#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:12:27 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177762 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/06/1540664.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_1540664
loop_
_publ_author_name
'Ju, Huiyeong'
'Park, In-Hyeok'
'Lee, Eunji'
'Kim, Seulgi'
'Jung, Jong Hwa'
'Ikeda, Mari'
'Habata, Yoichi'
'Lee, Shim Sung'
_publ_section_title
;
 Guest-triggered assembly of zinc(ii) supramolecular isomers with
 accompanying dimensional change and reversible
 single-crystal-to-single-crystal transformation
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1600
_journal_paper_doi               10.1039/C5CE02194D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C44 H40 N8 O8 Zn2, 4(C4 H9 N O), 6(H2 O)'
_chemical_formula_sum            'C60 H88 N12 O18 Zn2'
_chemical_formula_weight         1396.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-03 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.0640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5006(5)
_cell_length_b                   20.5981(6)
_cell_length_c                   18.7188(5)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      2.42
_cell_volume                     6754.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            108241
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.8938
_exptl_absorpt_correction_T_min  0.8228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         13269
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0707P)²+23.9313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.2044
_reflns_number_gt                8171
_reflns_number_total             13269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02194d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1540663--1540667.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1540664
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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 0.52563(3) 0.77773(3) 1.09087(3) 0.02203(17) Uani 1 1 d .
Zn2 Zn -0.05935(3) 0.27416(3) 0.87236(4) 0.02437(18) Uani 1 1 d .
O1 O 0.5960(2) 0.73669(19) 1.0559(2) 0.0290(9) Uani 1 1 d .
O2 O 0.5074(2) 0.7591(2) 0.9348(2) 0.0329(10) Uani 1 1 d .
O3 O 0.5680(2) 0.72871(18) 0.7067(2) 0.0272(9) Uani 1 1 d .
O4 O 0.6617(2) 0.66058(19) 0.7210(2) 0.0294(9) Uani 1 1 d .
O5 O -0.0970(2) 0.2709(2) 0.7562(2) 0.0304(9) Uani 1 1 d .
O6 O -0.1868(2) 0.33940(19) 0.7496(2) 0.0308(9) Uani 1 1 d .
O7 O -0.1322(2) 0.26880(19) 0.4037(2) 0.0307(9) Uani 1 1 d .
O8 O -0.0463(2) 0.2389(2) 0.5224(2) 0.0303(9) Uani 1 1 d .
O9 O 0.6641(3) 0.0434(3) 0.7329(5) 0.105(3) Uani 1 1 d .
O10 O 0.8818(3) 0.8189(3) 0.7629(4) 0.0774(17) Uani 1 1 d .
O11 O 0.5114(4) 0.4297(3) 0.7562(3) 0.084(2) Uani 1 1 d .
O12 O 1.0908(5) 0.5013(4) 0.6464(7) 0.176(5) Uani 1 1 d D
N1 N 0.4280(2) 0.7254(2) 1.0615(3) 0.0267(10) Uani 1 1 d .
N2 N 0.2237(3) 0.6300(2) 1.0135(3) 0.0289(11) Uani 1 1 d .
N3 N 0.1042(2) 0.5375(2) 0.9813(2) 0.0251(10) Uani 1 1 d .
N4 N -0.0186(2) 0.3646(2) 0.9100(3) 0.0254(10) Uani 1 1 d .
N5 N 0.0395(3) 0.2246(2) 0.9054(3) 0.0277(10) Uani 1 1 d .
N6 N 0.2491(3) 0.1325(2) 0.9666(3) 0.0295(11) Uani 1 1 d .
N7 N 0.3754(2) 0.0474(2) 1.0049(3) 0.0263(11) Uani 1 1 d .
N8 N 0.4912(2) -0.1298(2) 1.0618(3) 0.0248(10) Uani 1 1 d .
N9 N 0.7073(3) 0.1450(3) 0.7404(3) 0.0483(15) Uani 1 1 d .
N10 N 0.8029(4) 0.8911(3) 0.6787(4) 0.0575(17) Uani 1 1 d .
N11 N 0.5538(4) 0.4808(4) 0.8705(4) 0.072(2) Uani 1 1 d .
