87.92(15) . .
O22 Zn6 O29 88.19(16) . .
O36 Zn6 O25 91.93(14) . .
O24 Zn6 O25 93.70(14) . .
O22 Zn6 O25 88.85(13) . .
O29 Zn6 O25 177.00(16) . .
O12 Zn7 O21 118.84(17) . .
O12 Zn7 O23 111.48(17) . .
O21 Zn7 O23 115.06(17) . .
O12 Zn7 O25 107.19(15) . 3_556
O21 Zn7 O25 100.96(14) . 3_556
O23 Zn7 O25 100.57(15) . 3_556
O12 Zn7 O6W 77.5(6) . .
O21 Zn7 O6W 72.6(6) . .
O23 Zn7 O6W 81.5(6) . .
O25 Zn7 O6W 173.5(6) 3_556 .
O14 Zn8 O19 122.70(17) . .
O14 Zn8 O18 110.09(16) . 4_545
O19 Zn8 O18 100.20(17) . 4_545
O14 Zn8 O33 110.29(18) . .
O19 Zn8 O33 105.4(2) . .
O18 Zn8 O33 106.9(2) 4_545 .
O32 Zn9 O10 111.4(2) . .
O32 Zn9 O15 121.4(2) . .
O10 Zn9 O15 124.11(17) . .
O32 Zn9 O14 94.13(17) . .
O10 Zn9 O14 95.59(14) . .
O15 Zn9 O14 97.55(14) . .
O32 Zn9 O3W 82.0(2) . .
O10 Zn9 O3W 85.93(19) . .
O15 Zn9 O3W 84.53(19) . .
O14 Zn9 O3W 176.1(2) . .
O25 Zn10 O13 93.96(15) 3_556 .
O25 Zn10 O27 86.75(14) 3_556 3_556
O13 Zn10 O27 176.7(2) . 3_556
O25 Zn10 O7W 111.3(3) 3_556 .
O13 Zn10 O7W 87.5(3) . .
O27 Zn10 O7W 89.2(2) 3_556 .
O25 Zn10 O28 98.8(2) 3_556 .
O13 Zn10 O28 93.0(2) . .
O27 Zn10 O28 90.1(2) 3_556 .
O7W Zn10 O28 149.8(4) . .
O2 C1 O1 122.5(5) . .
O2 C1 C53 118.6(5) . .
O1 C1 C53 118.7(5) . .
O3 C2 O4 126.7(5) . .
O3 C2 C23 116.6(5) . .
O4 C2 C23 116.6(5) . .
O5 C3 O6 119.6(6) . .
O5 C3 C4 120.5(6) . .
O6 C3 C4 119.8(5) . .
C9 C4 C5 117.9(5) . .
C9 C4 C3 121.2(5) . .
C5 C4 C3 120.8(5) . .
C6 C5 C4 123.2(5) . .
C6 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C5 C6 C7 120.2(5) . .
C5 C6 C67 127.3(6) . .
C7 C6 C67 112.4(6) . .
C8 C7 C6 118.9(5) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
O7 C8 C7 125.3(5) . .
O7 C8 C9 117.6(5) . .
C7 C8 C9 117.1(5) . .
C4 C9 C8 122.6(5) . .
C4 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
O7 C10 C11 109.1(4) . .
O7 C10 H10A 109.9 . .
C11 C10 H10A 109.9 . .
O7 C10 H10B 109.9 . .
C11 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
C13 C11 C33 110.8(4) . .
C13 C11 C10 111.2(4) . .
C33 C11 C10 108.7(4) . .
C13 C11 C12 109.1(4) . .
C33 C11 C12 108.7(4) . .
C10 C11 C12 108.2(4) . .
O9 C12 C11 106.4(4) . .
O9 C12 H12A 110.5 . .
C11 C12 H12A 110.5 . .
O9 C12 H12B 110.5 . .
C11 C12 H12B 110.5 . .
H12A C12 H12B 108.6 . .
O8 C13 C11 109.2(4) . .
O8 C13 H13A 109.8 . .
C11 C13 H13A 109.8 . .
O8 C13 H13B 109.8 . .
C11 C13 H13B 109.8 . .
H13A C13 H13B 108.3 . .
O9 C14 C15 125.5(4) . .
O9 C14 C19 115.5(4) . .
C15 C14 C19 118.9(5) . .
C14 C15 C16 118.5(5) . .
C14 C15 H15 120.7 . .
C16 C15 H15 120.7 . .
C17 C16 C15 122.4(4) . .
C17 C16 C66 120.1(5) . 3_556
C15 C16 C66 117.5(4) . 3_556
C16 C17 C18 118.4(5) . .
C16 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
C17 C18 C19 120.1(5) . .
C17 C18 C20 119.7(5) . .
C19 C18 C20 120.2(5) . .
C14 C19 C18 121.5(5) . .
C14 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
O13 C20 O12 127.0(5) . .
O13 C20 C18 119.8(5) . .
O12 C20 C18 113.2(6) . .
C26 C21 C22 121.0(5) . .
C26 C21 O8 125.3(5) . 4_645
C22 C21 O8 113.7(4) . 4_645
C21 C22 C23 119.6(5) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C22 C23 C24 119.0(5) . .
C22 C23 C2 119.8(5) . .
C24 C23 C2 121.2(5) . .
C25 C24 C23 119.4(5) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C24 C25 C26 121.2(5) . .
C24 C25 C27 120.1(5) . .
C26 C25 C27 118.6(5) . .
C21 C26 C25 119.6(5) . .
C21 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
O10 C27 O11 125.2(5) . .
O10 C27 C25 117.0(5) . .
O11 C27 C25 117.7(5) . .
O16 C29 C30 118.1(5) . .
O15 C29 C30 116.2(5) . .
C31 C30 C36 120.2(4) . .
C31 C30 C29 117.5(5) . .
C36 C30 C29 122.4(5) . .
C30 C31 C32 120.3(5) . 1_545
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 1_545 .
O38 C32 C34 116.0(4) . .
O38 C32 C31 126.2(4) . 1_565
C34 C32 C31 117.7(5) . 1_565
O38 C33 C11 108.1(4) . .
O38 C33 H33A 110.1 . .
