#------------------------------------------------------------------------------
#$Date: 2023-12-12 11:56:26 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/61/4326121.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_4326121
loop_
_publ_author_name
'Robert M. Haak'
'Antonello Decortes'
'Eduardo C. Escudero-Adán'
'Marta Martínez Belmonte'
'Eddy Martin'
'Jordi Benet-Buchholz'
'Arjan W. Kleij'
_publ_section_title
;
 Shape-Persistent Octanuclear Zinc Salen Clusters: Synthesis,
 Characterization, and Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7934
_journal_page_last               7936
_journal_paper_doi               10.1021/ic201064d
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C120 H100 N12 O20 Zn8'
_chemical_formula_weight         2553.08
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_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                   16.4536(12)
_cell_length_b                   16.4536(12)
_cell_length_c                   40.860(3)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.48
_cell_volume                     11061.7(14)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            60461
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.75
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.9163
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       Block
_exptl_crystal_F_000             5216
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.038(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         16087
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+20.2950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                13670
_reflns_number_total             16087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201064d_si_003.cif
_cod_data_source_block           mo_rhm465-41
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_diffrn_measurement_specimen_suppport' was replaced with
'_diffrn_measurement_specimen_support' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4326121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.63968(2) 0.67788(2) 0.091068(8) 0.01718(8) Uani 1 1 d D
Zn2 Zn 0.47230(2) 0.64719(2) 0.150054(7) 0.01566(7) Uani 1 1 d .
Zn3 Zn 0.35232(2) 0.47241(2) 0.155066(7) 0.01619(8) Uani 1 1 d .
Zn4 Zn 0.32028(2) 0.64051(2) 0.212803(8) 0.01757(8) Uani 1 1 d D
N1 N 0.74628(15) 0.70331(15) 0.06515(7) 0.0239(5) Uani 1 1 d .
N2 N 0.59674(16) 0.69608(16) 0.04441(7) 0.0252(6) Uani 1 1 d .
N3 N 0.32238(16) 0.61282(16) 0.26201(7) 0.0230(5) Uani 1 1 d .
N4 N 0.27461(15) 0.74644(16) 0.23355(6) 0.0221(5) Uani 1 1 d .
O1 O 0.62779(15) 0.78319(14) 0.11585(7) 0.0240(6) Uani 0.90 1 d PDU
H1O H 0.6410(13) 0.8361(3) 0.1115(3) 0.036 Uiso 0.90 1 d PD
H2O H 0.6048(13) 0.7974(5) 0.1354(3) 0.036 Uiso 0.90 1 d PD
O1' O 0.5954(3) 0.8035(3) 0.0978(4) 0.026(2) Uani 0.10 1 d PDU
H1' H 0.5521(7) 0.8175(5) 0.1074(7) 0.040 Uiso 0.10 1 d PD
H2' H 0.6184(19) 0.8462(3) 0.0921(15) 0.040 Uiso 0.10 1 d PD
O2 O 0.70340(13) 0.61152(13) 0.12255(6) 0.0199(5) Uani 1 1 d .
O3 O 0.53250(12) 0.62668(12) 0.10337(5) 0.0169(4) Uani 1 1 d .
O4 O 0.48894(14) 0.76305(13) 0.13892(6) 0.0224(5) Uani 1 1 d .
O5 O 0.38774(14) 0.70419(13) 0.18198(6) 0.0190(5) Uani 1 1 d .
O6 O 0.39961(13) 0.56330(13) 0.12953(6) 0.0191(5) Uani 1 1 d .
O7 O 0.43701(13) 0.40077(13) 0.17545(6) 0.0183(5) Uani 1 1 d .
O8 O 0.37415(13) 0.53437(13) 0.20133(6) 0.0181(5) Uani 1 1 d .
O9 O 0.76298(14) 0.51947(16) 0.16887(7) 0.0283(6) Uani 1 1 d .
