#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:04:14 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/86/7058679.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_7058679
loop_
_publ_author_name
'Qin, Bo-Wen'
'Zhang, Xiao-Ying'
'Zhang, Jing-Ping'
_publ_section_title
;
 A stable luminescent zinc--organic framework as a dual-sensor toward Cu2+
 and Cr2O72−, and excellent platform-encapsulated Ln3+ for
 systematic color tuning and white-light emission
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13794
_journal_paper_doi               10.1039/C9NJ02861G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C108 H72 N18 O30 Zn6'
_chemical_formula_weight         2494.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-08 deposited with the CCDC.    2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   39.603
_cell_length_b                   43.585
_cell_length_c                   38.789
_cell_measurement_reflns_used    7303
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3540
_cell_measurement_theta_min      3.3190
_cell_volume                     66953.567
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction,2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            45496
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.716
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             20256.0
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.769
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.400(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         24493
_refine_ls_number_restraints     1457
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1091P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1865
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                17360
_reflns_number_total             29500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj02861g2.cif
_cod_data_source_block           jt_sq_d
_cod_depositor_comments          'Adding full bibliography for 7058679.cif.'
_cod_original_cell_volume        66953.6
_cod_database_code               7058679
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.18100(3) 0.37087(3) 0.22651(3) 0.0487(3) Uani 1 1 d . U .
Zn2 Zn 0.12083(3) 0.38659(3) 0.26939(3) 0.0435(3) Uani 1 1 d . U .
Zn3 Zn -0.12629(3) 0.13927(3) 0.20374(3) 0.0430(3) Uani 1 1 d . U .
Zn4 Zn -0.08280(3) 0.12807(3) 0.26561(3) 0.0454(3) Uani 1 1 d . U .
Zn5 Zn 0.15132(3) 0.38078(3) 0.46868(3) 0.0391(3) Uani 1 1 d . U .
Zn6 Zn 0.10024(2) 0.36869(3) 0.52224(3) 0.0371(3) Uani 1 1 d . U .
C1 C 0.1800(2) 0.4264(3) 0.2717(3) 0.053(2) Uani 1 1 d . U .
C2 C 0.1989(2) 0.4553(3) 0.2854(3) 0.054(3) Uani 1 1 d . U .
C3 C 0.2304(3) 0.4623(3) 0.2716(4) 0.083(4) Uani 1 1 d . U .
H3 H 0.2406 0.4503 0.2547 0.100 Uiso 1 1 calc R U .
C4 C 0.1836(3) 0.4724(3) 0.3088(3) 0.072(4) Uani 1 1 d . U .
H4 H 0.1628 0.4666 0.3176 0.086 Uiso 1 1 calc R U .
C5 C 0.2460(3) 0.4894(4) 0.2855(4) 0.085(4) Uani 1 1 d . U .
H5 H 0.2675 0.4951 0.2782 0.102 Uiso 1 1 calc R U .
C6 C 0.1992(3) 0.4993(3) 0.3202(3) 0.082(4) Uani 1 1 d . U .
H6 H 0.1885 0.5123 0.3358 0.098 Uiso 1 1 calc R U .
C7 C 0.2306(3) 0.5057(4) 0.3077(3) 0.080(4) Uani 1 1 d . U .
C8 C 0.2712(3) 0.5482(3) 0.3074(4) 0.081(4) Uani 1 1 d . U .
C9 C 0.2702(4) 0.5571(4) 0.2743(4) 0.095(5) Uani 1 1 d . U .
H9 H 0.2526 0.5507 0.2601 0.114 Uiso 1 1 calc R U .
C10 C 0.2967(4) 0.5558(4) 0.3283(4) 0.104(5) Uani 1 1 d . U .
H10 H 0.2962 0.5501 0.3514 0.125 Uiso 1 1 calc R U .
C11 C 0.2949(3) 0.5754(3) 0.2615(3) 0.078(4) Uani 1 1 d . U .
H11 H 0.2929 0.5831 0.2392 0.093 Uiso 1 1 calc R U .
C12 C 0.3239(4) 0.5721(4) 0.3153(4) 0.105(5) Uani 1 1 d . U .
H12 H 0.3427 0.5760 0.3289 0.126 Uiso 1 1 calc R U .
C13 C 0.3224(3) 0.5828(3) 0.2808(3) 0.060(3) Uani 1 1 d . U .
C14 C 0.3508(3) 0.6009(3) 0.2661(3) 0.065(3) Uani 1 1 d . U .
C15 C 0.1207(3) 0.4104(3) 0.2020(4) 0.074(3) Uani 1 1 d . U .
C16 C 0.1061(4) 0.4245(4) 0.1699(4) 0.087(4) Uani 1 1 d . U .
C17 C 0.1214(5) 0.4240(5) 0.1392(4) 0.118(5) Uani 1 1 d . U .
H17 H 0.1419 0.4137 0.1374 0.141 Uiso 1 1 calc R U .
C18 C 0.0745(4) 0.4434(4) 0.1755(5) 0.123(6) Uani 1 1 d . U .
H18 H 0.0639 0.4451 0.1968 0.147 Uiso 1 1 calc R U .
C19 C 0.1085(6) 0.4378(6) 0.1098(5) 0.160(7) Uani 1 1 d . U .
H19 H 0.1192 0.4360 0.0885 0.192 Uiso 1 1 calc R U .
C20 C 0.0625(5) 0.4582(5) 0.1457(6) 0.150(7) Uani 1 1 d . U .
H20 H 0.0435 0.4707 0.1468 0.180 Uiso 1 1 calc R U .
C21 C 0.0798(6) 0.4538(6) 0.1137(6) 0.149(7) Uani 1 1 d . U .
C22 C 0.0786(4) 0.4945(5) 0.0703(5) 0.142(7) Uani 1 1 d . U .
C23 C 0.0677(4) 0.5017(4) 0.0386(4) 0.128(7) Uani 1 1 d . U .
H23 H 0.0500 0.4910 0.0285 0.153 Uiso 1 1 calc R U .
C24 C 0.1049(5) 0.5091(5) 0.0839(4) 0.136(7) Uani 1 1 d . U .
H24 H 0.1141 0.5025 0.1047 0.163 Uiso 1 1 calc R U .
C25 C 0.1186(4) 0.5342(4) 0.0671(4) 0.097(5) Uani 1 1 d . U .