C11 C33 H33A 110.1 . .
O38 C33 H33B 110.1 . .
C11 C33 H33B 110.1 . .
H33A C33 H33B 108.4 . .
C35 C34 C32 120.0(5) . .
C35 C34 H34 120.0 . .
C32 C34 H34 120.0 . .
C36 C35 C34 121.1(5) 1_565 .
C36 C35 C37 121.8(5) 1_565 .
C34 C35 C37 117.0(4) . .
C35 C36 C30 120.4(5) 1_545 .
C35 C36 H36 119.8 1_545 .
C30 C36 H36 119.8 . .
O36 C37 O27 124.1(5) . .
O36 C37 C35 118.6(5) . .
O27 C37 C35 117.3(5) . .
O18 C38 O17 124.7(6) . 4
O18 C38 C55 119.0(6) . .
O17 C38 C55 116.3(5) 4 .
O20 C39 O19 125.6(6) . .
O20 C39 C40 116.5(7) . .
O19 C39 C40 117.8(7) . .
C47 C40 C41 118.9(5) . .
C47 C40 C39 119.0(6) . .
C41 C40 C39 122.1(6) . .
C42 C41 C40 120.8(5) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
C41 C42 C45 122.1(5) . .
C41 C42 C43 119.5(5) . .
C45 C42 C43 118.4(4) . .
O23 C43 O24 124.7(5) 4_645 2_554
O23 C43 C42 114.2(5) 4_645 .
O24 C43 C42 121.1(5) 2_554 .
O21 C44 O22 123.0(5) . 3_556
O21 C44 C74 117.7(5) . .
O22 C44 C74 119.2(5) 3_556 .
C42 C45 C46 119.7(5) . .
C42 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
O37 C46 C45 126.4(5) . .
O37 C46 C47 114.3(5) . .
C45 C46 C47 119.1(5) . .
C40 C47 C46 119.0(5) . .
C40 C47 H47 120.5 . .
C46 C47 H47 120.5 . .
O37 C48 C49 107.0(4) 1_565 .
O37 C48 H48A 110.3 1_565 .
C49 C48 H48A 110.3 . .
O37 C48 H48B 110.3 1_565 .
C49 C48 H48B 110.3 . .
H48A C48 H48B 108.6 . .
C50 C49 C57 108.0(4) . 4
C50 C49 C48 109.0(4) . .
C57 C49 C48 111.0(4) 4 .
C50 C49 C72 110.6(4) . 2_554
C57 C49 C72 107.7(4) 4 2_554
C48 C49 C72 110.5(4) . 2_554
O39 C50 C49 108.4(4) . .
O39 C50 H50A 110.0 . .
C49 C50 H50A 110.0 . .
O39 C50 H50B 110.0 . .
C49 C50 H50B 110.0 . .
H50A C50 H50B 108.4 . .
O39 C51 C52 125.4(5) . .
O39 C51 C56 114.3(5) . .
C52 C51 C56 120.1(5) . .
C53 C52 C51 119.9(5) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 122.6(5) . .
C52 C53 C1 118.2(5) . .
C54 C53 C1 119.2(5) . .
C53 C54 C55 118.2(5) . .
C53 C54 H54 120.9 . .
C55 C54 H54 120.9 . .
C56 C55 C54 119.0(5) . .
C56 C55 C38 119.0(5) . .
C54 C55 C38 122.0(5) . .
C55 C56 C51 120.1(5) . .
C55 C56 H56 120.0 . .
C51 C56 H56 120.0 . .
O53 C57 C49 108.7(4) . 4_545
O53 C57 H57A 109.9 . .
C49 C57 H57A 109.9 4_545 .
O53 C57 H57B 109.9 . .
C49 C57 H57B 109.9 4_545 .
H57A C57 H57B 108.3 . .
O53 C58 C64 116.5(5) . .
O53 C58 C59 124.4(5) . .
C64 C58 C59 118.9(5) . .
C60 C59 C58 120.8(5) . .
C60 C59 H59 119.6 . .
C58 C59 H59 119.6 . .
C62 C60 C59 120.1(5) . .
C62 C60 C61 120.2(5) . .
C59 C60 C61 119.6(6) . .
O42 C61 O41 119.8(6) . .
O42 C61 C60 118.7(6) . .
O41 C61 C60 121.4(6) . .
O42 C61 Zn1 48.9(3) . .
O41 C61 Zn1 71.0(3) . .
C60 C61 Zn1 167.5(5) . .
C60 C62 C63 120.3(5) . .
C60 C62 H62 119.8 . .
C63 C62 H62 119.8 . .
C64 C63 C62 118.3(5) . .
C64 C63 C65 121.8(5) . .
C62 C63 C65 119.8(5) . .
C63 C64 C58 121.1(5) . .
C63 C64 H64 119.5 . .
C58 C64 H64 119.5 . .
O44 C65 O43 122.9(6) . .
O44 C65 C63 118.6(6) . .
O43 C65 C63 118.6(6) . .
O47 C66 O46 128.1(5) . .
O47 C66 C16 116.5(5) . 3_456
O46 C66 C16 115.3(5) . 3_456
O51 C67 O50 122.0(8) . .
O51 C67 C6 127.0(7) . .
O50 C67 C6 110.8(7) . .
O51 C67 Zn2 70.6(5) . .
O50 C67 Zn2 51.7(3) . .
C6 C67 Zn2 162.4(5) . .
O48 C68 O49 127.2(6) . .
O48 C68 C69 116.8(5) . .
O49 C68 C69 115.9(5) . .
C70 C69 C75 116.3(5) . .
C70 C69 C68 118.7(5) . .
C75 C69 C68 124.9(5) . .
C71 C70 C69 120.4(5) . .
C71 C70 H70 119.8 . .
C69 C70 H70 119.8 . .
C70 C71 O52 112.9(5) . .
C70 C71 C73 122.0(5) . .
O52 C71 C73 125.0(5) . .
O52 C72 C49 105.6(4) . 2
O52 C72 H72A 110.6 . .
C49 C72 H72A 110.6 2 .
O52 C72 H72B 110.6 . .
C49 C72 H72B 110.6 2 .
H72A C72 H72B 108.8 . .