O10 O 0.21643(17) 0.6224(2) 0.18736(9) 0.0195(7) Uani 0.70 1 d PDU
H10O H 0.1698(5) 0.6511(6) 0.1844(5) 0.029 Uiso 0.70 1 d PD
H11O H 0.1974(7) 0.5803(8) 0.1749(5) 0.029 Uiso 0.70 1 d PD
O10' O 0.2016(3) 0.6051(5) 0.1973(2) 0.0349(18) Uani 0.30 1 d PDU
H10' H 0.1865(6) 0.5639(8) 0.1854(6) 0.052 Uiso 0.30 1 d PD
H11' H 0.1546(4) 0.6263(19) 0.2015(11) 0.052 Uiso 0.30 1 d PD
C1 C 0.78489(18) 0.61193(19) 0.12624(8) 0.0196(6) Uani 1 1 d .
C2 C 0.8162(2) 0.5613(2) 0.15121(9) 0.0243(7) Uani 1 1 d .
C3 C 0.8995(2) 0.5568(2) 0.15639(10) 0.0291(8) Uani 1 1 d .
H3 H 0.9198 0.5226 0.1733 0.035 Uiso 1 1 calc R
C4 C 0.9541(2) 0.6012(2) 0.13737(10) 0.0298(8) Uani 1 1 d .
H4 H 1.0109 0.5979 0.1413 0.036 Uiso 1 1 calc R
C5 C 0.9244(2) 0.6498(2) 0.11288(9) 0.0269(8) Uani 1 1 d .
H5 H 0.9613 0.6804 0.0999 0.032 Uiso 1 1 calc R
C6 C 0.84005(18) 0.6555(2) 0.10643(9) 0.0222(7) Uani 1 1 d .
C7 C 0.81822(19) 0.69623(19) 0.07663(8) 0.0238(6) Uani 1 1 d .
H7 H 0.8611 0.7200 0.0643 0.029 Uiso 1 1 calc R
C8 C 0.73590(16) 0.72878(16) 0.03053(7) 0.0238(5) Uani 1 1 d .
H8 H 0.7452 0.6800 0.0164 0.029 Uiso 1 1 calc R
C9 C 0.7974(2) 0.7936(2) 0.02043(9) 0.0278(7) Uani 1 1 d .
C10 C 0.8577(2) 0.7718(2) -0.00117(10) 0.0297(8) Uani 1 1 d .
H10A H 0.8575 0.7192 -0.0108 0.036 Uiso 1 1 calc R
C11 C 0.9192(2) 0.8266(3) -0.00901(11) 0.0423(10) Uani 1 1 d .
H11 H 0.9613 0.8112 -0.0237 0.051 Uiso 1 1 calc R
C12 C 0.9189(3) 0.9036(3) 0.00459(12) 0.0487(11) Uani 1 1 d .
H12 H 0.9608 0.9412 -0.0005 0.058 Uiso 1 1 calc R
C13 C 0.8572(3) 0.9252(2) 0.02564(11) 0.0468(10) Uani 1 1 d .
H13 H 0.8563 0.9784 0.0347 0.056 Uiso 1 1 calc R
C14 C 0.7959(2) 0.8704(2) 0.03393(10) 0.0382(8) Uani 1 1 d .
H14 H 0.7538 0.8857 0.0486 0.046 Uiso 1 1 calc R
C15 C 0.64714(16) 0.75530(16) 0.02598(7) 0.0235(5) Uani 1 1 d .
H15 H 0.6412 0.8087 0.0374 0.028 Uiso 1 1 calc R
C16 C 0.6238(2) 0.7694(2) -0.00951(9) 0.0313(7) Uani 1 1 d .
C17 C 0.5675(2) 0.8303(2) -0.01627(10) 0.0373(8) Uani 1 1 d .
H17 H 0.5450 0.8609 0.0012 0.045 Uiso 1 1 calc R
C18 C 0.5436(3) 0.8470(3) -0.04820(11) 0.0464(10) Uani 1 1 d .
H18 H 0.5038 0.8875 -0.0524 0.056 Uiso 1 1 calc R
C19 C 0.5777(3) 0.8049(3) -0.07352(11) 0.0480(11) Uani 1 1 d .
H19 H 0.5637 0.8182 -0.0954 0.058 Uiso 1 1 calc R
C20 C 0.6325(3) 0.7433(3) -0.06749(12) 0.0450(10) Uani 1 1 d .
