#------------------------------------------------------------------------------
#$Date: 2019-02-28 01:12:30 +0200 (Thu, 28 Feb 2019) $
#$Revision: 213885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/30/7123061.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_7123061
loop_
_publ_author_name
'SiMa, Jia-Yun'
'Li, Hong-Xi'
'Young, david James'
'Braunstein, Pierre'
'Lang, Jian-Ping'
_publ_section_title
;
 Reversible dielectric switching behavior of a 1D coordination polymer
 induced by photo and thermal irradiation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00864K
_journal_year                    2019
_chemical_formula_moiety         '2(C64 H40 N8 O10 Zn2), O'
_chemical_formula_sum            'C128 H80 N16 O21 Zn4'
_chemical_formula_weight         2439.65
_chemical_name_common            {[Zn2(3-bpep)2(2,5-FDC)2]?1.5H2O}n
_chemical_name_systematic        1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-01-18 deposited with the CCDC.    2019-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                114.03(3)
_cell_angle_beta                 91.59(3)
_cell_angle_gamma                103.58(3)
_cell_formula_units_Z            1
_cell_length_a                   11.303(2)
_cell_length_b                   16.818(3)
_cell_length_c                   17.303(4)
_cell_measurement_reflns_used    15667
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      34.8630
_cell_measurement_theta_min      2.1262
_cell_volume                     2891.8(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28229
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         14000
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0856P)²+3.2798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11122
_reflns_number_total             14000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc00864k2.cif
_cod_data_source_block           T
_cod_original_cell_volume        2891.5(12)
_cod_database_code               7123061
_shelx_shelxl_version_number     2018/1
_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'
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 -1.06691(4) -0.67772(3) 0.16219(3) 0.02995(12) Uani 1 1 d . . .
O1 O -0.9166(2) -0.60545(18) 0.23818(19) 0.0374(6) Uani 1 1 d . . .
N1 N -0.6739(5) -1.0243(4) 0.0115(5) 0.0901(19) Uani 1 1 d . U .
C1 C -0.6364(5) -0.9789(4) 0.0973(5) 0.080(2) Uani 1 1 d . U .
H1A H -0.577316 -0.995427 0.121463 0.096 Uiso 1 1 calc R U .
O1W O 0.0766(4) 0.0658(3) 0.2571(3) 0.0316(11) Uani 0.5 1 d . U P
Zn2 Zn -0.24400(4) -0.20820(3) 0.30749(3) 0.02835(12) Uani 1 1 d . . .
O2 O -0.8623(2) -0.56563(18) 0.13253(17) 0.0364(6) Uani 1 1 d . . .
N2 N -1.0929(3) -0.7487(2) 0.0316(2) 0.0332(7) Uani 1 1 d . . .
C2 C -0.6805(5) -0.9119(4) 0.1479(4) 0.0668(15) Uani 1 1 d . . .
H2A H -0.652089 -0.882191 0.206180 0.080 Uiso 1 1 calc R U .
O3 O -0.6465(2) -0.45041(16) 0.23243(15) 0.0274(5) Uani 1 1 d . . .
N3 N -1.1743(3) -0.6063(2) 0.1343(2) 0.0305(6) Uani 1 1 d . . .
C3 C -0.7669(5) -0.8877(4) 0.1139(4) 0.0564(12) Uani 1 1 d . . .
H3A H -0.797947 -0.841139 0.149534 0.068 Uiso 1 1 calc R U .
O4 O -0.4467(3) -0.3363(2) 0.2101(2) 0.0421(7) Uani 1 1 d . . .
C4 C -0.8104(4) -0.9299(3) 0.0279(3) 0.0432(10) Uani 1 1 d . . .
N4 N -1.2110(5) -0.3081(4) 0.5736(3) 0.0779(15) Uani 1 1 d . U .
O5 O -0.3705(2) -0.28004(18) 0.34723(18) 0.0338(6) Uani 1 1 d . . .
N5 N -0.5017(4) -0.3023(3) -0.1533(3) 0.0600(11) Uani 1 1 d . . .
C5 C -0.7595(5) -0.9979(3) -0.0217(4) 0.0635(15) Uani 1 1 d . . .
H5A H -0.784914 -1.026757 -0.080353 0.076 Uiso 1 1 calc R U .
N6 N -0.1426(3) -0.2747(2) 0.21751(19) 0.0272(6) Uani 1 1 d . . .
O6 O -0.3075(3) -0.11764(19) 0.29038(19) 0.0379(6) Uani 1 1 d . . .