C74 C73 C71 118.8(5) . .
C74 C73 H73 120.6 . .
C71 C73 H73 120.6 . .
C75 C74 C73 120.2(5) . .
C75 C74 C44 120.3(5) . .
C73 C74 C44 119.2(5) . .
C74 C75 C69 122.1(4) . .
C74 C75 H75 119.0 . .
C69 C75 H75 119.0 . .
C1 O1 Zn1 128.5(4) . .
C1 O2 Zn5 144.3(4) . .
C2 O3 Zn5 138.9(3) . .
C2 O4 Zn1 128.4(3) . .
C3 O5 Zn1 166.9(5) . .
C3 O6 Zn5 111.7(4) . .
C8 O7 C10 114.8(4) . .
C13 O8 C21 119.7(4) . 4_655
C14 O9 C12 117.8(3) . .
C27 O10 Zn9 128.5(3) . .
C27 O11 Zn3 132.3(3) . .
C20 O12 Zn7 126.2(4) . .
C20 O13 Zn10 138.5(4) . .
Zn8 O14 Zn9 123.66(18) . .
Zn8 O14 Zn3 110.74(15) . .
Zn9 O14 Zn3 100.22(14) . .
C29 O15 Zn9 129.6(3) . .
C29 O16 Zn3 132.3(3) . .
C38 O17 Zn3 132.2(4) 4_545 .
C38 O18 Zn8 111.1(4) . 4
C39 O19 Zn8 121.0(4) . .
C44 O21 Zn7 124.9(4) . .
C44 O22 Zn6 139.0(3) 3_456 .
C43 O23 Zn7 130.7(3) 4_655 .
C43 O24 Zn6 131.9(3) 2 .
Zn10 O25 Zn7 114.58(16) 3_456 3_456
Zn10 O25 Zn6 121.62(16) 3_456 .
Zn7 O25 Zn6 103.71(14) 3_456 .
C37 O27 Zn10 123.3(4) . 3_456
C76 O28 Zn10 150.8(10) . .
C81 O29 Zn6 149.4(9) . .
C37 O36 Zn6 117.5(3) . .
C46 O37 C48 120.3(4) . 1_545
C32 O38 C33 119.1(4) . .
C51 O39 C50 119.0(4) . .
C61 O41 Zn1 79.6(4) . .
C61 O42 Zn1 102.8(4) . .
C65 O43 Zn4 116.7(4) . .
C65 O44 Zn2 158.4(5) . .
C66 O46 Zn4 139.7(4) . .
C66 O47 Zn2 128.2(3) . .
C68 O48 Zn4 145.0(4) . .
C68 O49 Zn2 123.4(4) . .
C67 O50 Zn2 98.6(5) . .
C67 O51 Zn2 83.1(5) . .
C71 O52 C72 117.1(4) . .
C58 O53 C57 117.7(4) . .
C76 N1 C78 123.7(16) . .
C76 N1 C77 117.9(17) . .
C78 N1 C77 116.2(14) . .
N1 C76 O28 119.9(16) . .
N1 C76 C79 124.6(18) . .
O28 C76 C79 112.1(12) . .
C80 C79 C76 102.8(14) . .
N2 C81 O29 110.2(16) . .
N2 C81 C84 129.6(19) . .
O29 C81 C84 120.0(14) . .
C81 N2 C82 120(2) . .
C81 N2 C83 110.6(18) . .
C82 N2 C83 129(3) . .
C85 C84 C81 119.7(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.935(4) .
Zn1 O4 1.942(3) .
Zn1 O42 1.948(3) .
Zn1 O5 1.981(4) .
Zn1 O41 2.424(4) .
Zn1 C61 2.523(6) .
Zn2 O49 1.941(3) .
Zn2 O47 1.955(3) .
Zn2 O44 1.966(4) .
Zn2 O50 1.973(4) .
Zn2 O51 2.363(6) .
Zn2 C67 2.487(7) .
Zn3 O16 2.027(3) .
Zn3 O11 2.065(3) .
Zn3 O14 2.123(3) .
Zn3 O1W 2.165(4) .
Zn4 O46 1.893(3) .
Zn4 O48 1.928(4) .
Zn4 O5W 1.946(5) .
Zn4 O43 1.980(4) .
Zn5 O4W 1.896(4) .
Zn5 O2 1.915(3) .
Zn5 O3 1.922(3) .
Zn5 O6 1.926(4) .
Zn6 O36 1.994(3) .
Zn6 O24 1.997(3) .
Zn6 O22 2.024(3) .
Zn6 O29 2.027(4) .
Zn6 O25 2.073(3) .
Zn7 O12 1.882(3) .
Zn7 O21 1.907(3) .
Zn7 O23 1.941(4) .
Zn7 O6W 2.415(10) .
Zn8 O14 1.939(3) .
Zn8 O19 1.943(4) .
Zn8 O18 1.983(4) 4_545
Zn8 O33 2.010(5) .
Zn9 O32 1.915(4) .
Zn9 O10 1.921(3) .
Zn9 O15 1.925(3) .
Zn10 O13 2.057(4) .
Zn10 O27 2.058(4) 3_556
Zn10 O7W 2.099(7) .
Zn10 O28 2.187(7) .
C1 O2 1.247(6) .
C1 O1 1.278(6) .
C1 C53 1.476(7) .
C2 O3 1.234(5) .
C2 O4 1.262(6) .
C2 C23 1.491(7) .
C3 O5 1.187(6) .
C3 O6 1.278(6) .
C3 C4 1.473(7) .
C4 C9 1.353(7) .
C4 C5 1.385(7) .
C5 C6 1.342(7) .
C5 H5 0.9300 .
C6 C7 1.421(7) .
C7 C8 1.412(7) .
C7 H7 0.9300 .
C8 O7 1.310(6) .
C8 C9 1.440(7) .
C9 H9 0.9300 .
C10 O7 1.424(5) .
C10 C11 1.517(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C13 1.504(6) .
C11 C33 1.506(6) .
C11 C12 1.546(6) .
C12 O9 1.426(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O8 1.390(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O9 1.362(5) .
C14 C15 1.372(6) .
C14 C19 1.373(6) .
C15 C16 1.422(6) .