H20 H 0.6543 0.7128 -0.0852 0.054 Uiso 1 1 calc R
C21 C 0.6559(3) 0.7256(3) -0.03586(11) 0.0374(9) Uani 1 1 d .
H21 H 0.6941 0.6834 -0.0319 0.045 Uiso 1 1 calc R
C22 C 0.53906(19) 0.65550(19) 0.03058(8) 0.0252(6) Uani 1 1 d .
H22 H 0.5343 0.6585 0.0074 0.030 Uiso 1 1 calc R
C23 C 0.48140(19) 0.60588(19) 0.04811(8) 0.0208(6) Uani 1 1 d .
C24 C 0.47716(18) 0.59909(17) 0.08264(8) 0.0169(6) Uani 1 1 d .
C25 C 0.40595(18) 0.56343(17) 0.09636(8) 0.0173(6) Uani 1 1 d .
C26 C 0.34537(19) 0.53211(19) 0.07612(9) 0.0215(7) Uani 1 1 d .
H26 H 0.2977 0.5093 0.0855 0.026 Uiso 1 1 calc R
C27 C 0.3542(2) 0.5340(2) 0.04194(9) 0.0229(7) Uani 1 1 d .
H27 H 0.3141 0.5096 0.0284 0.027 Uiso 1 1 calc R
C28 C 0.41951(19) 0.57049(19) 0.02830(9) 0.0228(7) Uani 1 1 d .
H28 H 0.4243 0.5726 0.0051 0.027 Uiso 1 1 calc R
C29 C 0.44379(18) 0.81657(18) 0.15557(8) 0.0182(6) Uani 1 1 d .
C30 C 0.4502(2) 0.8998(2) 0.15046(9) 0.0235(7) Uani 1 1 d .
H30 H 0.4871 0.9201 0.1345 0.028 Uiso 1 1 calc R
C31 C 0.4025(2) 0.9542(2) 0.16875(10) 0.0272(8) Uani 1 1 d .
H31 H 0.4078 1.0111 0.1655 0.033 Uiso 1 1 calc R
C32 C 0.3485(2) 0.9250(2) 0.19124(9) 0.0233(7) Uani 1 1 d .
H32 H 0.3155 0.9620 0.2031 0.028 Uiso 1 1 calc R
C33 C 0.3407(2) 0.8401(2) 0.19719(8) 0.0211(6) Uani 1 1 d .
C34 C 0.38844(19) 0.78467(19) 0.17912(8) 0.0184(6) Uani 1 1 d .
C35 C 0.28734(19) 0.81893(19) 0.22386(8) 0.0228(6) Uani 1 1 d .
H35 H 0.2600 0.8617 0.2349 0.027 Uiso 1 1 calc R
C36 C 0.22864(15) 0.72694(15) 0.26343(6) 0.0206(5) Uani 1 1 d .
H36 H 0.1832 0.6900 0.2570 0.025 Uiso 1 1 calc R
C37 C 0.1915(2) 0.79911(19) 0.28064(8) 0.0229(6) Uani 1 1 d .
C38 C 0.11016(19) 0.8188(2) 0.27247(8) 0.0288(7) Uani 1 1 d .
H38 H 0.0804 0.7850 0.2579 0.035 Uiso 1 1 calc R
C39 C 0.0736(2) 0.8881(2) 0.28591(9) 0.0350(8) Uani 1 1 d .
H39 H 0.0194 0.9018 0.2801 0.042 Uiso 1 1 calc R
C40 C 0.1155(2) 0.9358(2) 0.30728(9) 0.0329(7) Uani 1 1 d .
H40 H 0.0899 0.9821 0.3167 0.039 Uiso 1 1 calc R
C41 C 0.1950(2) 0.9174(2) 0.31539(10) 0.0298(7) Uani 1 1 d .
H41 H 0.2238 0.9514 0.3302 0.036 Uiso 1 1 calc R
C42 C 0.2327(2) 0.8499(2) 0.30215(9) 0.0248(7) Uani 1 1 d .
H42 H 0.2875 0.8381 0.3078 0.030 Uiso 1 1 calc R
C43 C 0.28927(16) 0.67621(15) 0.28432(6) 0.0219(5) Uani 1 1 d .