C6 C -0.9028(4) -0.9066(3) -0.0135(3) 0.0431(10) Uani 1 1 d . . .
H6A H -0.928073 -0.941950 -0.071686 0.052 Uiso 1 1 calc R U .
N7 N -0.0956(3) -0.1913(2) 0.3920(2) 0.0304(6) Uani 1 1 d . . .
O7 O -0.1119(3) -0.0584(2) 0.2830(2) 0.0518(8) Uani 1 1 d . . .
C7 C -0.9542(4) -0.8387(3) 0.0249(3) 0.0385(9) Uani 1 1 d . . .
H7A H -0.928752 -0.802457 0.082874 0.046 Uiso 1 1 calc R U .
O8 O -0.1730(3) 0.07236(19) 0.25209(19) 0.0413(7) Uani 1 1 d . . .
C8 C -1.0478(4) -0.8178(3) -0.0182(3) 0.0404(9) Uani 1 1 d . . .
N8 N -0.4029(4) 0.1143(3) 0.5458(4) 0.0693(13) Uani 1 1 d . U .
O9 O -0.0402(3) 0.1913(2) 0.2020(2) 0.0576(9) Uani 1 1 d . . .
C9 C -1.0873(5) -0.8629(4) -0.1072(3) 0.0576(13) Uani 1 1 d . . .
H9A H -1.054629 -0.909170 -0.141516 0.069 Uiso 1 1 calc R U .
C10 C -1.1743(5) -0.8382(3) -0.1429(3) 0.0561(12) Uani 1 1 d . . .
H10A H -1.203191 -0.869819 -0.200953 0.067 Uiso 1 1 calc R U .
O10 O -0.1865(3) 0.2626(2) 0.2172(2) 0.0506(8) Uani 1 1 d . . .
C11 C -1.2196(4) -0.7660(3) -0.0928(3) 0.0456(10) Uani 1 1 d . . .
C12 C -1.1755(3) -0.7225(3) -0.0060(3) 0.0346(8) Uani 1 1 d . . .
C13 C -1.2169(3) -0.6458(3) 0.0490(3) 0.0332(8) Uani 1 1 d . . .
C14 C -1.2990(4) -0.6143(3) 0.0130(3) 0.0389(9) Uani 1 1 d . . .
C15 C -1.3423(4) -0.6602(3) -0.0769(3) 0.0474(11) Uani 1 1 d . . .
H15A H -1.395785 -0.639484 -0.100988 0.057 Uiso 1 1 calc R U .
C16 C -1.3057(4) -0.7334(4) -0.1268(3) 0.0511(12) Uani 1 1 d . . .
H16A H -1.336924 -0.763588 -0.184631 0.061 Uiso 1 1 calc R U .
C17 C -1.3364(4) -0.5400(3) 0.0689(3) 0.0393(9) Uani 1 1 d . . .
H17A H -1.389697 -0.516836 0.047585 0.047 Uiso 1 1 calc R U .
C18 C -1.2950(4) -0.5011(3) 0.1548(3) 0.0389(9) Uani 1 1 d . . .
H18A H -1.320616 -0.452106 0.191689 0.047 Uiso 1 1 calc R U .
C19 C -1.2128(3) -0.5361(3) 0.1872(3) 0.0339(8) Uani 1 1 d . . .
C20 C -1.1671(4) -0.4996(3) 0.2785(3) 0.0373(9) Uani 1 1 d . . .
H20A H -1.104093 -0.519562 0.293836 0.045 Uiso 1 1 calc R U .
C21 C -1.2094(4) -0.4394(3) 0.3413(3) 0.0372(9) Uani 1 1 d . . .
H21A H -1.270800 -0.419049 0.324481 0.045 Uiso 1 1 calc R U .
C22 C -1.1706(4) -0.4025(3) 0.4325(3) 0.0407(9) Uani 1 1 d . . .
C23 C -1.0725(5) -0.4173(3) 0.4708(4) 0.0599(14) Uani 1 1 d . . .
H23A H -1.026693 -0.453669 0.436467 0.072 Uiso 1 1 calc R U .
C24 C -1.0429(7) -0.3803(4) 0.5564(5) 0.086(2) Uani 1 1 d . . .
H24A H -0.976466 -0.389246 0.581630 0.103 Uiso 1 1 calc R U .
C25 C -1.1174(8) -0.3266(5) 0.6069(4) 0.088(2) Uani 1 1 d . U .