H25 H 0.1357 0.5455 0.0775 0.116 Uiso 1 1 calc R U .
C26 C 0.0837(4) 0.5258(4) 0.0208(4) 0.110(6) Uani 1 1 d . U .
H26 H 0.0776 0.5300 -0.0018 0.131 Uiso 1 1 calc R U .
C27 C 0.1073(3) 0.5424(3) 0.0358(3) 0.070(3) Uani 1 1 d . U .
C28 C 0.1234(3) 0.5685(3) 0.0171(3) 0.060(3) Uani 1 1 d . U .
C29 C 0.1177(3) 0.3331(3) 0.2244(3) 0.056(3) Uani 1 1 d . U .
C30 C 0.0985(3) 0.3073(3) 0.2067(3) 0.063(3) Uani 1 1 d . U .
C31 C 0.0649(3) 0.3017(3) 0.2166(4) 0.079(4) Uani 1 1 d . U .
H31 H 0.0547 0.3135 0.2337 0.095 Uiso 1 1 calc R U .
C32 C 0.1123(3) 0.2900(3) 0.1798(3) 0.070(3) Uani 1 1 d . U .
H32 H 0.1344 0.2941 0.1732 0.084 Uiso 1 1 calc R U .
C33 C 0.0471(3) 0.2780(4) 0.2004(4) 0.092(5) Uani 1 1 d . U .
H33 H 0.0254 0.2730 0.2075 0.111 Uiso 1 1 calc R U .
C34 C 0.0950(3) 0.2673(3) 0.1626(3) 0.068(3) Uani 1 1 d . U .
H34 H 0.1051 0.2563 0.1448 0.082 Uiso 1 1 calc R U .
C35 C 0.0183(3) 0.2246(3) 0.1672(3) 0.074(4) Uani 1 1 d . U .
C36 C -0.0100(3) 0.2221(3) 0.1484(3) 0.073(3) Uani 1 1 d . U .
H36 H -0.0123 0.2328 0.1278 0.088 Uiso 1 1 calc R U .
C37 C 0.0213(3) 0.2090(3) 0.1967(3) 0.072(3) Uani 1 1 d . U .
H37 H 0.0411 0.2111 0.2094 0.086 Uiso 1 1 calc R U .
C38 C -0.0363(3) 0.2029(3) 0.1605(3) 0.062(3) Uani 1 1 d . U .
H38 H -0.0559 0.2009 0.1474 0.075 Uiso 1 1 calc R U .
C39 C -0.0031(3) 0.1903(3) 0.2090(3) 0.066(3) Uani 1 1 d . U .
H39 H -0.0001 0.1794 0.2294 0.079 Uiso 1 1 calc R U .
C40 C -0.0338(2) 0.1880(3) 0.1895(3) 0.049(2) Uani 1 1 d . U .
C41 C -0.0608(2) 0.1679(3) 0.2038(3) 0.050(2) Uani 1 1 d . U .
C42 C 0.1919(3) 0.3257(2) 0.3228(3) 0.050(2) Uani 1 1 d . U .
C43 C 0.2207(3) 0.3106(3) 0.3245(3) 0.062(3) Uani 1 1 d . U .
H43 H 0.2357 0.3117 0.3061 0.075 Uiso 1 1 calc R U .
C44 C 0.1696(3) 0.3240(4) 0.3502(4) 0.096(5) Uani 1 1 d . U .
H44 H 0.1486 0.3334 0.3489 0.115 Uiso 1 1 calc R U .
C45 C 0.1798(3) 0.3072(4) 0.3815(4) 0.106(5) Uani 1 1 d . U .
H45 H 0.1662 0.3072 0.4010 0.127 Uiso 1 1 calc R U .
C46 C 0.2290(3) 0.2934(3) 0.3529(4) 0.076(3) Uani 1 1 d . U .
H46 H 0.2491 0.2824 0.3528 0.091 Uiso 1 1 calc R U .
C47 C 0.2089(3) 0.2919(3) 0.3808(4) 0.074(4) Uani 1 1 d . U .
C48 C 0.2034(3) 0.2507(3) 0.4199(3) 0.062(3) Uani 1 1 d . U .
C49 C 0.2071(3) 0.2421(3) 0.4530(3) 0.077(4) Uani 1 1 d . U .
H49 H 0.2172 0.2556 0.4685 0.092 Uiso 1 1 calc R U .
C50 C 0.1883(3) 0.2331(3) 0.3968(3) 0.069(3) Uani 1 1 d . U .
H50 H 0.1867 0.2390 0.3738 0.083 Uiso 1 1 calc R U .
C51 C 0.1967(3) 0.2151(3) 0.4640(3) 0.074(4) Uani 1 1 d . U .
H51 H 0.2005 0.2095 0.4868 0.089 Uiso 1 1 calc R U .
C52 C 0.1743(3) 0.2041(3) 0.4090(3) 0.061(3) Uani 1 1 d . U .
H52 H 0.1614 0.1922 0.3942 0.073 Uiso 1 1 calc R U .
C53 C 0.1798(3) 0.1943(3) 0.4414(3) 0.056(3) Uani 1 1 d . U .
C54 C 0.1669(3) 0.1649(3) 0.4544(3) 0.057(3) Uani 1 1 d . U .
C55 C -0.1595(3) 0.1398(3) 0.1346(3) 0.066(3) Uani 1 1 d . U .
C56 C -0.1961(3) 0.1534(3) 0.1757(3) 0.062(3) Uani 1 1 d . U .
C57 C -0.2137(2) 0.1424(3) 0.1222(3) 0.052(3) Uani 1 1 d . U .
C58 C -0.2424(2) 0.1391(3) 0.0963(3) 0.047(3) Uani 1 1 d . U .
C59 C -0.2368(2) 0.1268(3) 0.0662(3) 0.056(3) Uani 1 1 d . U .
H59 H -0.2153 0.1201 0.0603 0.068 Uiso 1 1 calc R U .
C60 C -0.2750(3) 0.1495(3) 0.1048(3) 0.075(4) Uani 1 1 d . U .
H60 H -0.2792 0.1598 0.1253 0.091 Uiso 1 1 calc R U .
C61 C -0.3014(3) 0.1437(3) 0.0806(3) 0.077(4) Uani 1 1 d . U .