H43 H 0.3350 0.7126 0.2911 0.026 Uiso 1 1 calc R
C44 C 0.2503(2) 0.6415(2) 0.31505(9) 0.0290(7) Uani 1 1 d .
C45 C 0.2781(3) 0.6645(3) 0.34534(11) 0.0376(9) Uani 1 1 d .
H45 H 0.3214 0.7024 0.3469 0.045 Uiso 1 1 calc R
C46 C 0.2438(3) 0.6330(3) 0.37377(11) 0.0502(12) Uani 1 1 d .
H46 H 0.2623 0.6506 0.3946 0.060 Uiso 1 1 calc R
C47 C 0.1821(3) 0.5755(3) 0.37131(13) 0.0566(13) Uani 1 1 d .
H47 H 0.1589 0.5528 0.3905 0.068 Uiso 1 1 calc R
C48 C 0.1547(3) 0.5515(3) 0.34092(12) 0.0494(11) Uani 1 1 d .
H48 H 0.1121 0.5127 0.3392 0.059 Uiso 1 1 calc R
C49 C 0.1892(2) 0.5840(2) 0.31268(10) 0.0358(7) Uani 1 1 d .
H49 H 0.1708 0.5667 0.2918 0.043 Uiso 1 1 calc R
C50 C 0.36118(18) 0.55286(19) 0.27421(8) 0.0220(6) Uani 1 1 d .
H50 H 0.3669 0.5523 0.2973 0.026 Uiso 1 1 calc R
C51 C 0.39737(18) 0.48569(19) 0.25665(8) 0.0179(6) Uani 1 1 d .
C52 C 0.40129(17) 0.47941(18) 0.22240(8) 0.0165(6) Uani 1 1 d .
C53 C 0.43530(18) 0.40646(18) 0.20836(9) 0.0177(6) Uani 1 1 d .
C54 C 0.4637(2) 0.34575(19) 0.22859(8) 0.0198(6) Uani 1 1 d .
H54 H 0.4845 0.2972 0.2192 0.024 Uiso 1 1 calc R
C55 C 0.4626(2) 0.3543(2) 0.26276(9) 0.0236(7) Uani 1 1 d .
H55 H 0.4840 0.3127 0.2764 0.028 Uiso 1 1 calc R
C56 C 0.42984(19) 0.42397(19) 0.27647(9) 0.0210(6) Uani 1 1 d .
H56 H 0.4293 0.4301 0.2996 0.025 Uiso 1 1 calc R
N1S N 1.0602(2) 0.6822(3) 0.20565(13) 0.0709(15) Uani 1 1 d .
C1S C 0.9993(3) 0.7101(3) 0.20047(13) 0.0481(12) Uani 1 1 d .
C2S C 0.9185(3) 0.7451(3) 0.19384(13) 0.0461(11) Uani 1 1 d .
H2S1 H 0.9100 0.7926 0.2079 0.069 Uiso 1 1 calc R
H2S2 H 0.8766 0.7044 0.1984 0.069 Uiso 1 1 calc R
H2S3 H 0.9154 0.7617 0.1708 0.069 Uiso 1 1 calc R
C1Q C 0.2993(3) 0.9958(2) 0.10292(11) 0.0370(9) Uani 1 1 d .
C2Q C 0.2618(3) 0.9177(2) 0.10952(11) 0.0346(9) Uani 1 1 d .
H2Q1 H 0.2052 0.9259 0.1161 0.052 Uiso 1 1 calc R
H2Q2 H 0.2914 0.8903 0.1272 0.052 Uiso 1 1 calc R
H2Q3 H 0.2636 0.8841 0.0897 0.052 Uiso 1 1 calc R
N1Q N 0.3283(3) 1.0575(2) 0.09750(11) 0.0520(10) 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
O2 Zn1 O1 101.44(11) . .
O2 Zn1 O3 94.04(9) . .
O1 Zn1 O3 98.56(9) . .
O2 Zn1 N2 149.58(10) . .
O1 Zn1 N2 107.89(11) . .
O3 Zn1 N2 89.52(10) . .
O2 Zn1 N1 89.73(10) . .