C15 H15 0.9300 .
C16 C17 1.347(6) .
C16 C66 1.522(7) 3_556
C17 C18 1.376(7) .
C17 H17 0.9300 .
C18 C19 1.394(7) .
C18 C20 1.506(7) .
C19 H19 0.9300 .
C20 O13 1.185(6) .
C20 O12 1.276(6) .
C21 C26 1.358(6) .
C21 C22 1.377(6) .
C21 O8 1.406(5) 4_645
C22 C23 1.390(6) .
C22 H22 0.9300 .
C23 C24 1.402(6) .
C24 C25 1.365(6) .
C24 H24 0.9300 .
C25 C26 1.371(6) .
C25 C27 1.471(6) .
C26 H26 0.9300 .
C27 O10 1.257(6) .
C27 O11 1.272(6) .
C29 O16 1.213(6) .
C29 O15 1.250(6) .
C29 C30 1.532(6) .
C30 C31 1.347(6) .
C30 C36 1.392(6) .
C31 C32 1.408(6) 1_545
C31 H31 0.9300 .
C32 O38 1.351(5) .
C32 C34 1.403(6) .
C32 C31 1.408(6) 1_565
C33 O38 1.392(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.365(6) .
C34 H34 0.9300 .
C35 C36 1.333(6) 1_565
C35 C37 1.518(7) .
C36 C35 1.333(6) 1_545
C36 H36 0.9300 .
C37 O36 1.252(5) .
C37 O27 1.275(6) .
C38 O18 1.234(6) .
C38 O17 1.266(6) 4
C38 C55 1.508(7) .
C39 O20 1.212(8) .
C39 O19 1.256(7) .
C39 C40 1.510(7) .
C40 C47 1.396(7) .
C40 C41 1.397(7) .
C41 C42 1.312(6) .
C41 H41 0.9300 .
C42 C45 1.362(6) .
C42 C43 1.503(7) .
C43 O23 1.250(6) 4_645
C43 O24 1.255(5) 2_554
C44 O21 1.263(6) .
C44 O22 1.288(6) 3_556
C44 C74 1.463(7) .
C45 C46 1.391(7) .
C45 H45 0.9300 .
C46 O37 1.338(6) .
C46 C47 1.399(7) .
C47 H47 0.9300 .
C48 O37 1.379(5) 1_565
C48 C49 1.531(6) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.484(6) .
C49 C57 1.497(6) 4
C49 C72 1.555(6) 2_554
C50 O39 1.381(5) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 O39 1.373(5) .
C51 C52 1.386(7) .
C51 C56 1.404(7) .
C52 C53 1.339(6) .
C52 H52 0.9300 .
C53 C54 1.394(6) .
C54 C55 1.432(7) .
C54 H54 0.9300 .
C55 C56 1.382(6) .
C56 H56 0.9300 .
C57 O53 1.414(5) .
C57 C49 1.497(6) 4_545
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 O53 1.378(5) .
C58 C64 1.379(7) .
C58 C59 1.389(7) .
C59 C60 1.359(7) .
C59 H59 0.9300 .
C60 C62 1.347(7) .
C60 C61 1.484(7) .
C61 O42 1.230(6) .
C61 O41 1.260(7) .
C62 C63 1.431(7) .
C62 H62 0.9300 .
C63 C64 1.357(6) .
C63 C65 1.453(7) .
C64 H64 0.9300 .
C65 O44 1.216(7) .
C65 O43 1.255(6) .
C66 O47 1.228(6) .
C66 O46 1.252(6) .
C66 C16 1.522(7) 3_456
C67 O51 1.112(7) .
C67 O50 1.247(7) .
C68 O48 1.204(6) .
C68 O49 1.250(6) .
C68 C69 1.481(7) .
C69 C70 1.411(6) .
C69 C75 1.439(6) .
C70 C71 1.361(6) .
C70 H70 0.9300 .
C71 O52 1.363(5) .
C71 C73 1.397(7) .
C72 O52 1.446(5) .
C72 C49 1.555(6) 2
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 C74 1.387(6) .
C73 H73 0.9300 .
C74 C75 1.354(6) .
C75 H75 0.9300 .
O8 C21 1.406(5) 4_655
O17 C38 1.266(6) 4_545
O18 Zn8 1.983(4) 4
O22 C44 1.288(6) 3_456
O23 C43 1.250(6) 4_655
O24 C43 1.255(5) 2
O25 Zn10 1.947(3) 3_456
O25 Zn7 1.981(3) 3_456
O27 Zn10 2.058(4) 3_456
O28 C76 1.412(15) .
O29 C81 1.363(16) .
O37 C48 1.379(5) 1_545
N1 C76 1.212(15) .
N1 C78 1.463(14) .
N1 C77 1.564(17) .
C76 C79 1.594(17) .
C79 C80 1.565(19) .
C81 N2 1.237(16) .
C81 C84 1.536(15) .
N2 C82 1.473(18) .
N2 C83 1.527(19) .
C85 C84 1.449(18) .
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
O5 C3 C4 C9 -173.9(6) . .
O6 C3 C4 C9 3.0(8) . .
O5 C3 C4 C5 11.1(9) . .
O6 C3 C4 C5 -172.0(5) . .
C9 C4 C5 C6 -0.6(9) . .
C3 C4 C5 C6 174.5(6) . .
C4 C5 C6 C7 3.2(9) . .
C4 C5 C6 C67 177.7(6) . .
C5 C6 C7 C8 -2.8(9) . .
C67 C6 C7 C8 -178.1(5) . .
C6 C7 C8 O7 -179.8(5) . .
C6 C7 C8 C9 0.0(8) . .
C5 C4 C9 C8 -2.3(8) . .
C3 C4 C9 C8 -177.4(5) . .
O7 C8 C9 C4 -177.6(5) . .
C7 C8 C9 C4 2.5(8) . .
O7 C10 C11 C13 -54.1(5) . .
O7 C10 C11 C33 68.2(5) . .
O7 C10 C11 C12 -173.9(4) . .
C13 C11 C12 O9 -63.1(5) . .
C33 C11 C12 O9 176.0(4) . .
C10 C11 C12 O9 58.0(5) . .