H25A H -1.100361 -0.303216 0.666045 0.106 Uiso 1 1 calc R U .
C26 C -1.2349(4) -0.3475(3) 0.4878(3) 0.0512(11) Uani 1 1 d . . .
H26A H -1.300429 -0.336968 0.463231 0.061 Uiso 1 1 calc R U .
C27 C -0.8424(3) -0.5617(2) 0.2045(3) 0.0308(8) Uani 1 1 d . . .
C28 C -0.7276(3) -0.5010(2) 0.2627(2) 0.0283(7) Uani 1 1 d . . .
C29 C -0.6892(4) -0.4795(3) 0.3455(3) 0.0433(10) Uani 1 1 d . . .
H29A H -0.729115 -0.504506 0.379925 0.052 Uiso 1 1 calc R U .
C30 C -0.5533(3) -0.3959(2) 0.2987(2) 0.0292(7) Uani 1 1 d . . .
C31 C -0.5763(4) -0.4116(3) 0.3692(3) 0.0420(10) Uani 1 1 d . . .
H31A H -0.527423 -0.383211 0.422204 0.050 Uiso 1 1 calc R U .
C32 C -0.4524(3) -0.3336(2) 0.2819(2) 0.0287(7) Uani 1 1 d . . .
C33 C -0.5469(4) -0.2337(3) -0.1027(4) 0.0508(12) Uani 1 1 d . . .
H33A H -0.603871 -0.217017 -0.128594 0.061 Uiso 1 1 calc R U .
C34 C -0.5147(4) -0.1879(3) -0.0170(3) 0.0433(10) Uani 1 1 d . . .
H34A H -0.548191 -0.140951 0.014548 0.052 Uiso 1 1 calc R U .
C35 C -0.4323(4) -0.2121(3) 0.0220(3) 0.0386(9) Uani 1 1 d . . .
H35A H -0.409983 -0.182009 0.080883 0.046 Uiso 1 1 calc R U .
C36 C -0.3811(3) -0.2819(3) -0.0262(3) 0.0331(8) Uani 1 1 d . . .
C37 C -0.4176(4) -0.3257(3) -0.1140(3) 0.0457(10) Uani 1 1 d . . .
H37A H -0.384171 -0.372136 -0.146839 0.055 Uiso 1 1 calc R U .
C38 C -0.2904(3) -0.3109(3) 0.0122(3) 0.0323(8) Uani 1 1 d . . .
H38A H -0.249920 -0.349770 -0.025002 0.039 Uiso 1 1 calc R U .
C39 C -0.2619(3) -0.2860(2) 0.0954(2) 0.0295(7) Uani 1 1 d . . .
H39A H -0.306777 -0.251348 0.132785 0.035 Uiso 1 1 calc R U .
C40 C -0.1646(3) -0.3095(2) 0.1318(2) 0.0301(7) Uani 1 1 d . . .
C41 C -0.0919(3) -0.3643(3) 0.0813(2) 0.0314(7) Uani 1 1 d . . .
H41A H -0.107814 -0.388946 0.022058 0.038 Uiso 1 1 calc R U .
C42 C 0.0010(3) -0.3809(3) 0.1193(3) 0.0337(8) Uani 1 1 d . . .
H42A H 0.045518 -0.419232 0.086183 0.040 Uiso 1 1 calc R U .
C43 C 0.0292(3) -0.3394(2) 0.2099(3) 0.0314(8) Uani 1 1 d . . .
C44 C -0.0468(3) -0.2873(2) 0.2564(2) 0.0283(7) Uani 1 1 d . . .
C45 C -0.0213(3) -0.2437(2) 0.3485(2) 0.0296(7) Uani 1 1 d . . .
C46 C 0.0759(3) -0.2562(3) 0.3907(3) 0.0343(8) Uani 1 1 d . . .
C47 C 0.1508(4) -0.3109(3) 0.3402(3) 0.0384(9) Uani 1 1 d . . .
H47A H 0.215504 -0.319431 0.367533 0.046 Uiso 1 1 calc R U .
C48 C 0.1287(3) -0.3501(3) 0.2540(3) 0.0361(8) Uani 1 1 d . . .
H48A H 0.178976 -0.384467 0.222982 0.043 Uiso 1 1 calc R U .
C49 C 0.0924(4) -0.2166(3) 0.4805(3) 0.0402(9) Uani 1 1 d . . .
H49A H 0.154404 -0.224963 0.510426 0.048 Uiso 1 1 calc R U .