O1 Zn1 N1 99.42(10) . .
O3 Zn1 N1 160.51(10) . .
N2 Zn1 N1 77.85(10) . .
O2 Zn1 O1' 127.4(4) . .
O1 Zn1 O1' 26.0(4) . .
O3 Zn1 O1' 94.08(18) . .
N2 Zn1 O1' 82.3(4) . .
N1 Zn1 O1' 98.8(2) . .
O4 Zn2 O7 113.56(10) . 6_554
O4 Zn2 O6 130.39(10) . .
O7 Zn2 O6 113.16(6) 6_554 .
O4 Zn2 O5 78.85(9) . .
O7 Zn2 O5 110.32(10) 6_554 .
O6 Zn2 O5 99.77(9) . .
O4 Zn2 O3 83.39(9) . .
O7 Zn2 O3 93.13(9) 6_554 .
O6 Zn2 O3 78.38(9) . .
O5 Zn2 O3 154.77(9) . .
O6 Zn3 O9 118.30(11) . 6_554
O6 Zn3 O7 112.90(6) . .
O9 Zn3 O7 125.86(11) 6_554 .
O6 Zn3 O2 109.30(9) . 6_554
O9 Zn3 O2 78.99(9) 6_554 6_554
O7 Zn3 O2 100.22(9) . 6_554
O6 Zn3 O8 92.24(9) . .
O9 Zn3 O8 83.07(10) 6_554 .
O7 Zn3 O8 78.47(9) . .
O2 Zn3 O8 156.70(9) 6_554 .
O5 Zn4 O8 93.68(9) . .
O5 Zn4 O10 103.00(12) . .
O8 Zn4 O10 97.13(11) . .
O5 Zn4 N3 136.75(11) . .
O8 Zn4 N3 91.61(10) . .
O10 Zn4 N3 118.86(12) . .
O5 Zn4 N4 91.05(10) . .
O8 Zn4 N4 168.87(10) . .
O10 Zn4 N4 91.60(12) . .
N3 Zn4 N4 78.10(10) . .
O5 Zn4 O10' 118.0(2) . .
O8 Zn4 O10' 95.5(2) . .
O10 Zn4 O10' 15.0(2) . .
N3 Zn4 O10' 104.2(2) . .
N4 Zn4 O10' 91.1(2) . .
C7 N1 C8 118.8(3) . .
C7 N1 Zn1 124.9(2) . .
C8 N1 Zn1 116.25(18) . .
C22 N2 C15 121.9(3) . .
C22 N2 Zn1 125.7(2) . .
C15 N2 Zn1 111.97(18) . .
C50 N3 C43 119.0(3) . .
C50 N3 Zn4 124.1(2) . .
C43 N3 Zn4 115.87(18) . .
C35 N4 C36 123.1(3) . .
C35 N4 Zn4 126.8(2) . .
C36 N4 Zn4 109.96(17) . .
O1' O1 Zn1 88.2(5) . .
O1 O1' Zn1 65.8(3) . .
C1 O2 Zn1 126.4(2) . .
C1 O2 Zn3 111.24(19) . 6_554
Zn1 O2 Zn3 122.32(10) . 6_554
C24 O3 Zn1 125.8(2) . .
C24 O3 Zn2 107.52(18) . .
Zn1 O3 Zn2 123.48(10) . .
C29 O4 Zn2 116.1(2) . .
C34 O5 Zn4 126.0(2) . .
C34 O5 Zn2 112.3(2) . .
Zn4 O5 Zn2 121.61(10) . .
C25 O6 Zn3 123.79(18) . .
C25 O6 Zn2 111.68(18) . .
Zn3 O6 Zn2 122.13(12) . .
C53 O7 Zn2 124.46(19) . 6_554
C53 O7 Zn3 111.02(18) . .
Zn2 O7 Zn3 122.65(12) 6_554 .
C52 O8 Zn4 126.0(2) . .
C52 O8 Zn3 107.45(18) . .
Zn4 O8 Zn3 122.38(11) . .
C2 O9 Zn3 116.2(2) . 6_554
O10' O10 Zn4 94.1(8) . .
O10 O10' Zn4 70.9(7) . .