N12 N 0.9781(8) 0.5048(7) 0.6334(9) 0.149(5) Uani 1 1 d .
C1 C 0.3815(3) 0.7052(3) 0.9885(3) 0.0312(14) Uani 1 1 d .
H1A H 0.3961 0.7130 0.9470 0.037 Uiso 1 1 calc R
C2 C 0.3133(3) 0.6736(3) 0.9696(3) 0.0319(14) Uani 1 1 d .
H2A H 0.2823 0.6606 0.9164 0.038 Uiso 1 1 calc R
C3 C 0.2897(3) 0.6607(3) 1.0290(3) 0.0266(13) Uani 1 1 d .
C4 C 0.3403(3) 0.6816(3) 1.1069(3) 0.0284(13) Uani 1 1 d .
H4A H 0.3281 0.6742 1.1501 0.034 Uiso 1 1 calc R
C5 C 0.4064(3) 0.7124(3) 1.1191(3) 0.0268(13) Uani 1 1 d .
H5A H 0.4394 0.7255 1.1718 0.032 Uiso 1 1 calc R
C6 C 0.2021(3) 0.6088(3) 1.0750(3) 0.0277(13) Uani 1 1 d .
H6A H 0.1633 0.6389 1.0769 0.033 Uiso 1 1 calc R
H6B H 0.2473 0.6102 1.1274 0.033 Uiso 1 1 calc R
C7 C 0.1702(3) 0.6130(3) 0.9320(3) 0.0282(13) Uani 1 1 d .
H7A H 0.1916 0.5770 0.9131 0.034 Uiso 1 1 calc R
H7B H 0.1631 0.6509 0.8968 0.034 Uiso 1 1 calc R
C8 C 0.0936(3) 0.5927(3) 0.9276(3) 0.0291(13) Uani 1 1 d .
H8A H 0.0704 0.6295 0.9430 0.035 Uiso 1 1 calc R
H8B H 0.0587 0.5802 0.8724 0.035 Uiso 1 1 calc R
C9 C 0.1704(3) 0.5413(3) 1.0592(3) 0.0287(13) Uani 1 1 d .
H9A H 0.2102 0.5107 1.0609 0.034 Uiso 1 1 calc R
H9B H 0.1551 0.5284 1.1011 0.034 Uiso 1 1 calc R
C10 C 0.0628(3) 0.4825(3) 0.9595(3) 0.0236(12) Uani 1 1 d .
C11 C -0.0031(3) 0.4763(3) 0.8854(3) 0.0269(13) Uani 1 1 d .
H11A H -0.0216 0.5125 0.8507 0.032 Uiso 1 1 calc R
C12 C -0.0392(3) 0.4181(3) 0.8647(3) 0.0266(13) Uani 1 1 d .
H12A H -0.0823 0.4151 0.8143 0.032 Uiso 1 1 calc R
C13 C 0.0421(3) 0.3716(3) 0.9817(3) 0.0280(13) Uani 1 1 d .
H13A H 0.0577 0.3350 1.0160 0.034 Uiso 1 1 calc R
C14 C 0.0821(3) 0.4273(3) 1.0078(3) 0.0251(12) Uani 1 1 d .
H14A H 0.1236 0.4289 1.0594 0.030 Uiso 1 1 calc R
C15 C 0.5721(3) 0.7396(3) 0.9808(3) 0.0232(12) Uani 1 1 d .
C16 C 0.6271(3) 0.7194(3) 0.9489(3) 0.0236(12) Uani 1 1 d .
C17 C 0.7020(3) 0.7020(3) 0.9996(3) 0.0294(13) Uani 1 1 d .
H17A H 0.7186 0.7028 1.0555 0.035 Uiso 1 1 calc R
C18 C 0.7516(3) 0.6839(3) 0.9699(3) 0.0354(15) Uani 1 1 d .
H18A H 0.8027 0.6728 1.0055 0.043 Uiso 1 1 calc R
C19 C 0.7286(3) 0.6813(3) 0.8886(3) 0.0292(13) Uani 1 1 d .