C33 C11 C13 O8 59.2(5) . .
C10 C11 C13 O8 -179.7(4) . .
C12 C11 C13 O8 -60.5(5) . .
O9 C14 C15 C16 -177.9(5) . .
C19 C14 C15 C16 5.2(8) . .
C14 C15 C16 C17 -3.0(8) . .
C14 C15 C16 C66 177.3(5) . 3_556
C15 C16 C17 C18 -0.5(8) . .
C66 C16 C17 C18 179.1(5) 3_556 .
C16 C17 C18 C19 1.8(8) . .
C16 C17 C18 C20 -178.3(5) . .
O9 C14 C19 C18 178.8(5) . .
C15 C14 C19 C18 -4.0(8) . .
C17 C18 C19 C14 0.4(9) . .
C20 C18 C19 C14 -179.4(5) . .
C17 C18 C20 O13 -9.4(9) . .
C19 C18 C20 O13 170.5(6) . .
C17 C18 C20 O12 169.2(5) . .
C19 C18 C20 O12 -10.9(8) . .
C26 C21 C22 C23 -4.0(8) . .
O8 C21 C22 C23 177.4(4) 4_645 .
C21 C22 C23 C24 0.3(8) . .
C21 C22 C23 C2 -178.0(5) . .
O3 C2 C23 C22 0.2(8) . .
O4 C2 C23 C22 -176.8(5) . .
O3 C2 C23 C24 -178.1(5) . .
O4 C2 C23 C24 4.9(8) . .
C22 C23 C24 C25 2.6(8) . .
C2 C23 C24 C25 -179.0(5) . .
C23 C24 C25 C26 -2.1(8) . .
C23 C24 C25 C27 -178.6(5) . .
C22 C21 C26 C25 4.6(8) . .
O8 C21 C26 C25 -177.0(5) 4_645 .
C24 C25 C26 C21 -1.5(8) . .
C27 C25 C26 C21 175.1(5) . .
C24 C25 C27 O10 -179.4(5) . .
C26 C25 C27 O10 4.0(7) . .
C24 C25 C27 O11 -3.0(8) . .
C26 C25 C27 O11 -179.7(5) . .
O16 C29 C30 C31 176.8(5) . .
O15 C29 C30 C31 -5.6(7) . .
O16 C29 C30 C36 -4.2(7) . .
O15 C29 C30 C36 173.3(5) . .
C36 C30 C31 C32 4.0(8) . 1_545
C29 C30 C31 C32 -177.1(5) . 1_545
C13 C11 C33 O38 -177.8(4) . .
C10 C11 C33 O38 59.7(5) . .
C12 C11 C33 O38 -57.9(5) . .
O38 C32 C34 C35 -177.9(5) . .
C31 C32 C34 C35 4.2(8) 1_565 .
C32 C34 C35 C36 -1.4(8) . 1_565
C32 C34 C35 C37 175.9(5) . .
C31 C30 C36 C35 -1.0(8) . 1_545
C29 C30 C36 C35 -179.9(5) . 1_545
C36 C35 C37 O36 4.7(8) 1_565 .
C34 C35 C37 O36 -172.6(5) . .
C36 C35 C37 O27 -176.4(5) 1_565 .
C34 C35 C37 O27 6.3(7) . .
O20 C39 C40 C47 175.4(7) . .
O19 C39 C40 C47 -0.6(10) . .
O20 C39 C40 C41 -4.3(11) . .
O19 C39 C40 C41 179.6(6) . .
C47 C40 C41 C42 5.1(9) . .
C39 C40 C41 C42 -175.1(6) . .
C40 C41 C42 C45 -6.1(9) . .
C40 C41 C42 C43 176.2(5) . .
C41 C42 C43 O23 5.4(8) . 4_645
C45 C42 C43 O23 -172.4(5) . 4_645
C41 C42 C43 O24 -176.2(5) . 2_554
C45 C42 C43 O24 5.9(8) . 2_554
C41 C42 C45 C46 1.0(9) . .
C43 C42 C45 C46 178.8(5) . .
C42 C45 C46 O37 179.0(5) . .
C42 C45 C46 C47 4.9(9) . .
C41 C40 C47 C46 0.8(9) . .
C39 C40 C47 C46 -179.0(6) . .
O37 C46 C47 C40 179.6(5) . .
C45 C46 C47 C40 -5.6(9) . .
O37 C48 C49 C50 -63.1(5) 1_565 .
O37 C48 C49 C57 55.7(5) 1_565 4
O37 C48 C49 C72 175.1(4) 1_565 2_554
C57 C49 C50 O39 58.1(5) 4 .
C48 C49 C50 O39 178.8(4) . .
C72 C49 C50 O39 -59.5(5) 2_554 .
O39 C51 C52 C53 -177.9(5) . .
C56 C51 C52 C53 -3.0(8) . .
C51 C52 C53 C54 1.8(8) . .
C51 C52 C53 C1 -179.2(5) . .
O2 C1 C53 C52 3.2(8) . .
O1 C1 C53 C52 177.4(5) . .
O2 C1 C53 C54 -177.8(5) . .
O1 C1 C53 C54 -3.6(8) . .
C52 C53 C54 C55 -0.2(8) . .
C1 C53 C54 C55 -179.3(5) . .
C53 C54 C55 C56 -0.1(8) . .
C53 C54 C55 C38 177.9(5) . .
O18 C38 C55 C56 -175.6(6) . .
O17 C38 C55 C56 1.8(9) 4 .
O18 C38 C55 C54 6.4(9) . .
O17 C38 C55 C54 -176.3(6) 4 .
C54 C55 C56 C51 -1.1(8) . .
C38 C55 C56 C51 -179.2(5) . .
O39 C51 C56 C55 178.1(5) . .
C52 C51 C56 C55 2.7(8) . .
O53 C58 C59 C60 178.2(5) . .
C64 C58 C59 C60 -6.5(8) . .
C58 C59 C60 C62 6.4(9) . .
C58 C59 C60 C61 -178.2(5) . .
C62 C60 C61 O42 -11.9(9) . .
C59 C60 C61 O42 172.8(5) . .
C62 C60 C61 O41 171.9(6) . .
C59 C60 C61 O41 -3.4(9) . .