O2 C1 C6 125.3(3) . .
O2 C1 C2 116.1(3) . .
C6 C1 C2 118.6(3) . .
O9 C2 C3 122.7(3) . .
O9 C2 C1 117.3(3) . .
C3 C2 C1 120.0(3) . .
C2 C3 C4 121.5(4) . .
C5 C4 C3 118.8(3) . .
C4 C5 C6 121.6(3) . .
C1 C6 C5 119.3(3) . .
C1 C6 C7 124.2(3) . .
C5 C6 C7 115.7(3) . .
N1 C7 C6 125.8(3) . .
N1 C8 C9 112.2(2) . .
N1 C8 C15 107.8(2) . .
C9 C8 C15 113.5(2) . .
C10 C9 C14 120.5(3) . .
C10 C9 C8 118.0(3) . .
C14 C9 C8 121.3(3) . .
C9 C10 C11 120.2(4) . .
C12 C11 C10 119.9(4) . .
C13 C12 C11 119.4(4) . .
C12 C13 C14 121.2(4) . .
C9 C14 C13 118.9(4) . .
N2 C15 C16 116.4(2) . .
N2 C15 C8 106.5(2) . .
C16 C15 C8 113.6(2) . .
C17 C16 C21 118.0(4) . .
C17 C16 C15 117.9(3) . .
C21 C16 C15 124.1(3) . .
C18 C17 C16 121.1(4) . .
C19 C18 C17 119.7(4) . .
C18 C19 C20 120.4(4) . .
C21 C20 C19 120.3(4) . .
C20 C21 C16 120.5(4) . .
N2 C22 C23 124.0(3) . .
C24 C23 C28 119.9(3) . .
C24 C23 C22 124.9(3) . .
C28 C23 C22 114.8(3) . .
O3 C24 C23 125.2(3) . .
O3 C24 C25 117.0(3) . .
C23 C24 C25 117.7(3) . .
O6 C25 C26 122.4(3) . .
O6 C25 C24 117.1(3) . .
C26 C25 C24 120.4(3) . .
C25 C26 C27 120.5(3) . .
C28 C27 C26 120.1(3) . .
C27 C28 C23 121.0(3) . .
O4 C29 C30 122.0(3) . .
O4 C29 C34 117.1(3) . .
C30 C29 C34 120.9(3) . .
C29 C30 C31 120.3(3) . .
C32 C31 C30 119.8(3) . .
C31 C32 C33 121.3(3) . .
C34 C33 C32 119.6(3) . .
C34 C33 C35 125.3(3) . .
C32 C33 C35 114.9(3) . .
O5 C34 C33 126.3(3) . .
O5 C34 C29 115.6(3) . .
C33 C34 C29 118.1(3) . .
N4 C35 C33 124.1(3) . .
N4 C36 C37 115.0(2) . .
N4 C36 C43 104.0(2) . .
C37 C36 C43 115.2(2) . .
C42 C37 C38 118.2(3) . .
C42 C37 C36 124.7(3) . .
C38 C37 C36 116.9(3) . .
C39 C38 C37 119.9(3) . .
C40 C39 C38 120.3(3) . .
C39 C40 C41 120.3(3) . .
C40 C41 C42 120.5(3) . .
C41 C42 C37 120.7(3) . .
N3 C43 C44 113.4(2) . .
N3 C43 C36 105.9(2) . .
C44 C43 C36 112.6(2) . .
C45 C44 C49 119.6(4) . .
C45 C44 C43 120.0(3) . .
C49 C44 C43 120.3(3) . .
C44 C45 C46 121.0(4) . .
C47 C46 C45 119.2(5) . .
C48 C47 C46 119.9(4) . .
C47 C48 C49 120.1(4) . .
C44 C49 C48 120.1(4) . .
N3 C50 C51 127.1(3) . .
C56 C51 C52 120.2(3) . .
C56 C51 C50 115.0(3) . .
C52 C51 C50 124.7(3) . .
O8 C52 C51 125.5(3) . .
O8 C52 C53 116.1(3) . .
C51 C52 C53 118.4(3) . .
O7 C53 C54 122.7(3) . .
O7 C53 C52 117.5(3) . .
