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#$Date: 2021-09-14 11:34:27 +0300 (Tue, 14 Sep 2021) $
#$Revision: 269126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564620.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_1564620
loop_
_publ_author_name
'Lu, Lu'
'Wang, Jun'
'Zhou, Shanhe'
'Zhong, Yuyu'
'Sun, Yanchun'
'Wu, Xiren'
'Singh, Amita'
'Kumar, Abhinav'
_publ_section_title
;
 Two new coordination polymers driven by polycarboxylate and N-donor
 spacers: Photocatalytic performance and theoretical analysis
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119647
_journal_paper_doi               10.1016/j.ica.2020.119647
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         '[Zn2 (C13 H20 N4)2 (C24 H15 N O8)], 5(H2 O)'
_chemical_formula_sum            'C50 H65 N9 O13 Zn2'
_chemical_formula_weight         1130.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                110.9248(10)
_cell_angle_beta                 112.5479(10)
_cell_angle_gamma                98.7567(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3581(11)
_cell_length_b                   14.9372(12)
_cell_length_c                   15.4232(12)
_cell_measurement_reflns_used    6180
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7799
_cell_measurement_theta_min      2.3929
_cell_volume                     2688.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21656
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.630
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11492
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0966P)²+1.5330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                7844
_reflns_number_total             11492
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-508-119647.cif
_cod_data_source_block           zn
_cod_database_code               1564620
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.910
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.66468(3) 0.21608(3) 0.84675(4) 0.03871(14) Uani 1 1 d . . . . .
Zn2 Zn 0.94906(3) 0.79745(4) 0.60917(3) 0.03968(14) Uani 1 1 d . . . . .
O1 O 0.8958(3) 0.8518(3) 0.7117(3) 0.0784(11) Uani 1 1 d . . . . .
O2 O 0.7368(3) 0.7594(4) 0.5793(3) 0.0984(14) Uani 1 1 d . . . . .
O3 O 0.6393(3) 0.3430(2) 0.8543(3) 0.0593(8) Uani 1 1 d . . . . .
O4 O 0.7013(3) 0.4015(3) 1.0248(3) 0.0798(11) Uani 1 1 d . . . . .
O5 O 0.1042(2) 0.8638(2) 0.6895(2) 0.0487(7) Uani 1 1 d . . . . .
O6 O 0.1180(2) 0.7538(3) 0.7547(3) 0.0690(10) Uani 1 1 d . . . . .
O7 O 0.58872(19) 1.11279(19) 0.8667(2) 0.0429(6) Uani 1 1 d . . . . .
O8 O 0.4315(2) 1.1152(2) 0.7668(3) 0.0626(9) Uani 1 1 d . . . . .
O1W O 0.6154(6) 0.5617(6) 0.4459(6) 0.225(4) Uani 1 1 d . U . . .
H1W1 H 0.6504 0.6235 0.4876 0.337 Uiso 1 1 d R U . . .
H1W2 H 0.5509 0.5518 0.4316 0.337 Uiso 1 1 d R U . . .
O2W O 0.4092(6) 0.5235(6) 0.3973(7) 0.196(3) Uani 1 1 d . U . . .
H2W1 H 0.3725 0.5449 0.3571 0.293 Uiso 1 1 d R U . . .
H2W2 H 0.3839 0.4599 0.3704 0.293 Uiso 1 1 d R U . . .
O3W O 0.2504(5) 0.5790(5) 0.2559(5) 0.146(2) Uani 1 1 d . U . . .
H3W1 H 0.2790 0.5998 0.2252 0.219 Uiso 1 1 d R U . . .
H3W2 H 0.2347 0.6255 0.2916 0.219 Uiso 1 1 d R U . . .
O4W O 0.0362(8) 0.6056(6) 0.2537(6) 0.199(3) Uani 1 1 d . U . . .
H4W1 H -0.0072 0.5485 0.2328 0.299 Uiso 1 1 d R U . . .
H4W2 H 0.0099 0.6312 0.2136 0.299 Uiso 1 1 d R U . . .
O5W O -0.1205(4) 0.4059(4) 0.1796(3) 0.1171(17) Uani 1 1 d . U . . .
H5W1 H -0.1792 0.3978 0.1310 0.176 Uiso 1 1 d R U . . .