C62 C60 C61 Zn1 -17(2) . .
C59 C60 C61 Zn1 167.4(18) . .
O1 Zn1 C61 O42 -117.4(4) . .
O4 Zn1 C61 O42 119.5(4) . .
O5 Zn1 C61 O42 3.5(5) . .
O41 Zn1 C61 O42 -178.0(6) . .
O1 Zn1 C61 O41 60.6(4) . .
O4 Zn1 C61 O41 -62.5(4) . .
O42 Zn1 C61 O41 178.0(6) . .
O5 Zn1 C61 O41 -178.5(4) . .
O1 Zn1 C61 C60 -111(2) . .
O4 Zn1 C61 C60 126(2) . .
O42 Zn1 C61 C60 6.3(18) . .
O5 Zn1 C61 C60 10(2) . .
O41 Zn1 C61 C60 -172(2) . .
C59 C60 C62 C63 -0.6(9) . .
C61 C60 C62 C63 -175.9(5) . .
C60 C62 C63 C64 -5.1(8) . .
C60 C62 C63 C65 179.6(5) . .
C62 C63 C64 C58 4.9(8) . .
C65 C63 C64 C58 -179.8(5) . .
O53 C58 C64 C63 176.3(5) . .
C59 C58 C64 C63 0.7(8) . .
C64 C63 C65 O44 -173.2(6) . .
C62 C63 C65 O44 2.0(9) . .
C64 C63 C65 O43 7.3(9) . .
C62 C63 C65 O43 -177.5(5) . .
C5 C6 C67 O51 178.5(8) . .
C7 C6 C67 O51 -6.6(11) . .
C5 C6 C67 O50 3.4(10) . .
C7 C6 C67 O50 178.3(6) . .
C5 C6 C67 Zn2 -0.8(19) . .
C7 C6 C67 Zn2 174.1(13) . .
O49 Zn2 C67 O51 -64.1(5) . .
O47 Zn2 C67 O51 58.0(5) . .
O44 Zn2 C67 O51 173.6(5) . .
O50 Zn2 C67 O51 -174.3(8) . .
O49 Zn2 C67 O50 110.2(4) . .
O47 Zn2 C67 O50 -127.6(4) . .
O44 Zn2 C67 O50 -12.1(5) . .
O51 Zn2 C67 O50 174.3(8) . .
O49 Zn2 C67 C6 115.3(15) . .
O47 Zn2 C67 C6 -122.6(15) . .
O44 Zn2 C67 C6 -7.0(16) . .
O50 Zn2 C67 C6 5.1(13) . .
O51 Zn2 C67 C6 179.4(19) . .
O48 C68 C69 C70 1.3(9) . .
O49 C68 C69 C70 178.8(5) . .
O48 C68 C69 C75 -175.0(6) . .
O49 C68 C69 C75 2.5(8) . .
C75 C69 C70 C71 -3.8(8) . .
C68 C69 C70 C71 179.6(5) . .
C69 C70 C71 O52 179.0(5) . .
C69 C70 C71 C73 1.7(9) . .
C70 C71 C73 C74 0.1(8) . .
O52 C71 C73 C74 -176.9(5) . .
C71 C73 C74 C75 0.5(8) . .
C71 C73 C74 C44 174.6(5) . .
O21 C44 C74 C75 -6.2(8) . .
O22 C44 C74 C75 175.2(5) 3_556 .
O21 C44 C74 C73 179.7(5) . .
O22 C44 C74 C73 1.1(8) 3_556 .
C73 C74 C75 C69 -2.9(8) . .
C44 C74 C75 C69 -176.9(5) . .
C70 C69 C75 C74 4.4(8) . .
C68 C69 C75 C74 -179.2(5) . .
O2 C1 O1 Zn1 -4.3(9) . .
C53 C1 O1 Zn1 -178.3(3) . .
O4 Zn1 O1 C1 -65.9(5) . .
O42 Zn1 O1 C1 146.3(5) . .
O5 Zn1 O1 C1 47.2(5) . .
O41 Zn1 O1 C1 -158.7(5) . .
C61 Zn1 O1 C1 175.9(5) . .
O1 C1 O2 Zn5 6.5(11) . .
C53 C1 O2 Zn5 -179.5(4) . .
O4W Zn5 O2 C1 164.5(7) . .
O3 Zn5 O2 C1 51.7(7) . .
O6 Zn5 O2 C1 -79.2(7) . .
O4 C2 O3 Zn5 -4.7(10) . .
C23 C2 O3 Zn5 178.6(4) . .
O4W Zn5 O3 C2 -161.4(6) . .
O2 Zn5 O3 C2 -47.1(6) . .
O6 Zn5 O3 C2 86.0(6) . .
O3 C2 O4 Zn1 -6.7(9) . .
C23 C2 O4 Zn1 170.0(3) . .
O1 Zn1 O4 C2 76.2(5) . .
O42 Zn1 O4 C2 -134.7(4) . .
O5 Zn1 O4 C2 -37.1(5) . .
O41 Zn1 O4 C2 171.8(5) . .
C61 Zn1 O4 C2 -162.4(5) . .
O6 C3 O5 Zn1 26(2) . .
C4 C3 O5 Zn1 -157.0(18) . .
O1 Zn1 O5 C3 -80(2) . .
O4 Zn1 O5 C3 39(2) . .
O42 Zn1 O5 C3 157(2) . .
O41 Zn1 O5 C3 154(2) . .
C61 Zn1 O5 C3 156(2) . .
O5 C3 O6 Zn5 -8.1(7) . .
C4 C3 O6 Zn5 174.9(4) . .
O4W Zn5 O6 C3 -175.4(4) . .
O2 Zn5 O6 C3 67.2(4) . .
O3 Zn5 O6 C3 -63.3(4) . .
C7 C8 O7 C10 14.8(7) . .
C9 C8 O7 C10 -165.1(4) . .
C11 C10 O7 C8 173.0(4) . .
C11 C13 O8 C21 169.0(4) . 4_655
C15 C14 O9 C12 -15.4(8) . .
C19 C14 O9 C12 161.6(5) . .
C11 C12 O9 C14 -174.9(4) . .