C54 C53 C52 119.7(3) . .
C53 C54 C55 121.3(3) . .
C56 C55 C54 119.4(3) . .
C55 C56 C51 120.9(3) . .
N1S C1S C2S 178.9(7) . .
N1Q C1Q C2Q 179.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.986(2) .
Zn1 O1 2.016(2) .
Zn1 O3 2.018(2) .
Zn1 N2 2.055(3) .
Zn1 N1 2.091(3) .
Zn1 O1' 2.210(5) .
Zn2 O4 1.979(2) .
Zn2 O7 1.981(2) 6_554
Zn2 O6 2.010(2) .
Zn2 O5 2.125(2) .
Zn2 O3 2.176(2) .
Zn3 O6 1.983(2) .
Zn3 O9 1.984(2) 6_554
Zn3 O7 2.006(2) .
Zn3 O2 2.124(2) 6_554
Zn3 O8 2.177(2) .
Zn4 O5 1.979(2) .
Zn4 O8 2.014(2) .
Zn4 O10 2.022(3) .
Zn4 N3 2.062(3) .
Zn4 N4 2.079(3) .
Zn4 O10' 2.134(6) .
N1 C7 1.279(4) .
N1 C8 1.485(4) .
N2 C22 1.291(4) .
N2 C15 1.485(4) .
N3 C50 1.277(4) .
N3 C43 1.488(4) .
N4 C35 1.274(4) .
N4 C36 1.472(4) .
O1 O1' 0.968(13) .
O2 C1 1.349(4) .
O2 Zn3 2.124(2) 6_554
O3 C24 1.324(4) .
O4 C29 1.338(4) .
O5 C34 1.329(4) .
O6 C25 1.359(4) .
O7 C53 1.348(4) .
O7 Zn2 1.981(2) 6_554
O8 C52 1.326(4) .
O9 C2 1.326(4) .
O9 Zn3 1.984(2) 6_554
O10 O10' 0.552(8) .
C1 C6 1.412(5) .
C1 C2 1.414(5) .
C2 C3 1.390(5) .
C3 C4 1.395(5) .
C4 C5 1.371(5) .
C5 C6 1.416(4) .
C6 C7 1.436(5) .
C8 C9 1.526(4) .
C8 C15 1.536(4) .
C9 C10 1.376(5) .
C9 C14 1.379(5) .
C10 C11 1.393(5) .
C11 C12 1.382(6) .
C12 C13 1.378(6) .
C13 C14 1.395(5) .
C15 C16 1.518(4) .
C16 C17 1.393(5) .
C16 C21 1.399(6) .
C17 C18 1.390(6) .
C18 C19 1.365(7) .
C19 C20 1.380(7) .
C20 C21 1.379(7) .
C22 C23 1.442(5) .
C23 C24 1.417(5) .
C23 C28 1.425(4) .
C24 C25 1.425(4) .
C25 C26 1.394(4) .
C26 C27 1.404(5) .
C27 C28 1.351(5) .
C29 C30 1.390(4) .
C29 C34 1.425(4) .
C30 C31 1.405(5) .
C31 C32 1.366(5) .
C32 C33 1.423(5) .
C33 C34 1.413(4) .
C33 C35 1.442(5) .
C36 C37 1.509(4) .
C36 C43 1.556(4) .
C37 C42 1.390(5) .
C37 C38 1.416(4) .
C38 C39 1.401(5) .
C39 C40 1.361(5) .
C40 C41 1.383(5) .
C41 C42 1.383(5) .
C43 C44 1.521(4) .
C44 C45 1.372(6) .
C44 C49 1.383(5) .
C45 C46 1.391(6) .
C46 C47 1.391(8) .
C47 C48 1.379(7) .
C48 C49 1.393(5) .
C50 C51 1.446(4) .
C51 C56 1.405(5) .
C51 C52 1.405(5) .
C52 C53 1.443(4) .
C53 C54 1.378(4) .
C54 C55 1.404(5) .
C55 C56 1.384(5) .
N1S C1S 1.122(6) .
C1S C2S 1.474(6) .
C1Q N1Q 1.144(6) .
C1Q C2Q 1.452(6) .