H5W2 H -0.1278 0.3562 0.1927 0.176 Uiso 1 1 d R U . . .
N1 N 0.5154(2) 0.8012(2) 0.9179(2) 0.0372(7) Uani 1 1 d . . . . .
N2 N 0.6489(3) 0.1526(2) 0.6998(3) 0.0449(8) Uani 1 1 d . . . . .
N3 N 0.5995(3) 0.1068(3) 0.5328(3) 0.0545(10) Uani 1 1 d . . . . .
N4 N 0.8616(3) 0.4820(3) 0.4839(3) 0.0549(9) Uani 1 1 d . . . . .
N5 N 0.9019(3) 0.6450(3) 0.5281(3) 0.0459(8) Uani 1 1 d . . . . .
N6 N 0.9044(2) 0.8411(3) 0.4931(3) 0.0417(7) Uani 1 1 d . . . . .
N7 N 0.8933(3) 0.8784(3) 0.3648(3) 0.0427(8) Uani 1 1 d . . . . .
N8 N 1.0143(3) 0.7388(3) -0.0290(3) 0.0524(9) Uani 1 1 d . . . . .
N9 N 1.1850(3) 0.7735(3) 0.0587(3) 0.0545(10) Uani 1 1 d . . . . .
C1 C 0.8006(5) 0.8109(5) 0.6750(4) 0.0687(14) Uani 1 1 d . . . . .
C2 C 0.7554(4) 0.8229(4) 0.7524(4) 0.0575(12) Uani 1 1 d . . . . .
C3 C 0.6598(4) 0.7566(4) 0.7205(4) 0.0673(13) Uani 1 1 d . . . . .
H3 H 0.6198 0.7044 0.6498 0.081 Uiso 1 1 calc R U . . .
C4 C 0.6206(4) 0.7645(4) 0.7897(4) 0.0583(12) Uani 1 1 d . . . . .
H4 H 0.5536 0.7169 0.7661 0.070 Uiso 1 1 calc R U . . .
C5 C 0.6758(3) 0.8400(3) 0.8939(3) 0.0392(9) Uani 1 1 d . . . . .
C6 C 0.7722(3) 0.9067(4) 0.9264(4) 0.0540(11) Uani 1 1 d . . . . .
H6 H 0.8115 0.9592 0.9969 0.065 Uiso 1 1 calc R U . . .
C7 C 0.8140(4) 0.8982(4) 0.8556(4) 0.0643(13) Uani 1 1 d . . . . .
H7 H 0.8820 0.9439 0.8787 0.077 Uiso 1 1 calc R U . . .
C8 C 0.6305(3) 0.8471(3) 0.9691(3) 0.0366(8) Uani 1 1 d . . . . .
H8A H 0.6637 0.8135 1.0119 0.044 Uiso 1 1 calc R U . . .
H8B H 0.6508 0.9197 1.0179 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6547(3) 0.4068(3) 0.9416(4) 0.0465(10) Uani 1 1 d . . . . .
C10 C 0.6132(3) 0.4932(3) 0.9442(3) 0.0382(8) Uani 1 1 d . . . . .
C11 C 0.6271(3) 0.5669(3) 1.0372(3) 0.0423(9) Uani 1 1 d . . . . .
H11 H 0.6671 0.5650 1.1016 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5838(3) 0.6439(3) 1.0386(3) 0.0418(9) Uani 1 1 d . . . . .
H12 H 0.5947 0.6940 1.1038 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5258(3) 0.6486(3) 0.9475(4) 0.0435(9) Uani 1 1 d . . . . .
C14 C 0.5114(4) 0.5740(3) 0.8528(4) 0.0553(11) Uani 1 1 d . . . . .
H14 H 0.4710 0.5759 0.7886 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5549(4) 0.4979(3) 0.8512(4) 0.0503(10) Uani 1 1 d . . . . .
H15 H 0.5451 0.4483 0.7862 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4719(4) 0.7278(4) 0.9450(5) 0.0618(13) Uani 1 1 d . . . . .
H16A H 0.3950 0.6925 0.8934 0.074 Uiso 1 1 calc R U . . .
H16B H 0.4772 0.7648 1.0152 0.074 Uiso 1 1 calc R U . . .