H61 H -0.3235 0.1492 0.0859 0.092 Uiso 1 1 calc R U .
C62 C -0.2636(3) 0.1236(3) 0.0428(3) 0.063(3) Uani 1 1 d . U .
H62 H -0.2593 0.1162 0.0208 0.076 Uiso 1 1 calc R U .
C63 C 0.2505(2) 0.3728(3) 0.1947(3) 0.053(3) Uani 1 1 d . U .
C64 C 0.2109(3) 0.3537(4) 0.1573(3) 0.072(4) Uani 1 1 d . U .
C65 C 0.2640(3) 0.3607(3) 0.1399(3) 0.059(3) Uani 1 1 d . U .
C66 C 0.2897(3) 0.3598(3) 0.1110(3) 0.066(3) Uani 1 1 d . U .
C67 C 0.2803(3) 0.3575(4) 0.0789(3) 0.094(5) Uani 1 1 d . U .
H67 H 0.2574 0.3561 0.0737 0.112 Uiso 1 1 calc R U .
C68 C 0.3242(2) 0.3629(3) 0.1181(3) 0.051(3) Uani 1 1 d . U .
H68 H 0.3319 0.3665 0.1404 0.061 Uiso 1 1 calc R U .
C69 C 0.3035(3) 0.3572(4) 0.0524(3) 0.085(4) Uani 1 1 d . U .
H69 H 0.2959 0.3552 0.0298 0.102 Uiso 1 1 calc R U .
C70 C 0.3458(3) 0.3606(3) 0.0915(3) 0.057(3) Uani 1 1 d . U .
H70 H 0.3688 0.3596 0.0962 0.068 Uiso 1 1 calc R U .
C71 C 0.0952(2) 0.3360(3) 0.4574(3) 0.045(2) Uani 1 1 d . U .
C72 C 0.0788(3) 0.3131(3) 0.4341(3) 0.068(3) Uani 1 1 d . U .
C73 C 0.0520(3) 0.2958(4) 0.4453(4) 0.105(6) Uani 1 1 d . U .
H73 H 0.0430 0.3005 0.4668 0.126 Uiso 1 1 calc R U .
C74 C 0.0880(3) 0.3093(5) 0.4009(4) 0.107(5) Uani 1 1 d . U .
H74 H 0.1038 0.3226 0.3914 0.128 Uiso 1 1 calc R U .
C75 C 0.0372(4) 0.2719(5) 0.4272(6) 0.155(8) Uani 1 1 d . U .
H75 H 0.0190 0.2611 0.4361 0.186 Uiso 1 1 calc R U .
C76 C 0.0751(4) 0.2868(6) 0.3807(6) 0.178(8) Uani 1 1 d . U .
H76 H 0.0814 0.2845 0.3577 0.213 Uiso 1 1 calc R U .
C77 C 0.0495(4) 0.2655(6) 0.3979(8) 0.196(5) Uani 1 1 d . U .
C78 C 0.0484(4) 0.2265(6) 0.3520(7) 0.196(5) Uani 1 1 d . U .
C79 C 0.0338(4) 0.2229(5) 0.3209(7) 0.174(8) Uani 1 1 d . U .
H79 H 0.0137 0.2329 0.3155 0.209 Uiso 1 1 calc R U .
C80 C 0.0774(4) 0.2138(5) 0.3612(6) 0.159(8) Uani 1 1 d . U .
H80 H 0.0875 0.2194 0.3819 0.191 Uiso 1 1 calc R U .
C81 C 0.0492(3) 0.2038(4) 0.2971(5) 0.117(6) Uani 1 1 d . U .
H81 H 0.0405 0.2016 0.2750 0.140 Uiso 1 1 calc R U .
C82 C 0.0779(3) 0.1882(3) 0.3068(4) 0.079(4) Uani 1 1 d . U .
C83 C 0.0929(3) 0.1920(4) 0.3404(4) 0.120(6) Uani 1 1 d . U .
H83 H 0.1116 0.1807 0.3476 0.144 Uiso 1 1 calc R U .
C84 C 0.0937(2) 0.1647(3) 0.2845(3) 0.048(3) Uani 1 1 d . U .
C85 C 0.0888(3) 0.4172(3) 0.4674(3) 0.049(2) Uani 1 1 d . U .
C86 C 0.0660(3) 0.4401(3) 0.4532(3) 0.057(3) Uani 1 1 d . U .
C87 C 0.0351(3) 0.4451(3) 0.4661(3) 0.071(3) Uani 1 1 d . U .
H87 H 0.0288 0.4350 0.4862 0.085 Uiso 1 1 calc R U .
C88 C 0.0778(4) 0.4583(4) 0.4241(4) 0.096(5) Uani 1 1 d . U .
H88 H 0.0998 0.4570 0.4159 0.115 Uiso 1 1 calc R U .
C89 C 0.0117(4) 0.4651(4) 0.4504(4) 0.109(5) Uani 1 1 d . U .
H89 H -0.0101 0.4676 0.4590 0.131 Uiso 1 1 calc R U .
C90 C 0.0528(5) 0.4789(4) 0.4084(4) 0.123(6) Uani 1 1 d . U .
H90 H 0.0589 0.4904 0.3891 0.148 Uiso 1 1 calc R U .
C91 C 0.0232(5) 0.4816(5) 0.4204(4) 0.138(7) Uani 1 1 d . U .
C92 C 0.1603(2) 0.3313(2) 0.5265(3) 0.044(2) Uani 1 1 d . U .
C93 C 0.1836(2) 0.3091(3) 0.5424(3) 0.049(2) Uani 1 1 d . U .
C94 C 0.1764(3) 0.2949(3) 0.5734(3) 0.060(3) Uani 1 1 d . U .
H94 H 0.1562 0.2998 0.5844 0.072 Uiso 1 1 calc R U .
C95 C 0.2152(3) 0.3034(3) 0.5284(3) 0.069(3) Uani 1 1 d . U .
H95 H 0.2215 0.3136 0.5083 0.083 Uiso 1 1 calc R U .
C96 C 0.1968(3) 0.2745(3) 0.5881(3) 0.079(4) Uani 1 1 d . U .
H96 H 0.1903 0.2641 0.6079 0.094 Uiso 1 1 calc R U .
C97 C 0.2372(3) 0.2833(3) 0.5434(3) 0.066(3) Uani 1 1 d . U .