O11 C27 O10 Zn9 14.4(8) . .
C25 C27 O10 Zn9 -169.6(3) . .
O32 Zn9 O10 C27 132.0(5) . .
O15 Zn9 O10 C27 -67.7(5) . .
O14 Zn9 O10 C27 35.3(5) . .
O3W Zn9 O10 C27 -148.3(5) . .
O10 C27 O11 Zn3 -26.2(9) . .
C25 C27 O11 Zn3 157.8(4) . .
O16 Zn3 O11 C27 82.2(5) . .
O17 Zn3 O11 C27 -110.7(7) . .
O14 Zn3 O11 C27 -17.1(5) . .
O1W Zn3 O11 C27 167.6(5) . .
O2W Zn3 O11 C27 -108.4(5) . .
O13 C20 O12 Zn7 0.5(10) . .
C18 C20 O12 Zn7 -178.0(4) . .
O21 Zn7 O12 C20 126.9(5) . .
O23 Zn7 O12 C20 -95.7(5) . .
O25 Zn7 O12 C20 13.5(5) 3_556 .
O6W Zn7 O12 C20 -171.2(8) . .
O12 C20 O13 Zn10 10.2(12) . .
C18 C20 O13 Zn10 -171.4(5) . .
O25 Zn10 O13 C20 -29.8(8) 3_556 .
O27 Zn10 O13 C20 73(3) 3_556 .
O7W Zn10 O13 C20 81.4(8) . .
O28 Zn10 O13 C20 -128.8(8) . .
O19 Zn8 O14 Zn9 -82.5(3) . .
O18 Zn8 O14 Zn9 160.24(19) 4_545 .
O33 Zn8 O14 Zn9 42.6(3) . .
O19 Zn8 O14 Zn3 158.86(19) . .
O18 Zn8 O14 Zn3 41.6(2) 4_545 .
O33 Zn8 O14 Zn3 -76.1(2) . .
O32 Zn9 O14 Zn8 57.9(2) . .
O10 Zn9 O14 Zn8 169.9(2) . .
O15 Zn9 O14 Zn8 -64.6(2) . .
O3W Zn9 O14 Zn8 57(3) . .
O32 Zn9 O14 Zn3 -178.63(19) . .
O10 Zn9 O14 Zn3 -66.59(16) . .
O15 Zn9 O14 Zn3 58.95(16) . .
O3W Zn9 O14 Zn3 -179(100) . .
O16 Zn3 O14 Zn8 86.46(18) . .
O17 Zn3 O14 Zn8 -4.43(19) . .
O11 Zn3 O14 Zn8 -171.06(18) . .
O1W Zn3 O14 Zn8 -81.9(19) . .
O2W Zn3 O14 Zn8 -86.0(2) . .
O16 Zn3 O14 Zn9 -45.64(15) . .
O17 Zn3 O14 Zn9 -136.53(16) . .
O11 Zn3 O14 Zn9 56.85(16) . .
O1W Zn3 O14 Zn9 146.0(18) . .
O2W Zn3 O14 Zn9 141.89(18) . .
O16 C29 O15 Zn9 -0.7(8) . .
C30 C29 O15 Zn9 -178.0(3) . .
O32 Zn9 O15 C29 -144.7(5) . .
O10 Zn9 O15 C29 56.9(5) . .
O14 Zn9 O15 C29 -45.1(5) . .
O3W Zn9 O15 C29 138.2(5) . .
O15 C29 O16 Zn3 24.6(8) . .
C30 C29 O16 Zn3 -158.1(3) . .
O17 Zn3 O16 C29 95.6(5) . .
O11 Zn3 O16 C29 -87.4(5) . .
O14 Zn3 O16 C29 6.4(5) . .
O1W Zn3 O16 C29 -174.6(5) . .
O2W Zn3 O16 C29 149.5(9) . .
O16 Zn3 O17 C38 -157.2(5) . 4_545
O11 Zn3 O17 C38 35.4(10) . 4_545
O14 Zn3 O17 C38 -58.5(5) . 4_545
O1W Zn3 O17 C38 116.9(6) . 4_545
O2W Zn3 O17 C38 33.1(6) . 4_545
O17 C38 O18 Zn8 2.4(9) 4 4
C55 C38 O18 Zn8 179.6(4) . 4
O20 C39 O19 Zn8 1.5(12) . .
C40 C39 O19 Zn8 177.1(4) . .
O14 Zn8 O19 C39 11.2(6) . .
O18 Zn8 O19 C39 133.2(6) 4_545 .
O33 Zn8 O19 C39 -116.0(6) . .
O22 C44 O21 Zn7 -7.3(8) 3_556 .
C74 C44 O21 Zn7 174.2(3) . .
O12 Zn7 O21 C44 -150.1(4) . .
O23 Zn7 O21 C44 73.9(5) . .
O25 Zn7 O21 C44 -33.4(5) 3_556 .
O6W Zn7 O21 C44 145.4(8) . .
O36 Zn6 O22 C44 115.4(5) . 3_456
O24 Zn6 O22 C44 -69.7(6) . 3_456
O29 Zn6 O22 C44 -156.7(6) . 3_456
O25 Zn6 O22 C44 23.8(6) . 3_456
O12 Zn7 O23 C43 131.5(5) . 4_655
O21 Zn7 O23 C43 -89.4(5) . 4_655
O25 Zn7 O23 C43 18.1(5) 3_556 4_655
O6W Zn7 O23 C43 -155.6(8) . 4_655
O36 Zn6 O24 C43 -132.7(4) . 2
O22 Zn6 O24 C43 52.6(5) . 2
O29 Zn6 O24 C43 139.7(5) . 2
O25 Zn6 O24 C43 -37.8(5) . 2
O36 Zn6 O25 Zn10 52.4(2) . 3_456
O24 Zn6 O25 Zn10 -73.0(2) . 3_456
O22 Zn6 O25 Zn10 174.1(2) . 3_456
O29 Zn6 O25 Zn10 164(3) . 3_456
O36 Zn6 O25 Zn7 -176.83(17) . 3_456
O24 Zn6 O25 Zn7 57.73(16) . 3_456
O22 Zn6 O25 Zn7 -55.16(16) . 3_456
O29 Zn6 O25 Zn7 -65(3) . 3_456
O36 C37 O27 Zn10 73.4(7) . 3_456
C35 C37 O27 Zn10 -105.4(5) . 3_456
O25 Zn10 O28 C76 -131(3) 3_556 .