C17 C 0.1581(3) 0.8246(3) 0.7436(3) 0.0406(9) Uani 1 1 d . . . . .
C18 C 0.2781(3) 0.8682(3) 0.7921(3) 0.0319(7) Uani 1 1 d . . . . .
C19 C 0.3408(3) 0.8213(3) 0.8392(3) 0.0331(8) Uani 1 1 d . . . . .
H19 H 0.3081 0.7651 0.8453 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4526(3) 0.8546(2) 0.8788(3) 0.0293(7) Uani 1 1 d . . . . .
C21 C 0.4976(3) 0.9409(2) 0.8736(3) 0.0301(7) Uani 1 1 d . . . . .
H21 H 0.5731 0.9673 0.9031 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4354(3) 0.9889(2) 0.8268(3) 0.0282(7) Uani 1 1 d . . . . .
C23 C 0.3247(3) 0.9527(3) 0.7846(3) 0.0323(7) Uani 1 1 d . . . . .
H23 H 0.2814 0.9848 0.7512 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4871(3) 1.0792(3) 0.8181(3) 0.0365(8) Uani 1 1 d . . . . .
C25 C 0.7149(4) 0.1046(3) 0.6715(4) 0.0587(12) Uani 1 1 d . . . . .
H25 H 0.7734 0.0938 0.7176 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6844(4) 0.0760(3) 0.5707(4) 0.0639(14) Uani 1 1 d . . . . .
H26 H 0.7159 0.0405 0.5316 0.077 Uiso 1 1 calc R U . . .
C27 C 0.5802(3) 0.1531(3) 0.6138(3) 0.0453(10) Uani 1 1 d . . . . .
C28 C 0.4919(4) 0.1977(4) 0.6053(4) 0.0586(11) Uani 1 1 d . . . . .
H28A H 0.4706 0.1971 0.6585 0.088 Uiso 1 1 calc R U . . .
H28B H 0.4302 0.1571 0.5349 0.088 Uiso 1 1 calc R U . . .
H28C H 0.5172 0.2678 0.6172 0.088 Uiso 1 1 calc R U . . .
C29 C 0.5435(4) 0.0962(4) 0.4259(4) 0.0722(15) Uani 1 1 d . . . . .
H29A H 0.4654 0.0728 0.4004 0.087 Uiso 1 1 calc R U . . .
H29B H 0.5596 0.0437 0.3783 0.087 Uiso 1 1 calc R U . . .
C30 C 0.5753(4) 0.1951(4) 0.4204(4) 0.0624(13) Uani 1 1 d . . . . .
H30A H 0.5356 0.1826 0.3464 0.075 Uiso 1 1 calc R U . . .
H30B H 0.5526 0.2452 0.4627 0.075 Uiso 1 1 calc R U . . .
C31 C 0.6931(4) 0.2413(3) 0.4591(4) 0.0557(11) Uani 1 1 d . . . . .
H31A H 0.7170 0.1912 0.4183 0.067 Uiso 1 1 calc R U . . .
H31B H 0.7333 0.2568 0.5341 0.067 Uiso 1 1 calc R U . . .
C32 C 0.7190(4) 0.3379(4) 0.4486(4) 0.0596(12) Uani 1 1 d . . . . .
H32A H 0.6794 0.3222 0.3735 0.072 Uiso 1 1 calc R U . . .
H32B H 0.6944 0.3877 0.4887 0.072 Uiso 1 1 calc R U . . .
C33 C 0.8357(4) 0.3845(4) 0.4878(4) 0.0635(13) Uani 1 1 d . . . . .
H33A H 0.8758 0.3959 0.5614 0.076 Uiso 1 1 calc R U . . .
H33B H 0.8593 0.3365 0.4445 0.076 Uiso 1 1 calc R U . . .
C34 C 0.8638(4) 0.4927(4) 0.3999(4) 0.0694(14) Uani 1 1 d . . . . .
H34 H 0.8506 0.4399 0.3351 0.083 Uiso 1 1 calc R U . . .
C35 C 0.8882(4) 0.5923(4) 0.4271(4) 0.0584(12) Uani 1 1 d . . . . .
H35 H 0.8951 0.6223 0.3839 0.070 Uiso 1 1 calc R U . . .
C36 C 0.8839(3) 0.5758(3) 0.5595(3) 0.0460(10) Uani 1 1 d . . . . .