H97 H 0.2581 0.2792 0.5333 0.079 Uiso 1 1 calc R U .
C98 C 0.2280(3) 0.2693(3) 0.5734(3) 0.071(3) Uani 1 1 d . U .
C99 C 0.1861(2) 0.4024(3) 0.4043(3) 0.052(3) Uani 1 1 d . U .
C100 C 0.2151(3) 0.3655(3) 0.4332(3) 0.0768(15) Uani 1 1 d D U .
C101 C 0.2369(3) 0.3857(3) 0.3831(3) 0.054(3) Uani 1 1 d . U .
C102 C 0.2637(2) 0.3850(3) 0.3563(3) 0.043(2) Uani 1 1 d . U .
C103 C 0.2823(3) 0.3597(3) 0.3536(3) 0.064(3) Uani 1 1 d . U .
H103 H 0.2795 0.3430 0.3682 0.076 Uiso 1 1 calc R U .
C104 C 0.2686(3) 0.4091(3) 0.3365(3) 0.066(3) Uani 1 1 d . U .
H104 H 0.2552 0.4266 0.3385 0.079 Uiso 1 1 calc R U .
C105 C 0.3054(3) 0.3599(3) 0.3286(3) 0.074(4) Uani 1 1 d . U .
H105 H 0.3173 0.3418 0.3253 0.089 Uiso 1 1 calc R U .
C106 C 0.2936(3) 0.4074(3) 0.3133(3) 0.076(4) Uani 1 1 d . U .
H106 H 0.2976 0.4247 0.2999 0.091 Uiso 1 1 calc R U .
C107 C 0.0629(3) 0.2616(3) 0.1726(3) 0.082(4) Uani 1 1 d . U .
C108 C 0.1810(2) 0.3450(2) 0.2929(3) 0.044(2) Uani 1 1 d . U .
N1 N 0.21794(19) 0.3641(2) 0.1892(2) 0.053(2) Uani 1 1 d . U .
N2 N 0.1804(3) 0.3429(4) 0.1499(3) 0.134(7) Uani 1 1 d . U .
H2A H 0.1764 0.3353 0.1298 0.161 Uiso 1 1 calc R U .
H2B H 0.1646 0.3435 0.1652 0.161 Uiso 1 1 calc R U .
N3 N 0.25943(19) 0.3832(3) 0.2252(2) 0.077(4) Uani 1 1 d . U .
H3A H 0.2801 0.3882 0.2291 0.093 Uiso 1 1 calc R U .
H3B H 0.2446 0.3849 0.2413 0.093 Uiso 1 1 calc R U .
N4 N 0.2335(2) 0.3520(3) 0.1329(2) 0.075(3) Uani 1 1 d . U .
N5 N 0.27484(19) 0.3707(2) 0.1707(2) 0.050(2) Uani 1 1 d . U .
N6 N 0.33587(19) 0.3595(2) 0.0583(2) 0.046(2) Uani 1 1 d . U .
N7 N -0.16390(19) 0.1454(2) 0.1672(2) 0.044(2) Uani 1 1 d . U .
N8 N -0.1278(2) 0.1354(4) 0.1212(3) 0.144(7) Uani 1 1 d . U .
H8A H -0.1104 0.1364 0.1344 0.172 Uiso 1 1 calc R U .
H8B H -0.1253 0.1317 0.0996 0.172 Uiso 1 1 calc R U .
N9 N -0.2026(3) 0.1617(4) 0.2069(3) 0.132(6) Uani 1 1 d . U .
H9A H -0.2231 0.1658 0.2129 0.158 Uiso 1 1 calc R U .
H9B H -0.1866 0.1631 0.2217 0.158 Uiso 1 1 calc R U .
N10 N -0.2222(2) 0.1519(3) 0.1548(2) 0.069(3) Uani 1 1 d . U .
N11 N -0.1848(2) 0.1374(3) 0.1106(2) 0.067(3) Uani 1 1 d . U .
N12 N -0.2947(2) 0.1310(2) 0.0515(2) 0.052(2) Uani 1 1 d . U .
N13 N 0.1882(2) 0.3829(3) 0.4324(3) 0.0716(16) Uani 1 1 d . U .
N14 N 0.2230(3) 0.3509(3) 0.4593(3) 0.105(2) Uani 1 1 d D U .
H14A H 0.2107 0.3520 0.4775 0.125 Uiso 1 1 calc R U .
H14B H 0.2408 0.3396 0.4592 0.125 Uiso 1 1 calc R U .
N15 N 0.1598(3) 0.4185(4) 0.3999(4) 0.129(6) Uani 1 1 d . U .
H15A H 0.1575 0.4294 0.3816 0.155 Uiso 1 1 calc R U .
H15B H 0.1441 0.4185 0.4153 0.155 Uiso 1 1 calc R U .
N16 N 0.2410(2) 0.3665(3) 0.4101(3) 0.0771(17) Uani 1 1 d . U .
N17 N 0.2098(2) 0.4035(2) 0.3788(3) 0.062(3) Uani 1 1 d . U .
N18 N 0.31321(17) 0.38294(19) 0.3081(2) 0.0365(18) Uani 1 1 d . U .
O1 O 0.19651(18) 0.41020(18) 0.2506(2) 0.063(2) Uani 1 1 d . U .
O2 O 0.15196(16) 0.42193(18) 0.2828(2) 0.063(2) Uani 1 1 d . U .
O3 O 0.2439(3) 0.5326(2) 0.3236(3) 0.109(4) Uani 1 1 d . U .
O4 O 0.34747(19) 0.61110(19) 0.2365(2) 0.064(2) Uani 1 1 d . U .
O5 O 0.37672(19) 0.6055(2) 0.2846(2) 0.075(3) Uani 1 1 d . U .
O6 O 0.1476(2) 0.3973(2) 0.1977(2) 0.086(3) Uani 1 1 d . U .
O7 O 0.1028(2) 0.4100(2) 0.2287(2) 0.075(2) Uani 1 1 d . U .
O8 O 0.0635(3) 0.4682(4) 0.0851(4) 0.180(7) Uani 1 1 d . U .
O9 O 0.1465(2) 0.58209(19) 0.0330(2) 0.069(2) Uani 1 1 d . U .
O10 O 0.11177(19) 0.57569(19) -0.01080(19) 0.063(2) Uani 1 1 d . U .