C50 C 0.0173(4) -0.1657(3) 0.5240(3) 0.0394(9) Uani 1 1 d . . .
H50A H 0.027309 -0.140177 0.583392 0.047 Uiso 1 1 calc R U .
C51 C -0.0765(4) -0.1518(3) 0.4778(3) 0.0347(8) Uani 1 1 d . . .
C52 C -0.2024(4) -0.0454(3) 0.4970(3) 0.0389(9) Uani 1 1 d . . .
H52A H -0.185474 -0.047380 0.444056 0.047 Uiso 1 1 calc R U .
C53 C -0.1539(4) -0.0947(3) 0.5253(3) 0.0414(9) Uani 1 1 d . . .
H53A H -0.169871 -0.093050 0.578253 0.050 Uiso 1 1 calc R U .
C54 C -0.2812(4) 0.0126(3) 0.5425(3) 0.0408(9) Uani 1 1 d . . .
C55 C -0.3106(5) 0.0235(3) 0.6232(3) 0.0545(12) Uani 1 1 d . . .
H55A H -0.279300 -0.007388 0.649068 0.065 Uiso 1 1 calc R U .
C56 C -0.3809(4) 0.0756(3) 0.6653(3) 0.0489(11) Uani 1 1 d . U .
H56A H -0.398767 0.081209 0.719137 0.059 Uiso 1 1 calc R U .
C57 C -0.4245(4) 0.1193(3) 0.6268(3) 0.0566(12) Uani 1 1 d . U .
H57A H -0.473198 0.156101 0.656183 0.068 Uiso 1 1 calc R U .
C58 C -0.3298(4) 0.0581(3) 0.5035(3) 0.0447(10) Uani 1 1 d . . .
H58A H -0.313419 0.051029 0.449015 0.054 Uiso 1 1 calc R U .
C59 C -0.2226(4) -0.0594(3) 0.2802(3) 0.0375(9) Uani 1 1 d . . .
C60 C -0.2619(4) 0.0133(3) 0.2685(3) 0.0367(8) Uani 1 1 d . . .
C61 C -0.3686(4) 0.0363(3) 0.2716(3) 0.0481(11) Uani 1 1 d . . .
H61A H -0.443154 0.006109 0.280675 0.058 Uiso 1 1 calc R U .
C62 C -0.3439(5) 0.1168(3) 0.2580(3) 0.0492(11) Uani 1 1 d . . .
H62A H -0.399189 0.149754 0.257323 0.059 Uiso 1 1 calc R U .
C63 C -0.2255(4) 0.1353(3) 0.2464(3) 0.0400(9) Uani 1 1 d . . .
C64 C -0.1421(4) 0.2010(3) 0.2192(3) 0.0436(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
O1 Zn1 O10 111.60(13) . 1_445
O1 Zn1 N2 129.01(13) . .
O10 Zn1 N2 112.20(14) 1_445 .
O1 Zn1 N3 115.44(12) . .
O10 Zn1 N3 98.10(13) 1_445 .
N2 Zn1 N3 82.57(13) . .
O1 Zn1 C64 101.36(12) . 1_445
O10 Zn1 C64 28.28(14) 1_445 1_445
N2 Zn1 C64 104.87(13) . 1_445
N3 Zn1 C64 125.29(14) . 1_445
C27 O1 Zn1 111.5(2) . .
C1 N1 C5 116.9(5) . .
C2 C1 N1 122.9(6) . .
O6 Zn2 O5 109.46(11) . .
O6 Zn2 N6 117.42(12) . .
O5 Zn2 N6 118.47(12) . .
O6 Zn2 N7 129.65(13) . .
O5 Zn2 N7 96.97(11) . .
N6 Zn2 N7 82.46(12) . .
C8 N2 C12 119.0(4) . .
C8 N2 Zn1 129.8(3) . .
C12 N2 Zn1 111.0(3) . .
C1 C2 C3 119.2(6) . .
C28 O3 C30 106.1(3) . .
C19 N3 C13 119.7(3) . .
C19 N3 Zn1 129.6(3) . .
C13 N3 Zn1 110.4(2) . .
C2 C3 C4 121.9(5) . .
C3 C4 C5 116.3(5) . .
C3 C4 C6 124.9(4) . .
C5 C4 C6 118.9(5) . .
C25 N4 C26 115.4(6) . .
C32 O5 Zn2 106.9(2) . .
C33 N5 C37 116.9(5) . .
N1 C5 C4 122.8(6) . .