C37 C 0.8849(4) 0.5953(4) 0.6608(3) 0.0563(11) Uani 1 1 d . . . . .
H37A H 0.9380 0.6619 0.7157 0.084 Uiso 1 1 calc R U . . .
H37B H 0.9034 0.5423 0.6804 0.084 Uiso 1 1 calc R U . . .
H37C H 0.8139 0.5946 0.6536 0.084 Uiso 1 1 calc R U . . .
C38 C 0.8051(3) 0.8482(4) 0.4445(4) 0.0520(11) Uani 1 1 d . . . . .
H38 H 0.7507 0.8390 0.4644 0.062 Uiso 1 1 calc R U . . .
C39 C 0.7962(3) 0.8697(4) 0.3654(4) 0.0549(11) Uani 1 1 d . . . . .
H39 H 0.7353 0.8776 0.3188 0.066 Uiso 1 1 calc R U . . .
C40 C 0.9556(3) 0.8594(3) 0.4418(3) 0.0378(8) Uani 1 1 d . . . . .
C41 C 1.0643(3) 0.8562(4) 0.4635(4) 0.0575(12) Uani 1 1 d . . . . .
H41A H 1.0958 0.8449 0.5258 0.086 Uiso 1 1 calc R U . . .
H41B H 1.1090 0.9209 0.4766 0.086 Uiso 1 1 calc R U . . .
H41C H 1.0602 0.8006 0.4026 0.086 Uiso 1 1 calc R U . . .
C42 C 0.9182(4) 0.8953(4) 0.2869(4) 0.0588(12) Uani 1 1 d . . . . .
H42A H 0.9964 0.9284 0.3185 0.071 Uiso 1 1 calc R U . . .
H42B H 0.8820 0.9410 0.2657 0.071 Uiso 1 1 calc R U . . .
C43 C 0.8805(4) 0.7925(4) 0.1887(4) 0.0641(13) Uani 1 1 d . . . . .
H43A H 0.9125 0.7457 0.2120 0.077 Uiso 1 1 calc R U . . .
H43B H 0.8018 0.7622 0.1558 0.077 Uiso 1 1 calc R U . . .
C44 C 0.9081(4) 0.7995(4) 0.1082(4) 0.0619(12) Uani 1 1 d . . . . .
H44A H 0.9870 0.8250 0.1388 0.074 Uiso 1 1 calc R U . . .
H44B H 0.8799 0.8491 0.0871 0.074 Uiso 1 1 calc R U . . .
C45 C 0.8633(4) 0.6982(4) 0.0118(4) 0.0715(15) Uani 1 1 d . . . . .
H45A H 0.7842 0.6776 -0.0220 0.086 Uiso 1 1 calc R U . . .
H45B H 0.8836 0.6474 0.0356 0.086 Uiso 1 1 calc R U . . .
C46 C 0.8971(4) 0.6921(4) -0.0723(4) 0.0707(14) Uani 1 1 d . . . . .
H46A H 0.8743 0.6197 -0.1231 0.085 Uiso 1 1 calc R U . . .
H46B H 0.8593 0.7266 -0.1115 0.085 Uiso 1 1 calc R U . . .
C47 C 1.0597(4) 0.8209(5) -0.0344(5) 0.0831(17) Uani 1 1 d . . . . .
H47 H 1.0243 0.8572 -0.0679 0.100 Uiso 1 1 calc R U . . .
C48 C 1.1649(4) 0.8406(5) 0.0170(5) 0.0768(16) Uani 1 1 d . . . . .
H48 H 1.2181 0.8930 0.0240 0.092 Uiso 1 1 calc R U . . .
C49 C 1.0913(4) 0.7119(3) 0.0278(4) 0.0590(12) Uani 1 1 d . . . . .
C50 C 1.0744(5) 0.6233(5) 0.0441(7) 0.114(3) Uani 1 1 d . . . . .
H50A H 1.1243 0.5885 0.0324 0.171 Uiso 1 1 calc R U . . .
H50B H 1.0007 0.5772 -0.0054 0.171 Uiso 1 1 calc R U . . .
H50C H 1.0868 0.6437 0.1165 0.171 Uiso 1 1 calc R U . . .
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
O7 Zn1 O3 127.67(12) 1_545 .