O11 O 0.14764(18) 0.33580(19) 0.21574(19) 0.065(2) Uani 1 1 d . U .
O12 O 0.10178(18) 0.3484(2) 0.2452(2) 0.071(2) Uani 1 1 d . U .
O13 O 0.0452(3) 0.2406(3) 0.1529(2) 0.114(4) Uani 1 1 d . U .
O14 O -0.08749(17) 0.16495(17) 0.18523(19) 0.0560(19) Uani 1 1 d . U .
O15 O -0.05561(19) 0.15454(19) 0.2312(2) 0.064(2) Uani 1 1 d . U .
O16 O 0.19974(17) 0.34615(17) 0.26699(18) 0.0558(18) Uani 1 1 d . U .
O17 O 0.15329(19) 0.3590(2) 0.29530(19) 0.064(2) Uani 1 1 d . U .
O18 O 0.2181(3) 0.2776(2) 0.4098(3) 0.105(4) Uani 1 1 d . U .
O19 O 0.14840(19) 0.14833(17) 0.43565(19) 0.058(2) Uani 1 1 d . U .
O20 O 0.1759(2) 0.15747(19) 0.4844(2) 0.076(3) Uani 1 1 d . U .
O21 O 0.1205(2) 0.3480(2) 0.44596(19) 0.066(2) Uani 1 1 d . U .
O22 O 0.08202(17) 0.34045(17) 0.48519(18) 0.0521(18) Uani 1 1 d . U .
O23 O 0.0308(2) 0.2469(4) 0.3745(5) 0.197(5) Uani 1 1 d . U .
O24 O 0.08069(18) 0.16087(18) 0.25510(19) 0.058(2) Uani 1 1 d . U .
O25 O 0.11884(17) 0.15013(19) 0.29561(18) 0.058(2) Uani 1 1 d . U .
O26 O 0.1170(2) 0.41237(19) 0.4534(2) 0.072(2) Uani 1 1 d . U .
O27 O 0.07961(17) 0.40428(18) 0.49505(19) 0.0549(18) Uani 1 1 d . U .
O28 O 0.0000 0.5000 0.4050(4) 0.155(6) Uani 1 2 d S TU P
O29 O 0.16990(18) 0.34654(19) 0.5002(2) 0.062(2) Uani 1 1 d . U .
O30 O 0.13124(16) 0.33544(18) 0.5396(2) 0.0574(19) Uani 1 1 d . U .
O31 O 0.2500 0.2500 0.5913(3) 0.114(6) Uani 1 2 d S TU 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
O16 Zn1 O1 89.0(3) . .
O16 Zn1 O11 89.9(3) . .
O1 Zn1 O11 154.8(3) . .
O16 Zn1 O6 159.3(3) . .
O1 Zn1 O6 88.4(4) . .
O11 Zn1 O6 84.0(4) . .
O16 Zn1 N1 101.8(3) . .
O1 Zn1 N1 103.1(3) . .
O11 Zn1 N1 101.8(3) . .
O6 Zn1 N1 98.7(4) . .
O7 Zn2 O17 156.2(3) . .
O7 Zn2 O2 91.8(4) . .
O17 Zn2 O2 86.5(3) . .
O7 Zn2 O12 85.5(4) . .
O17 Zn2 O12 88.8(4) . .
O2 Zn2 O12 161.8(3) . .
O7 Zn2 N6 107.2(3) . 16_455
O17 Zn2 N6 96.5(3) . 16_455
O2 Zn2 N6 99.1(3) . 16_455
O12 Zn2 N6 98.9(3) . 16_455
O14 Zn3 O19 87.6(3) . 12_454
O14 Zn3 O4 158.8(3) . 13_445
O19 Zn3 O4 88.6(3) 12_454 13_445
O14 Zn3 N7 103.3(3) . .
O19 Zn3 N7 102.3(3) 12_454 .
O4 Zn3 N7 97.8(3) 13_445 .
O14 Zn3 O10 90.0(3) . 16_455
O19 Zn3 O10 156.4(3) 12_454 16_455
O4 Zn3 O10 85.2(3) 13_445 16_455
N7 Zn3 O10 101.0(3) . 16_455
O20 Zn4 O5 88.8(4) 12_454 13_445
O20 Zn4 O9 158.9(3) 12_454 16_455
O5 Zn4 O9 88.6(4) 13_445 16_455
O20 Zn4 O15 87.2(4) 12_454 .
O5 Zn4 O15 157.1(3) 13_445 .
O9 Zn4 O15 87.0(4) 16_455 .
O20 Zn4 N12 97.6(3) 12_454 4
O5 Zn4 N12 103.8(4) 13_445 4
O9 Zn4 N12 103.4(4) 16_455 4
O15 Zn4 N12 99.1(3) . 4
O26 Zn5 N13 104.4(4) . .
O26 Zn5 O24 90.0(4) . 3
N13 Zn5 O24 101.4(4) . 3
O26 Zn5 O29 154.8(3) . .
N13 Zn5 O29 100.7(4) . .
O24 Zn5 O29 86.0(3) 3 .
O26 Zn5 O21 87.1(4) . .
N13 Zn5 O21 99.2(4) . .
O24 Zn5 O21 159.3(3) 3 .
O29 Zn5 O21 87.9(3) . .
O30 Zn6 N18 100.7(3) . 16_455
O30 Zn6 O22 91.0(3) . .
N18 Zn6 O22 102.0(3) 16_455 .
O30 Zn6 O27 163.9(3) . .
N18 Zn6 O27 95.3(3) 16_455 .
O22 Zn6 O27 87.3(3) . .
O30 Zn6 O25 88.2(3) . 3
N18 Zn6 O25 98.8(3) 16_455 3
O22 Zn6 O25 158.9(3) . 3
O27 Zn6 O25 87.7(3) . 3
O2 C1 O1 127.9(11) . .
O2 C1 C2 116.8(10) . .
O1 C1 C2 115.2(9) . .
C4 C2 C3 123.3(12) . .
C4 C2 C1 118.2(9) . .
C3 C2 C1 118.4(11) . .
C2 C3 C5 114.9(12) . .
C2 C4 C6 119.4(11) . .
C7 C5 C3 120.3(11) . .
C7 C6 C4 117.4(13) . .
C5 C7 C6 124.4(13) . .