H19A H 0.7632 0.6674 0.8684 0.035 Uiso 1 1 calc R
C20 C 0.6541(3) 0.6994(3) 0.8367(3) 0.0221(12) Uani 1 1 d .
C21 C 0.6048(3) 0.7183(3) 0.8676(3) 0.0234(12) Uani 1 1 d .
H21A H 0.5543 0.7310 0.8324 0.028 Uiso 1 1 calc R
C22 C 0.6275(3) 0.6953(3) 0.7480(3) 0.0217(12) Uani 1 1 d .
C23 C 0.0745(3) 0.2250(3) 0.8572(3) 0.0285(13) Uani 1 1 d .
H23A H 0.0500 0.2473 0.8080 0.034 Uiso 1 1 calc R
C24 C 0.1422(3) 0.1957(3) 0.8741(3) 0.0260(12) Uani 1 1 d .
H24A H 0.1631 0.1975 0.8369 0.031 Uiso 1 1 calc R
C25 C 0.1817(3) 0.1625(3) 0.9468(3) 0.0280(13) Uani 1 1 d .
C26 C 0.1458(3) 0.1629(3) 0.9972(3) 0.0325(14) Uani 1 1 d .
H26A H 0.1690 0.1412 1.0469 0.039 Uiso 1 1 calc R
C27 C 0.0781(3) 0.1941(3) 0.9757(4) 0.0350(14) Uani 1 1 d .
H27A H 0.0566 0.1944 1.0125 0.042 Uiso 1 1 calc R
C28 C 0.2948(3) 0.1101(3) 1.0485(3) 0.0371(15) Uani 1 1 d .
H28A H 0.2708 0.0711 1.0586 0.044 Uiso 1 1 calc R
H28B H 0.2961 0.1444 1.0861 0.044 Uiso 1 1 calc R
C29 C 0.2852(3) 0.1266(3) 0.9131(3) 0.0282(13) Uani 1 1 d .
H29A H 0.3239 0.1612 0.9251 0.034 Uiso 1 1 calc R
H29B H 0.2462 0.1323 0.8575 0.034 Uiso 1 1 calc R
C30 C 0.3225(3) 0.0618(3) 0.9217(3) 0.0272(13) Uani 1 1 d .
H30A H 0.2827 0.0277 0.9016 0.033 Uiso 1 1 calc R
H30B H 0.3509 0.0608 0.8890 0.033 Uiso 1 1 calc R
C31 C 0.3751(3) 0.0942(3) 1.0625(4) 0.0372(15) Uani 1 1 d .
H31A H 0.4012 0.1344 1.0587 0.045 Uiso 1 1 calc R
H31B H 0.4036 0.0763 1.1168 0.045 Uiso 1 1 calc R
C32 C 0.4142(3) -0.0088(3) 1.0229(3) 0.0225(12) Uani 1 1 d .
C33 C 0.4096(3) -0.0534(3) 0.9659(3) 0.0254(12) Uani 1 1 d .
H33A H 0.3803 -0.0432 0.9113 0.030 Uiso 1 1 calc R
C34 C 0.4461(3) -0.1116(3) 0.9863(3) 0.0252(12) Uani 1 1 d .
H34A H 0.4395 -0.1411 0.9448 0.030 Uiso 1 1 calc R
C35 C 0.4985(3) -0.0860(3) 1.1171(3) 0.0310(14) Uani 1 1 d .
H35A H 0.5308 -0.0968 1.1709 0.037 Uiso 1 1 calc R
C36 C 0.4634(3) -0.0269(3) 1.1027(3) 0.0315(14) Uani 1 1 d .
H36A H 0.4717 0.0019 1.1453 0.038 Uiso 1 1 calc R
C37 C -0.1540(3) 0.3079(3) 0.7174(3) 0.0255(12) Uani 1 1 d .
C38 C -0.1780(3) 0.3136(3) 0.6298(3) 0.0248(12) Uani 1 1 d .
C39 C -0.2454(3) 0.3465(3) 0.5817(3) 0.0344(14) Uani 1 1 d .