O7 Zn1 N2 108.80(12) 1_545 .
O3 Zn1 N2 100.18(14) . .
O7 Zn1 N9 96.87(13) 1_545 2_766
O3 Zn1 N9 117.30(14) . 2_766
N2 Zn1 N9 104.13(15) . 2_766
O5 Zn2 O1 105.04(15) 1_655 .
O5 Zn2 N5 114.02(13) 1_655 .
O1 Zn2 N5 116.68(15) . .
O5 Zn2 N6 103.77(12) 1_655 .
O1 Zn2 N6 114.04(15) . .
N5 Zn2 N6 102.79(14) . .
C1 O1 Zn2 112.6(4) . .
C9 O3 Zn1 116.8(3) . .
C17 O5 Zn2 117.3(2) . 1_455
C24 O7 Zn1 119.5(2) . 1_565
C20 N1 C16 119.4(3) . .
C20 N1 C8 118.0(3) . .
C16 N1 C8 118.0(3) . .
C27 N2 C25 105.6(4) . .
C27 N2 Zn1 128.6(3) . .
C25 N2 Zn1 125.6(3) . .
C27 N3 C26 106.9(4) . .
C27 N3 C29 126.6(4) . .
C26 N3 C29 126.4(4) . .
C36 N4 C34 107.7(4) . .
C36 N4 C33 127.0(4) . .
C34 N4 C33 125.3(4) . .
C36 N5 C35 106.1(4) . .
C36 N5 Zn2 128.7(3) . .
C35 N5 Zn2 125.1(3) . .
C40 N6 C38 105.8(3) . .
C40 N6 Zn2 130.1(3) . .
C38 N6 Zn2 123.8(3) . .
C40 N7 C39 107.4(3) . .
C40 N7 C42 126.7(3) . .
C39 N7 C42 125.6(4) . .
C49 N8 C47 109.1(4) . .
C49 N8 C46 126.3(4) . .
C47 N8 C46 124.4(4) . .
C49 N9 C48 105.7(4) . .
C49 N9 Zn1 131.5(4) . 2_766
C48 N9 Zn1 122.8(3) . 2_766
O1 C1 O2 124.9(5) . .
O1 C1 C2 117.5(5) . .
O2 C1 C2 117.5(5) . .
C3 C2 C7 120.0(4) . .
C3 C2 C1 119.6(5) . .
C7 C2 C1 120.4(5) . .
C2 C3 C4 120.0(5) . .
C3 C4 C5 122.1(5) . .
C6 C5 C4 118.0(4) . .
C6 C5 C8 121.0(4) . .
C4 C5 C8 121.0(4) . .
C5 C6 C7 120.3(4) . .
C2 C7 C6 119.6(4) . .
N1 C8 C5 114.2(3) . .
O4 C9 O3 123.4(4) . .
O4 C9 C10 118.9(4) . .
O3 C9 C10 117.7(4) . .
C11 C10 C15 118.4(4) . .
C11 C10 C9 121.3(4) . .
C15 C10 C9 120.2(4) . .
C10 C11 C12 121.1(4) . .
C13 C12 C11 120.9(4) . .
C12 C13 C14 118.3(3) . .
C12 C13 C16 122.4(4) . .
C14 C13 C16 119.2(4) . .
C15 C14 C13 121.0(4) . .
C14 C15 C10 120.3(4) . .
N1 C16 C13 115.0(3) . .
O6 C17 O5 124.0(3) . .
O6 C17 C18 120.0(4) . .
O5 C17 C18 115.9(3) . .
C19 C18 C23 120.4(3) . .
C19 C18 C17 119.2(3) . .
C23 C18 C17 120.3(3) . .
C18 C19 C20 121.4(3) . .
C21 C20 N1 121.3(3) . .
C21 C20 C19 117.2(3) . .
N1 C20 C19 121.5(3) . .
C22 C21 C20 121.8(3) . .
C21 C22 C23 120.2(3) . .
C21 C22 C24 120.0(3) . .
C23 C22 C24 119.7(3) . .
C22 C23 C18 118.9(3) . .
O8 C24 O7 124.2(3) . .
O8 C24 C22 120.2(3) . .
O7 C24 C22 115.6(3) . .
C26 C25 N2 109.6(5) . .