C5 C7 O3 125.0(11) . .
C6 C7 O3 110.6(13) . .
C10 C8 C9 122.0(13) . .
C10 C8 O3 115.1(13) . .
C9 C8 O3 122.6(12) . .
C8 C9 C11 120.0(13) . .
C8 C10 C12 119.6(14) . .
C9 C11 C13 120.9(13) . .
C10 C12 C13 118.6(12) . .
C11 C13 C12 118.4(11) . .
C11 C13 C14 121.3(11) . .
C12 C13 C14 120.3(10) . .
O4 C14 O5 123.8(11) . .
O4 C14 C13 117.7(10) . .
O5 C14 C13 118.5(11) . .
O6 C15 O7 126.8(12) . .
O6 C15 C16 114.4(13) . .
O7 C15 C16 118.2(13) . .
C17 C16 C15 123.7(15) . .
C17 C16 C18 120.9(14) . .
C15 C16 C18 114.9(14) . .
C16 C17 C19 124(2) . .
C20 C18 C16 114.2(19) . .
C21 C19 C17 116(2) . .
C18 C20 C21 119(2) . .
C19 C21 O8 122(2) . .
C19 C21 C20 124.8(18) . .
O8 C21 C20 114(2) . .
C24 C22 C23 120.2(14) . .
C24 C22 O8 124.0(13) . .
C23 C22 O8 115.2(15) . .
C22 C23 C26 118.7(13) . .
C22 C24 C25 119.8(13) . .
C27 C25 C24 120.4(13) . .
C27 C26 C23 121.0(12) . .
C26 C27 C25 119.3(12) . .
C26 C27 C28 120.5(11) . .
C25 C27 C28 120.0(11) . .
O10 C28 O9 126.2(11) . .
O10 C28 C27 117.9(10) . .
O9 C28 C27 115.7(10) . .
O12 C29 O11 128.5(11) . .
O12 C29 C30 116.4(9) . .
O11 C29 C30 115.1(10) . .
C32 C30 C31 118.6(11) . .
C32 C30 C29 122.7(9) . .
C31 C30 C29 118.6(11) . .
C33 C31 C30 118.8(12) . .
C34 C32 C30 123.8(10) . .
C31 C33 C107 119.2(11) . .
C107 C34 C32 117.4(12) . .
C37 C35 C36 119.8(11) . .
C37 C35 O13 122.1(12) . .
C36 C35 O13 117.6(13) . .
C35 C36 C38 118.8(12) . .
C35 C37 C39 123.1(11) . .
C40 C38 C36 121.6(11) . .
C37 C39 C40 117.5(11) . .
C38 C40 C39 119.1(10) . .
C38 C40 C41 124.0(10) . .
C39 C40 C41 116.9(10) . .
O15 C41 O14 125.0(10) . .
O15 C41 C40 118.8(9) . .
O14 C41 C40 116.2(10) . .
C43 C42 C44 119.2(11) . .
C43 C42 C108 124.7(10) . .
C44 C42 C108 116.1(10) . .
C42 C43 C46 121.4(11) . .
C42 C44 C45 119.0(11) . .
C47 C45 C44 118.0(13) . .
C47 C46 C43 122.1(12) . .
C45 C47 O18 117.1(14) . .
C45 C47 C46 120.2(12) . .
O18 C47 C46 122.5(13) . .
C50 C48 C49 122.4(12) . .
C50 C48 O18 119.7(11) . .
C49 C48 O18 117.7(11) . .
C51 C49 C48 121.5(12) . .
C48 C50 C52 117.0(10) . .
C49 C51 C53 121.1(11) . .
C53 C52 C50 121.2(10) . .
C52 C53 C51 116.5(11) . .
C52 C53 C54 122.8(10) . .
C51 C53 C54 120.5(10) . .
O20 C54 O19 123.4(11) . .
O20 C54 C53 116.4(10) . .
O19 C54 C53 120.3(10) . .
N7 C55 N11 125.4(10) . .
N7 C55 N8 121.1(10) . .
N11 C55 N8 113.5(10) . .
N9 C56 N10 115.9(10) . .
N9 C56 N7 119.1(9) . .
N10 C56 N7 124.9(10) . .
N11 C57 N10 127.6(10) . .
N11 C57 C58 115.4(9) . .
N10 C57 C58 116.9(8) . .
C59 C58 C60 119.8(9) . .
C59 C58 C57 120.2(9) . .
C60 C58 C57 120.0(9) . .
C58 C59 C62 119.5(10) . .
C58 C60 C61 117.5(10) . .
N12 C61 C60 120.0(11) . .
N12 C62 C59 121.2(10) . .
N3 C63 N5 117.1(9) . .
N3 C63 N1 119.4(9) . .
N5 C63 N1 123.5(10) . .
N4 C64 N2 116.6(11) . .
N4 C64 N1 122.8(10) . .
N2 C64 N1 120.5(10) . .
N4 C65 N5 125.4(9) . .
N4 C65 C66 117.6(10) . .
N5 C65 C66 117.0(9) . .
C67 C66 C68 118.2(10) . .
C67 C66 C65 121.3(10) . .
C68 C66 C65 120.4(10) . .
C66 C67 C69 121.5(11) . .
C70 C68 C66 117.5(10) . .
N6 C69 C67 121.7(11) . .
C68 C70 N6 123.4(10) . .
O22 C71 O21 127.6(10) . .
O22 C71 C72 117.2(9) . .
O21 C71 C72 115.2(9) . .
C74 C72 C73 116.3(12) . .
C74 C72 C71 122.8(12) . .
C73 C72 C71 120.9(11) . .
C72 C73 C75 125.5(14) . .
C72 C74 C76 122.6(18) . .
C77 C75 C73 117.2(18) . .
C74 C76 C77 115.9(17) . .
C75 C77 O23 119.7(18) . .
C75 C77 C76 120.9(17) . .
O23 C77 C76 114(2) . .
C80 C78 C79 124.3(16) . .
C80 C78 O23 121(2) . .
C79 C78 O23 114(2) . .
C78 C79 C81 118.5(18) . .
C78 C80 C83 121.0(17) . .
C82 C81 C79 118.7(17) . .
C81 C82 C83 122.0(12) . .
C81 C82 C84 121.9(12) . .
C83 C82 C84 115.9(12) . .
C80 C83 C82 114.9(16) . .