H39A H -0.2763 0.3645 0.6043 0.041 Uiso 1 1 calc R
C40 C -0.2668(3) 0.3528(3) 0.5013(3) 0.0391(16) Uani 1 1 d .
H40A H -0.3122 0.3756 0.4687 0.047 Uiso 1 1 calc R
C41 C -0.2229(3) 0.3261(3) 0.4678(3) 0.0339(14) Uani 1 1 d .
H41A H -0.2385 0.3303 0.4122 0.041 Uiso 1 1 calc R
C42 C -0.1570(3) 0.2939(3) 0.5140(3) 0.0261(12) Uani 1 1 d .
C43 C -0.1340(3) 0.2873(3) 0.5956(3) 0.0242(12) Uani 1 1 d .
H43A H -0.0882 0.2647 0.6277 0.029 Uiso 1 1 calc R
C44 C -0.1077(3) 0.2651(3) 0.4786(3) 0.0273(13) Uani 1 1 d .
C45 C 0.6526(5) 0.1034(4) 0.7309(5) 0.066(2) Uani 1 1 d .
C46 C 0.5754(5) 0.1286(5) 0.7163(7) 0.091(3) Uani 1 1 d .
H46A H 0.5412 0.0920 0.7104 0.137 Uiso 1 1 calc R
H46B H 0.5544 0.1547 0.6675 0.137 Uiso 1 1 calc R
H46C H 0.5800 0.1556 0.7613 0.137 Uiso 1 1 calc R
C47 C 0.6995(4) 0.2143(3) 0.7405(4) 0.0486(18) Uani 1 1 d .
H47A H 0.6469 0.2253 0.7298 0.073 Uiso 1 1 calc R
H47B H 0.7114 0.2333 0.6993 0.073 Uiso 1 1 calc R
H47C H 0.7347 0.2315 0.7926 0.073 Uiso 1 1 calc R
C48 C 0.7834(4) 0.1205(4) 0.7563(5) 0.057(2) Uani 1 1 d .
H48A H 0.7824 0.0729 0.7548 0.086 Uiso 1 1 calc R
H48B H 0.8205 0.1351 0.8090 0.086 Uiso 1 1 calc R
H48C H 0.7979 0.1370 0.7158 0.086 Uiso 1 1 calc R
C49 C 0.8168(5) 0.8420(4) 0.7299(5) 0.0549(19) Uani 1 1 d .
C50 C 0.7535(5) 0.8157(4) 0.7451(5) 0.071(2) Uani 1 1 d .
H50A H 0.7726 0.7798 0.7832 0.106 Uiso 1 1 calc R
H50B H 0.7127 0.7999 0.6951 0.106 Uiso 1 1 calc R
H50C H 0.7336 0.8500 0.7671 0.106 Uiso 1 1 calc R
C51 C 0.7300(5) 0.9234(5) 0.6407(5) 0.082(3) Uani 1 1 d .
H51A H 0.6929 0.9008 0.6539 0.123 Uiso 1 1 calc R
H51B H 0.7123 0.9229 0.5829 0.123 Uiso 1 1 calc R
H51C H 0.7353 0.9684 0.6593 0.123 Uiso 1 1 calc R
C52 C 0.8648(6) 0.9190(5) 0.6660(6) 0.092(3) Uani 1 1 d .
H52A H 0.9113 0.8934 0.6945 0.139 Uiso 1 1 calc R
H52B H 0.8737 0.9638 0.6857 0.139 Uiso 1 1 calc R
H52C H 0.8513 0.9188 0.6090 0.139 Uiso 1 1 calc R
C53 C 0.5055(4) 0.4404(4) 0.8164(5) 0.0520(19) Uani 1 1 d .
C54 C 0.4448(6) 0.4074(5) 0.8309(9) 0.130(5) Uani 1 1 d .
H54A H 0.4140 0.3801 0.7851 0.196 Uiso 1 1 calc R
H54B H 0.4121 0.4401 0.8386 0.196 Uiso 1 1 calc R
H54C H 0.4685 0.3803 0.8787 0.196 Uiso 1 1 calc R
C55 C 0.5490(11) 0.4974(8) 0.9417(8) 0.199(8) Uani 1 1 d .