C25 C26 N3 107.5(4) . .
N2 C27 N3 110.3(4) . .
N2 C27 C28 125.5(4) . .
N3 C27 C28 124.2(4) . .
N3 C29 C30 112.7(4) . .
C31 C30 C29 115.0(5) . .
C30 C31 C32 112.4(4) . .
C33 C32 C31 112.6(4) . .
N4 C33 C32 112.5(4) . .
C35 C34 N4 106.5(4) . .
C34 C35 N5 109.5(4) . .
N5 C36 N4 110.2(4) . .
N5 C36 C37 125.9(4) . .
N4 C36 C37 123.9(4) . .
C39 C38 N6 110.1(4) . .
C38 C39 N7 106.3(4) . .
N6 C40 N7 110.4(3) . .
N6 C40 C41 125.5(3) . .
N7 C40 C41 124.1(3) . .
N7 C42 C43 110.1(4) . .
C44 C43 C42 114.7(4) . .
C43 C44 C45 112.1(4) . .
C44 C45 C46 117.4(4) . .
N8 C46 C45 113.7(4) . .
C48 C47 N8 105.5(5) . .
C47 C48 N9 109.9(5) . .
N9 C49 N8 109.7(4) . .
N9 C49 C50 124.5(5) . .
N8 C49 C50 125.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.936(2) 1_545
Zn1 O3 1.956(3) .
Zn1 N2 2.023(4) .
Zn1 N9 2.032(4) 2_766
Zn2 O5 1.953(3) 1_655
Zn2 O1 1.986(4) .
Zn2 N5 2.014(4) .
Zn2 N6 2.031(3) .
O1 C1 1.211(6) .
O2 C1 1.244(6) .
O3 C9 1.249(5) .
O4 C9 1.239(5) .
O5 C17 1.276(5) .
O5 Zn2 1.953(3) 1_455
O6 C17 1.226(5) .
O7 C24 1.269(4) .
O7 Zn1 1.936(2) 1_565
O8 C24 1.226(4) .
N1 C20 1.399(4) .
N1 C16 1.444(5) .
N1 C8 1.446(5) .
N2 C27 1.319(5) .
N2 C25 1.380(5) .
N3 C27 1.350(5) .
N3 C26 1.362(6) .
N3 C29 1.466(6) .
N4 C36 1.354(5) .
N4 C34 1.373(6) .
N4 C33 1.476(6) .
N5 C36 1.320(5) .
N5 C35 1.389(6) .
N6 C40 1.334(5) .
N6 C38 1.374(5) .
N7 C40 1.340(5) .
N7 C39 1.384(5) .
N7 C42 1.468(5) .
N8 C49 1.340(6) .
N8 C47 1.344(7) .
N8 C46 1.487(6) .
N9 C49 1.305(6) .
N9 C48 1.380(6) .
N9 Zn1 2.032(4) 2_766
C1 C2 1.535(7) .
C2 C3 1.352(7) .
C2 C7 1.382(7) .
C3 C4 1.364(6) .
C4 C5 1.392(6) .
C5 C6 1.360(6) .
C5 C8 1.515(5) .
C6 C7 1.413(6) .
C9 C10 1.495(5) .
C10 C11 1.377(5) .
C10 C15 1.391(6) .
C11 C12 1.384(5) .
C12 C13 1.365(6) .
C13 C14 1.399(6) .
C13 C16 1.512(5) .
C14 C15 1.376(6) .
C17 C18 1.508(5) .
C18 C19 1.374(5) .
C18 C23 1.399(5) .
C19 C20 1.408(5) .
C20 C21 1.395(5) .
C21 C22 1.379(5) .
C22 C23 1.391(5) .
C22 C24 1.513(5) .
C25 C26 1.319(7) .
C27 C28 1.503(6) .
C29 C30 1.520(7) .
C30 C31 1.507(6) .
C31 C32 1.516(6) .
C32 C33 1.491(6) .
C34 C35 1.339(7) .
C36 C37 1.477(6) .
C38 C39 1.336(6) .
C40 C41 1.478(5) .
C42 C43 1.550(7) .
C43 C44 1.472(6) .
C44 C45 1.509(7) .
C45 C46 1.530(7) .
C47 C48 1.332(7) .
C49 C50 1.436(7) .