C40 N6 C44 120.3(3) . .
C40 N6 Zn2 129.4(2) . .
C44 N6 Zn2 110.2(2) . .
C59 O6 Zn2 111.6(3) . .
C7 C6 C4 125.8(4) . .
C51 N7 C45 119.2(3) . .
C51 N7 Zn2 130.1(3) . .
C45 N7 Zn2 109.7(2) . .
C6 C7 C8 124.5(4) . .
C63 O8 C60 106.7(3) . .
N2 C8 C9 120.2(4) . .
N2 C8 C7 116.3(4) . .
C9 C8 C7 123.4(4) . .
C57 N8 C58 115.7(5) . .
C10 C9 C8 119.7(5) . .
C11 C10 C9 120.7(5) . .
C64 O10 Zn1 103.5(3) . 1_665
C10 C11 C12 117.3(4) . .
C10 C11 C16 123.5(4) . .
C12 C11 C16 119.2(4) . .
N2 C12 C11 123.0(4) . .
N2 C12 C13 117.1(4) . .
C11 C12 C13 119.9(4) . .
N3 C13 C14 122.4(4) . .
N3 C13 C12 118.3(3) . .
C14 C13 C12 119.3(4) . .
C17 C14 C13 117.1(4) . .
C17 C14 C15 123.4(4) . .
C13 C14 C15 119.5(4) . .
C16 C15 C14 120.4(4) . .
C15 C16 C11 121.6(4) . .
C18 C17 C14 120.5(4) . .
C17 C18 C19 119.8(4) . .
N3 C19 C18 120.5(4) . .
N3 C19 C20 116.7(3) . .
C18 C19 C20 122.8(4) . .
C21 C20 C19 124.7(4) . .
C20 C21 C22 127.5(4) . .
C26 C22 C23 116.1(5) . .
C26 C22 C21 118.4(4) . .
C23 C22 C21 125.5(5) . .
C24 C23 C22 121.5(6) . .
C23 C24 C25 117.4(6) . .
N4 C25 C24 123.7(6) . .
N4 C26 C22 125.8(5) . .
O2 C27 O1 125.5(3) . .
O2 C27 C28 121.0(3) . .
O1 C27 C28 113.5(3) . .
O3 C28 C29 110.8(3) . .
O3 C28 C27 116.8(3) . .
C29 C28 C27 132.2(3) . .
C28 C29 C31 106.6(4) . .
O3 C30 C31 110.1(3) . .
O3 C30 C32 116.7(3) . .
C31 C30 C32 133.2(3) . .
C30 C31 C29 106.4(4) . .
O4 C32 O5 123.8(3) . .
O4 C32 C30 121.5(3) . .
O5 C32 C30 114.7(3) . .
N5 C33 C34 124.4(4) . .
C33 C34 C35 118.5(4) . .
C34 C35 C36 120.3(4) . .
C37 C36 C35 118.2(4) . .
C37 C36 C38 118.9(4) . .
C35 C36 C38 123.0(4) . .
N5 C37 C36 121.7(4) . .
C39 C38 C36 125.5(4) . .
C38 C39 C40 124.2(3) . .
N6 C40 C41 119.9(3) . .
N6 C40 C39 116.8(3) . .
C41 C40 C39 123.3(3) . .
C42 C41 C40 120.4(4) . .
C41 C42 C43 119.6(3) . .
C44 C43 C42 117.3(3) . .
C44 C43 C48 119.8(4) . .
C42 C43 C48 122.8(3) . .
N6 C44 C43 122.2(3) . .
N6 C44 C45 118.6(3) . .
C43 C44 C45 119.2(3) . .
N7 C45 C46 122.3(4) . .
N7 C45 C44 117.7(3) . .
C46 C45 C44 120.0(3) . .
C45 C46 C49 117.8(4) . .
C45 C46 C47 118.7(4) . .
C49 C46 C47 123.5(4) . .
C48 C47 C46 121.3(4) . .
C47 C48 C43 120.9(4) . .
C50 C49 C46 120.1(4) . .
C49 C50 C51 119.7(4) . .
N7 C51 C50 120.9(4) . .
N7 C51 C53 120.0(4) . .
C50 C51 C53 119.2(4) . .
C53 C52 C54 125.6(4) . .
C52 C53 C51 123.9(4) . .
C55 C54 C58 117.9(4) . .
C55 C54 C52 122.9(4) . .
C58 C54 C52 119.2(4) . .
C56 C55 C54 123.9(5) . .