H55A H 0.5065 0.4737 0.9443 0.298 Uiso 1 1 calc R
H55B H 0.5402 0.5442 0.9424 0.298 Uiso 1 1 calc R
H55C H 0.5968 0.4857 0.9876 0.298 Uiso 1 1 calc R
C56 C 0.6141(5) 0.5108(6) 0.8568(8) 0.123(5) Uani 1 1 d .
H56A H 0.6117 0.4953 0.8063 0.184 Uiso 1 1 calc R
H56B H 0.6637 0.4995 0.9002 0.184 Uiso 1 1 calc R
H56C H 0.6077 0.5581 0.8546 0.184 Uiso 1 1 calc R
C57 C 1.0143(13) 0.4845(6) 0.6156(11) 0.196(11) Uani 1 1 d D
C58 C 1.0044(7) 0.4232(6) 0.5688(8) 0.153(6) Uani 1 1 d D
H58A H 0.9506 0.4101 0.5452 0.230 Uiso 1 1 calc R
H58B H 1.0359 0.3888 0.6040 0.230 Uiso 1 1 calc R
H58C H 1.0201 0.4308 0.5264 0.230 Uiso 1 1 calc R
C59 C 0.8951(6) 0.4870(6) 0.6024(9) 0.141(6) Uani 1 1 d .
H59A H 0.8844 0.4486 0.5682 0.211 Uiso 1 1 calc R
H59B H 0.8635 0.5233 0.5716 0.211 Uiso 1 1 calc R
H59C H 0.8834 0.4775 0.6471 0.211 Uiso 1 1 calc R
C60 C 1.0043(6) 0.5675(4) 0.6890(5) 0.081(3) Uani 1 1 d .
H60A H 1.0585 0.5758 0.7048 0.121 Uiso 1 1 calc R
H60B H 0.9963 0.5601 0.7365 0.121 Uiso 1 1 calc R
H60C H 0.9742 0.6050 0.6598 0.121 Uiso 1 1 calc R
O1W O 0.5699(3) 0.3338(2) 0.7011(3) 0.0522(12) Uiso 1 1 d .
O2W O 0.6942(2) 0.4199(2) 0.7284(3) 0.0432(11) Uiso 1 1 d .
O3W O 0.7458(3) 0.5472(2) 0.7855(3) 0.0498(12) Uiso 1 1 d .
O4W O 0.8781(3) 0.5850(2) 0.7685(3) 0.0586(14) Uiso 1 1 d .
O5W O 0.9208(3) 0.7062(3) 0.8387(4) 0.0787(17) Uiso 1 1 d .
O6W O 0.7755(4) 0.9603(3) 0.8447(4) 0.098(2) Uiso 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
O1 Zn1 O3 108.94(15) . 4_576
O1 Zn1 N8 121.30(17) . 1_565
O3 Zn1 N8 106.97(17) 4_576 1_565
O1 Zn1 N1 112.97(17) . .
O3 Zn1 N1 98.80(16) 4_576 .
N8 Zn1 N1 105.41(18) 1_565 .
O5 Zn2 O7 110.26(16) . 4_566
O5 Zn2 N5 99.39(17) . .
O7 Zn2 N5 113.43(18) 4_566 .
O5 Zn2 N4 108.35(17) . .
O7 Zn2 N4 122.23(17) 4_566 .
N5 Zn2 N4 100.50(18) . .
C15 O1 Zn1 112.3(3) . .
C22 O3 Zn1 117.6(3) . 4_575
C37 O5 Zn2 114.6(3) . .
C44 O7 Zn2 109.4(3) . 4_565
C1 N1 C5 116.7(5) . .
C1 N1 Zn1 125.1(4) . .
C5 N1 Zn1 118.2(4) . .
C3 N2 C6 123.5(4) . .
C3 N2 C7 120.9(4) . .
C6 N2 C7 115.6(4) . .
C10 N3 C9 119.7(4) . .
C10 N3 C8 123.9(4) . .
C9 N3 C8 115.9(4) . .
C12 N4 C13 115.4(5) . .
C12 N4 Zn2 125.0(4) . .