O13 Zn10 O28 C76 -36(3) . .
O27 Zn10 O28 C76 142(3) 3_556 .
O7W Zn10 O28 C76 54(3) . .
O36 Zn6 O29 C81 50(3) . .
O24 Zn6 O29 C81 176(3) . .
O22 Zn6 O29 C81 -71(3) . .
O25 Zn6 O29 C81 -62(4) . .
O27 C37 O36 Zn6 -3.6(7) . .
C35 C37 O36 Zn6 175.2(3) . .
O24 Zn6 O36 C37 46.8(4) . .
O22 Zn6 O36 C37 -138.9(4) . .
O29 Zn6 O36 C37 133.7(4) . .
O25 Zn6 O36 C37 -49.1(4) . .
C45 C46 O37 C48 -2.1(9) . 1_545
C47 C46 O37 C48 172.3(5) . 1_545
C34 C32 O38 C33 -179.6(5) . .
C31 C32 O38 C33 -1.8(8) 1_565 .
C11 C33 O38 C32 -174.9(4) . .
C52 C51 O39 C50 -20.3(8) . .
C56 C51 O39 C50 164.6(5) . .
C49 C50 O39 C51 -169.9(4) . .
O42 C61 O41 Zn1 1.7(6) . .
C60 C61 O41 Zn1 177.9(6) . .
O1 Zn1 O41 C61 -125.2(4) . .
O4 Zn1 O41 C61 121.2(4) . .
O42 Zn1 O41 C61 -1.1(4) . .
O5 Zn1 O41 C61 2.5(6) . .
O41 C61 O42 Zn1 -2.2(7) . .
C60 C61 O42 Zn1 -178.4(4) . .
O1 Zn1 O42 C61 75.9(4) . .
O4 Zn1 O42 C61 -70.8(4) . .
O5 Zn1 O42 C61 -176.9(4) . .
O41 Zn1 O42 C61 1.2(4) . .
O44 C65 O43 Zn4 -7.6(9) . .
C63 C65 O43 Zn4 171.8(4) . .
O46 Zn4 O43 C65 67.3(5) . .
O48 Zn4 O43 C65 -58.0(5) . .
O5W Zn4 O43 C65 -175.2(5) . .
O43 C65 O44 Zn2 19.3(18) . .
C63 C65 O44 Zn2 -160.1(10) . .
O49 Zn2 O44 C65 45.4(14) . .
O47 Zn2 O44 C65 -75.3(14) . .
O50 Zn2 O44 C65 159.6(14) . .
O51 Zn2 O44 C65 170.1(12) . .
C67 Zn2 O44 C65 165.6(13) . .
O47 C66 O46 Zn4 -0.1(10) . .
C16 C66 O46 Zn4 -178.5(4) 3_456 .
O48 Zn4 O46 C66 40.4(6) . .
O5W Zn4 O46 C66 171.1(6) . .
O43 Zn4 O46 C66 -79.4(6) . .
O46 C66 O47 Zn2 10.6(9) . .
C16 C66 O47 Zn2 -171.1(3) 3_456 .
O49 Zn2 O47 C66 -77.6(5) . .
O44 Zn2 O47 C66 41.5(5) . .
O50 Zn2 O47 C66 135.3(5) . .
O51 Zn2 O47 C66 -173.8(5) . .
C67 Zn2 O47 C66 164.0(5) . .
O49 C68 O48 Zn4 -12.5(14) . .
C69 C68 O48 Zn4 164.7(6) . .
O46 Zn4 O48 C68 -30.4(9) . .
O5W Zn4 O48 C68 -160.9(9) . .
O43 Zn4 O48 C68 90.6(9) . .
O48 C68 O49 Zn2 -10.8(9) . .
C69 C68 O49 Zn2 172.0(3) . .
O47 Zn2 O49 C68 80.1(4) . .
O44 Zn2 O49 C68 -34.8(5) . .
O50 Zn2 O49 C68 -129.0(4) . .
O51 Zn2 O49 C68 176.7(4) . .
C67 Zn2 O49 C68 -159.7(5) . .
O51 C67 O50 Zn2 6.3(9) . .
C6 C67 O50 Zn2 -178.4(4) . .
O49 Zn2 O50 C67 -80.8(5) . .
O47 Zn2 O50 C67 65.9(5) . .
O44 Zn2 O50 C67 169.0(5) . .
O51 Zn2 O50 C67 -3.0(4) . .
O50 C67 O51 Zn2 -5.2(8) . .
C6 C67 O51 Zn2 -179.8(7) . .
O49 Zn2 O51 C67 120.1(5) . .
O47 Zn2 O51 C67 -126.7(5) . .
O44 Zn2 O51 C67 -9.2(7) . .
O50 Zn2 O51 C67 3.4(5) . .
C70 C71 O52 C72 -177.3(5) . .
C73 C71 O52 C72 -0.1(8) . .
C49 C72 O52 C71 165.6(4) 2 .
C64 C58 O53 C57 -165.3(5) . .
C59 C58 O53 C57 10.1(8) . .
C49 C57 O53 C58 -176.4(4) 4_545 .
C78 N1 C76 O28 161(2) . .
C77 N1 C76 O28 -36(5) . .
C78 N1 C76 C79 -41(5) . .
C77 N1 C76 C79 122(3) . .
Zn10 O28 C76 N1 -173.5(16) . .
Zn10 O28 C76 C79 26(4) . .
N1 C76 C79 C80 -95(4) . .
O28 C76 C79 C80 64(3) . .
Zn6 O29 C81 N2 -153.3(16) . .
Zn6 O29 C81 C84 22(5) . .
O29 C81 N2 C82 -99(4) . .
C84 C81 N2 C82 86(5) . .
O29 C81 N2 C83 74(4) . .
C84 C81 N2 C83 -101(4) . .
N2 C81 C84 C85 99(4) . .
O29 C81 C84 C85 -76(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.026 0.350 -0.029 11662.3 2977.5