O25 C84 O24 124.4(9) . .
O25 C84 C82 118.8(10) . .
O24 C84 C82 116.9(10) . .
O26 C85 O27 123.1(9) . .
O26 C85 C86 120.2(10) . .
O27 C85 C86 116.5(9) . .
C87 C86 C85 122.6(11) . .
C87 C86 C88 119.4(11) . .
C85 C86 C88 117.9(10) . .
C86 C87 C89 122.7(13) . .
C86 C88 C90 116.1(13) . .
C87 C89 C91 116.8(14) . .
C91 C90 C88 121.8(16) . .
C90 C91 O28 121.2(18) . .
C90 C91 C89 122.8(14) . .
O28 C91 C89 116.0(16) . .
O30 C92 O29 121.2(9) . .
O30 C92 C93 119.4(9) . .
O29 C92 C93 119.4(9) . .
C94 C93 C95 116.6(10) . .
C94 C93 C92 122.0(9) . .
C95 C93 C92 121.2(10) . .
C96 C94 C93 123.2(11) . .
C97 C95 C93 121.7(12) . .
C94 C96 C98 118.4(12) . .
C98 C97 C95 118.5(10) . .
C97 C98 C96 121.4(11) . .
C97 C98 O31 121.8(11) . .
C96 C98 O31 116.8(12) . .
N15 C99 N17 116.8(11) . .
N15 C99 N13 119.6(10) . .
N17 C99 N13 123.4(10) . .
N14 C100 N13 121.6(11) . .
N14 C100 N16 111.3(11) . .
N13 C100 N16 125.5(11) . .
N17 C101 N16 123.6(9) . .
N17 C101 C102 119.9(10) . .
N16 C101 C102 116.4(10) . .
C104 C102 C103 122.2(9) . .
C104 C102 C101 119.8(10) . .
C103 C102 C101 118.0(10) . .
C102 C103 C105 115.8(10) . .
C102 C104 C106 117.1(11) . .
N18 C105 C103 127.2(11) . .
N18 C106 C104 125.2(11) . .
C34 C107 O13 116.1(13) . .
C34 C107 C33 122.1(12) . .
O13 C107 C33 121.6(11) . .
O16 C108 O17 124.1(10) . .
O16 C108 C42 118.1(9) . .
O17 C108 C42 117.7(9) . .
C64 N1 C63 115.8(9) . .
C64 N1 Zn1 122.7(7) . .
C63 N1 Zn1 121.2(7) . .
C65 N4 C64 118.1(10) . .
C63 N5 C65 114.3(8) . .
C69 N6 C70 117.1(9) . .
C69 N6 Zn2 122.7(7) . 8_554
C70 N6 Zn2 120.1(6) . 8_554
C55 N7 C56 114.1(9) . .
C55 N7 Zn3 123.0(7) . .
C56 N7 Zn3 122.7(6) . .
C56 N10 C57 113.1(9) . .
C57 N11 C55 114.2(10) . .
C61 N12 C62 121.6(9) . .
C61 N12 Zn4 121.0(8) . 12_454
C62 N12 Zn4 117.4(7) . 12_454
C100 N13 C99 115.0(9) . .
C100 N13 Zn5 123.0(8) . .
C99 N13 Zn5 122.0(7) . .
C101 N16 C100 116.0(10) . .
C101 N17 C99 116.3(10) . .
C105 N18 C106 112.3(9) . .
C105 N18 Zn6 124.0(7) . 8_554
C106 N18 Zn6 123.7(7) . 8_554
C1 O1 Zn1 127.6(7) . .
C1 O2 Zn2 126.0(8) . .
C8 O3 C7 118.9(10) . .
C14 O4 Zn3 137.3(7) . 13
C14 O5 Zn4 120.8(8) . 13
C15 O6 Zn1 137.8(9) . .
C15 O7 Zn2 117.1(8) . .
C22 O8 C21 118.6(12) . .
C28 O9 Zn4 122.4(7) . 8_554
C28 O10 Zn3 133.0(8) . 8_554
C29 O11 Zn1 128.9(8) . .
C29 O12 Zn2 123.7(7) . .
C107 O13 C35 120.1(10) . .
C41 O14 Zn3 118.6(7) . .
C41 O15 Zn4 137.4(7) . .
C108 O16 Zn1 114.9(7) . .
C108 O17 Zn2 143.4(7) . .
C47 O18 C48 121.6(9) . .
C54 O19 Zn3 122.9(7) . 4
C54 O20 Zn4 135.3(8) . 4
C71 O21 Zn5 128.8(7) . .
C71 O22 Zn6 125.1(7) . .
C77 O23 C78 119.3(11) . .
C84 O24 Zn5 124.4(7) . 7_544
C84 O25 Zn6 131.3(6) . 7_544
C85 O26 Zn5 125.7(7) . .
C85 O27 Zn6 131.2(6) . .
C91 O28 C91 128(2) 2_565 .
C92 O29 Zn5 138.0(6) . .
C92 O30 Zn6 121.2(7) . .
C98 O31 C98 120.4(13) 14 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O16 2.044(7) .
Zn1 O1 2.047(8) .
Zn1 O11 2.063(7) .
Zn1 O6 2.079(9) .
Zn1 N1 2.079(8) .
Zn2 O7 2.008(8) .
Zn2 O17 2.028(7) .
Zn2 O2 2.040(7) .
Zn2 O12 2.052(8) .
Zn2 N6 2.054(7) 16_455
Zn3 O14 2.032(7) .
Zn3 O19 2.033(8) 12_454
Zn3 O4 2.049(8) 13_445
Zn3 N7 2.074(8) .
Zn3 O10 2.109(7) 16_455
Zn4 O20 1.997(8) 12_454
Zn4 O5 2.021(8) 13_445
Zn4 O9 2.036(8) 16_455
Zn4 O15 2.066(8) .
Zn4 N12 2.091(8) 4
Zn5 O26 2.022(7) .
Zn5 N13 2.031(9) .
Zn5 O24 2.055(7) 3
Zn5 O29 2.065(8) .
Zn5 O21 2.076(8) .
Zn6 O30 2.015(7) .
Zn6 N18 2.022(7) 16_455
Zn6 O22 2.025(7) .
Zn6 O27 2.046(7) .
Zn6 O25 2.049(7) 3
C1 O2 1.208(11) .