C13 N4 Zn2 118.8(4) . .
C23 N5 C27 115.2(5) . .
C23 N5 Zn2 119.1(4) . .
C27 N5 Zn2 125.5(4) . .
C25 N6 C29 123.6(5) . .
C25 N6 C28 120.3(5) . .
C29 N6 C28 115.8(4) . .
C32 N7 C31 125.0(5) . .
C32 N7 C30 119.6(4) . .
C31 N7 C30 115.1(4) . .
C35 N8 C34 115.0(5) . .
C35 N8 Zn1 121.4(4) . 1_545
C34 N8 Zn1 122.2(4) . 1_545
C45 N9 C47 124.4(7) . .
C45 N9 C48 119.3(6) . .
C47 N9 C48 116.2(6) . .
C49 N10 C51 123.3(7) . .
C49 N10 C52 119.8(7) . .
C51 N10 C52 116.6(7) . .
C53 N11 C55 123.2(11) . .
C53 N11 C56 119.5(8) . .
C55 N11 C56 117.3(11) . .
C57 N12 C59 125(2) . .
C57 N12 C60 119.3(16) . .
C59 N12 C60 115.5(11) . .
N1 C1 C2 123.7(5) . .
C1 C2 C3 120.2(5) . .
N2 C3 C2 122.3(5) . .
N2 C3 C4 122.0(5) . .
C2 C3 C4 115.7(5) . .
C5 C4 C3 119.4(5) . .
N1 C5 C4 124.4(5) . .
N2 C6 C9 111.0(5) . .
N2 C7 C8 110.9(4) . .
N3 C8 C7 109.7(4) . .
N3 C9 C6 110.7(5) . .
N3 C10 C14 122.2(5) . .
N3 C10 C11 122.4(5) . .
C14 C10 C11 115.3(5) . .
C12 C11 C10 119.4(5) . .
N4 C12 C11 124.8(5) . .
N4 C13 C14 124.3(5) . .
C13 C14 C10 120.5(5) . .
O2 C15 O1 123.3(5) . .
O2 C15 C16 120.1(5) . .
O1 C15 C16 116.6(5) . .
C21 C16 C17 118.2(5) . .
C21 C16 C15 120.5(5) . .
C17 C16 C15 121.3(5) . .
C18 C17 C16 120.8(5) . .
C17 C18 C19 120.9(5) . .
C18 C19 C20 119.3(5) . .
C21 C20 C19 119.1(5) . .
C21 C20 C22 120.8(5) . .
C19 C20 C22 120.0(5) . .
C20 C21 C16 121.7(5) . .
O4 C22 O3 125.3(5) . .
O4 C22 C20 119.9(5) . .
O3 C22 C20 114.7(4) . .
N5 C23 C24 124.6(5) . .
C23 C24 C25 120.3(5) . .
N6 C25 C26 122.2(5) . .
N6 C25 C24 122.8(5) . .
C26 C25 C24 115.0(5) . .
C27 C26 C25 120.8(5) . .
N5 C27 C26 124.0(5) . .
N6 C28 C31 111.1(5) . .
N6 C29 C30 111.0(5) . .
N7 C30 C29 112.0(4) . .
N7 C31 C28 111.1(5) . .
N7 C32 C33 122.9(5) . .
N7 C32 C36 122.3(5) . .
C33 C32 C36 114.8(5) . .
C34 C33 C32 121.5(5) . .
N8 C34 C33 124.0(5) . .
N8 C35 C36 125.2(5) . .
C35 C36 C32 119.3(5) . .
O6 C37 O5 122.8(5) . .
O6 C37 C38 120.8(5) . .
O5 C37 C38 116.4(5) . .
C43 C38 C39 119.3(5) . .
C43 C38 C37 121.0(5) . .
C39 C38 C37 119.7(5) . .
C40 C39 C38 119.7(5) . .
C41 C40 C39 120.6(6) . .
C42 C41 C40 120.3(5) . .
C41 C42 C43 120.1(5) . .
C41 C42 C44 121.1(5) . .
C43 C42 C44 118.8(5) . .
C38 C43 C42 120.0(5) . .