C55 C56 C57 116.9(5) . .
C56 C57 N8 125.4(5) . .
N8 C58 C54 120.2(5) . .
O7 C59 O6 124.7(4) . .
O7 C59 C60 119.8(4) . .
O6 C59 C60 115.4(4) . .
C61 C60 O8 110.4(3) . .
C61 C60 C59 134.1(4) . .
O8 C60 C59 115.5(4) . .
C60 C61 C62 106.1(4) . .
C63 C62 C61 106.5(4) . .
C62 C63 O8 110.3(3) . .
C62 C63 C64 135.8(4) . .
O8 C63 C64 113.4(4) . .
O9 C64 O10 126.2(4) . .
O9 C64 C63 119.1(4) . .
O10 C64 C63 114.7(4) . .
O9 C64 Zn1 78.4(3) . 1_665
O10 C64 Zn1 48.2(2) . 1_665
C63 C64 Zn1 161.4(3) . 1_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.923(3) .
Zn1 O10 1.988(3) 1_445
Zn1 N2 2.054(3) .
Zn1 N3 2.067(3) .
Zn1 C64 2.593(4) 1_445
O1 C27 1.293(4) .
N1 C1 1.362(9) .
N1 C5 1.357(8) .
C1 C2 1.330(8) .
Zn2 O6 1.947(3) .
Zn2 O5 1.974(3) .
Zn2 N6 2.066(3) .
Zn2 N7 2.082(3) .
O2 C27 1.231(5) .
N2 C8 1.356(5) .
N2 C12 1.372(5) .
C2 C3 1.347(7) .
O3 C28 1.364(4) .
O3 C30 1.374(4) .
N3 C19 1.344(5) .
N3 C13 1.364(5) .
C3 C4 1.376(7) .
O4 C32 1.229(5) .
C4 C5 1.383(6) .
C4 C6 1.463(6) .
N4 C25 1.347(9) .
N4 C26 1.345(6) .
O5 C32 1.291(4) .
N5 C33 1.356(7) .
N5 C37 1.371(6) .
N6 C40 1.344(5) .
N6 C44 1.361(4) .
O6 C59 1.272(5) .
C6 C7 1.341(6) .
N7 C51 1.343(5) .
N7 C45 1.374(5) .
O7 C59 1.246(5) .
C7 C8 1.464(6) .
O8 C63 1.363(5) .
O8 C60 1.361(5) .
C8 C9 1.414(6) .
N8 C57 1.402(7) .
N8 C58 1.396(6) .
O9 C64 1.229(6) .
C9 C10 1.374(7) .
C10 C11 1.396(7) .
O10 C64 1.264(5) .
C11 C12 1.389(6) .
C11 C16 1.440(6) .
C12 C13 1.448(6) .
C13 C14 1.414(5) .
C14 C17 1.401(6) .
C14 C15 1.434(6) .
C15 C16 1.351(7) .
C17 C18 1.373(6) .
C18 C19 1.422(5) .
C19 C20 1.467(6) .
C20 C21 1.339(6) .
C21 C22 1.451(6) .
C22 C26 1.390(7) .
C22 C23 1.399(6) .
C23 C24 1.347(8) .
C24 C25 1.429(11) .
C27 C28 1.485(5) .
C28 C29 1.358(5) .
C29 C31 1.417(5) .
C30 C31 1.368(5) .
C30 C32 1.480(5) .
C33 C34 1.354(7) .
C34 C35 1.361(5) .
C35 C36 1.399(6) .
C36 C37 1.389(6) .
C36 C38 1.480(5) .
C38 C39 1.332(5) .
C39 C40 1.461(5) .
C40 C41 1.423(5) .
C41 C42 1.364(5) .
C42 C43 1.422(6) .
C43 C44 1.403(5) .
C43 C48 1.429(5) .
C44 C45 1.445(5) .
C45 C46 1.405(5) .
C46 C49 1.406(6) .
C46 C47 1.442(6) .
C47 C48 1.349(6) .
C49 C50 1.368(6) .
C50 C51 1.428(5) .
C51 C53 1.468(6) .
C52 C53 1.326(6) .
C52 C54 1.478(6) .
C54 C55 1.391(7) .
C54 C58 1.393(7) .
C55 C56 1.329(6) .
C56 C57 1.333(7) .
C59 C60 1.478(5) .
C60 C61 1.346(6) .
C61 C62 1.431(6) .
C62 C63 1.342(6) .
C63 C64 1.514(6) .