C1 O1 1.263(13) .
C1 C2 1.556(15) .
C2 C4 1.324(15) .
C2 C3 1.391(15) .
C3 C5 1.439(19) .
C4 C6 1.394(17) .
C5 C7 1.273(18) .
C6 C7 1.363(16) .
C7 O3 1.426(16) .
C8 C10 1.336(18) .
C8 C9 1.342(19) .
C8 O3 1.423(15) .
C9 C11 1.357(17) .
C10 C12 1.385(18) .
C11 C13 1.360(15) .
C12 C13 1.418(18) .
C13 C14 1.490(16) .
C14 O4 1.238(14) .
C14 O5 1.267(13) .
C15 O6 1.220(15) .
C15 O7 1.254(15) .
C15 C16 1.507(17) .
C16 C17 1.34(2) .
C16 C18 1.51(2) .
C17 C19 1.39(2) .
C18 C20 1.41(2) .
C19 C21 1.35(3) .
C20 C21 1.43(3) .
C21 O8 1.427(19) .
C22 C24 1.33(2) .
C22 C23 1.341(19) .
C22 O8 1.415(18) .
C23 C26 1.406(19) .
C24 C25 1.387(19) .
C25 C27 1.340(16) .
C26 C27 1.317(17) .
C27 C28 1.490(16) .
C28 O10 1.217(12) .
C28 O9 1.253(13) .
C29 O12 1.221(13) .
C29 O11 1.239(12) .
C29 C30 1.522(16) .
C30 C32 1.399(16) .
C30 C31 1.406(14) .
C31 C33 1.399(17) .
C32 C34 1.377(16) .
C33 C107 1.436(19) .
C34 C107 1.353(16) .
C35 C37 1.336(18) .
C35 C36 1.346(17) .
C35 O13 1.388(14) .
C36 C38 1.415(16) .
C37 C39 1.350(16) .
C38 C40 1.303(15) .
C39 C40 1.436(14) .
C40 C41 1.490(14) .
C41 O15 1.231(12) .
C41 O14 1.285(11) .
C42 C43 1.316(14) .
C42 C44 1.381(15) .
C42 C108 1.500(14) .
C43 C46 1.372(16) .
C44 C45 1.476(18) .
C45 C47 1.331(18) .
C46 C47 1.347(18) .
C47 O18 1.337(14) .
C48 C50 1.321(16) .
C48 C49 1.346(16) .
C48 O18 1.365(13) .
C49 C51 1.316(16) .
C50 C52 1.462(16) .
C51 C53 1.430(16) .
C52 C53 1.343(14) .
C53 C54 1.467(16) .
C54 O20 1.259(13) .
C54 O19 1.260(13) .
C55 N7 1.299(13) .
C55 N11 1.370(13) .
C55 N8 1.374(14) .
C56 N9 1.287(14) .
C56 N10 1.315(12) .
C56 N7 1.364(12) .
C57 N11 1.250(13) .
C57 N10 1.371(13) .
C57 C58 1.524(13) .
C58 C59 1.305(14) .
C58 C60 1.409(14) .
C59 C62 1.402(14) .
C60 C61 1.427(15) .
C61 N12 1.288(14) .
C62 N12 1.315(13) .
C63 N3 1.314(13) .
C63 N5 1.341(12) .
C63 N1 1.363(12) .
C64 N4 1.307(13) .
C64 N2 1.328(14) .
C64 N1 1.346(14) .
C65 N4 1.295(13) .
C65 N5 1.342(14) .
C65 C66 1.513(14) .
C66 C67 1.304(16) .
C66 C68 1.402(14) .
C67 C69 1.376(15) .
C68 C70 1.345(14) .
C69 N6 1.306(13) .
C70 N6 1.348(13) .
C71 O22 1.213(11) .
C71 O21 1.214(12) .
C71 C72 1.495(15) .
C72 C74 1.351(17) .
C72 C73 1.369(17) .
C73 C75 1.385(19) .
C74 C76 1.35(2) .
C75 C77 1.27(3) .
C76 C77 1.53(3) .
C77 O23 1.427(19) .
C78 C80 1.33(3) .
C78 C79 1.35(3) .
C78 O23 1.428(19) .
C79 C81 1.38(2) .
C80 C83 1.391(19) .
C81 C82 1.380(18) .
C82 C83 1.440(19) .
C82 C84 1.477(15) .
C84 O25 1.260(12) .
C84 O24 1.261(12) .
C85 O26 1.259(12) .
C85 O27 1.266(12) .
C85 C86 1.454(14) .
C86 C87 1.340(15) .
C86 C88 1.458(18) .
C87 C89 1.411(17) .
C88 C90 1.469(18) .
C89 C91 1.44(2) .
C90 C91 1.27(2) .
C91 O28 1.357(16) .
C92 O30 1.272(11) .
C92 O29 1.274(12) .
C92 C93 1.474(14) .
C93 C94 1.381(15) .
C93 C95 1.386(14) .
C94 C96 1.330(16) .
C95 C97 1.367(16) .
C96 C98 1.380(16) .
C97 C98 1.364(17) .
C98 O31 1.396(13) .
C99 N15 1.269(15) .
C99 N17 1.363(12) .
C99 N13 1.386(15) .
C100 N14 1.237(15) .
C100 N13 1.306(15) .
C100 N16 1.363(14) .
C101 N17 1.337(13) .
C101 N16 1.350(15) .
C101 C102 1.484(12) .
C102 C104 1.317(15) .
C102 C103 1.331(14) .
C103 C105 1.331(13) .
C104 C106 1.340(14) .
C105 N18 1.318(13) .
C106 N18 1.336(14) .
C107 O13 1.381(15) .
C108 O16 1.250(11) .
C108 O17 1.256(12) .
N6 Zn2 2.055(7) 8_554
N12 Zn4 2.091(8) 12_454
N18 Zn6 2.022(7) 8_554
O4 Zn3 2.049(8) 13
O5 Zn4 2.020(8) 13
O9 Zn4 2.035(8) 8_554
O10 Zn3 2.109(7) 8_554
O19 Zn3 2.033(8) 4
O20 Zn4 1.997(8) 4
O24 Zn5 2.055(7) 7_544
O25 Zn6 2.049(7) 7_544
O28 C91 1.357(16) 2_565
O31 C98 1.396(13) 14