O8 C44 O7 122.9(5) . .
O8 C44 C42 119.8(5) . .
O7 C44 C42 117.3(5) . .
O9 C45 N9 120.9(8) . .
O9 C45 C46 119.9(8) . .
N9 C45 C46 119.2(8) . .
O10 C49 N10 119.4(8) . .
O10 C49 C50 121.2(8) . .
N10 C49 C50 119.3(7) . .
O11 C53 N11 120.0(8) . .
O11 C53 C54 119.8(9) . .
N11 C53 C54 120.1(9) . .
N12 C57 O12 123.2(16) . .
N12 C57 C58 128(2) . .
O12 C57 C58 106.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.953(4) .
Zn1 O3 1.956(4) 4_576
Zn1 N8 2.013(5) 1_565
Zn1 N1 2.043(4) .
Zn2 O5 1.968(4) .
Zn2 O7 1.968(4) 4_566
Zn2 N5 2.023(4) .
Zn2 N4 2.026(5) .
O1 C15 1.275(6) .
O2 C15 1.241(6) .
O3 C22 1.276(6) .
O3 Zn1 1.956(4) 4_575
O4 C22 1.227(6) .
O5 C37 1.278(6) .
O6 C37 1.238(6) .
O7 C44 1.269(6) .
O7 Zn2 1.968(4) 4_565
O8 C44 1.239(6) .
O9 C45 1.255(9) .
O10 C49 1.236(9) .
O11 C53 1.204(9) .
O12 C57 1.39(2) .
N1 C1 1.331(7) .
N1 C5 1.346(7) .
N2 C3 1.347(7) .
N2 C6 1.456(7) .
N2 C7 1.461(6) .
N3 C10 1.345(7) .
N3 C9 1.464(6) .
N3 C8 1.471(7) .
N4 C12 1.342(7) .
N4 C13 1.351(7) .
N5 C23 1.349(7) .
N5 C27 1.350(7) .
N6 C25 1.348(7) .
N6 C29 1.461(7) .
N6 C28 1.467(7) .
N7 C32 1.342(7) .
N7 C31 1.447(7) .
N7 C30 1.471(6) .
N8 C35 1.332(7) .
N8 C34 1.350(7) .
N8 Zn1 2.013(5) 1_545
N9 C45 1.317(10) .
N9 C47 1.436(8) .
N9 C48 1.468(8) .
N10 C49 1.335(9) .
N10 C51 1.443(10) .
N10 C52 1.448(10) .
N11 C53 1.329(10) .
N11 C55 1.420(12) .
N11 C56 1.446(12) .
N12 C57 0.994(14) .
N12 C59 1.506(15) .
N12 C60 1.593(17) .
C1 C2 1.379(8) .
C2 C3 1.402(7) .
C3 C4 1.421(7) .
C4 C5 1.363(7) .
C6 C9 1.498(8) .
C7 C8 1.518(7) .
C10 C14 1.398(7) .
C10 C11 1.423(7) .
C11 C12 1.357(8) .
C13 C14 1.352(8) .
C15 C16 1.498(7) .
C16 C21 1.386(7) .
C16 C17 1.394(7) .
C17 C18 1.363(8) .
C18 C19 1.386(7) .
C19 C20 1.398(7) .
C20 C21 1.379(7) .
C20 C22 1.508(7) .
C23 C24 1.356(8) .
C24 C25 1.411(7) .
C25 C26 1.401(8) .
C26 C27 1.360(8) .
C28 C31 1.506(8) .
C29 C30 1.496(8) .
C32 C33 1.381(7) .
C32 C36 1.425(7) .
C33 C34 1.359(8) .
C35 C36 1.365(8) .
C37 C38 1.498(7) .
C38 C43 1.387(7) .
C38 C39 1.399(8) .
C39 C40 1.380(8) .
C40 C41 1.379(8) .
C41 C42 1.365(8) .
C42 C43 1.397(7) .
C42 C44 1.509(7) .
C45 C46 1.500(11) .
C49 C50 1.486(10) .
C53 C54 1.489(11) .
C57 C58 1.501(5) .
