#------------------------------------------------------------------------------
#$Date: 2021-04-02 11:55:27 +0300 (Fri, 02 Apr 2021) $
#$Revision: 263546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/14/1561456.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_1561456
loop_
_publ_author_name
'Cheng, Yue'
'Yang, Meng-Lin'
'Hu, Huai-Ming'
'Xu, Bing'
'Wang, Xiaofang'
'Xue, Ganglin'
_publ_section_title
;
 Syntheses, structures and luminescence for zinc coordination polymers
 based on a multifunctional 4′-(3-carboxyphenyl)-
 3,2′:6′,3″-terpyridine ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              121
_journal_page_last               130
_journal_paper_doi               10.1016/j.jssc.2016.04.002
_journal_volume                  239
_journal_year                    2016
_chemical_formula_sum            'C104 H76 N12 O22 Zn4'
_chemical_formula_weight         2107.25
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_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                 104.592(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.585(6)
_cell_length_b                   12.639(5)
_cell_length_c                   26.214(10)
_cell_measurement_reflns_used    1045
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.50
_cell_measurement_theta_min      2.27
_cell_volume                     4676(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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1445
_diffrn_reflns_av_sigmaI/netI    0.1870
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23162
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         8263
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+0.6290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                3433
_reflns_number_total             8263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-239-121.cif
_cod_data_source_block           nw1737_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               1561456
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.64512(7) 0.34006(7) 1.11127(3) 0.0466(3) Uani 1 1 d . . .
Zn2 Zn 0.90026(6) -0.26644(6) 0.88437(3) 0.0409(3) Uani 1 1 d . . .
N1 N 0.6290(4) 0.2660(5) 1.1791(2) 0.0481(17) Uani 1 1 d . . .
N2 N 0.5918(4) -0.0610(5) 1.1873(2) 0.0436(17) Uani 1 1 d . . .
N3 N 0.5191(5) -0.3850(5) 1.0896(3) 0.061(2) Uani 1 1 d . . .
N4 N 0.8968(4) -0.1910(4) 0.8141(2) 0.0389(16) Uani 1 1 d . . .
N5 N 0.9142(4) 0.1362(4) 0.8062(2) 0.0376(16) Uani 1 1 d . . .
N6 N 1.0134(4) 0.4476(5) 0.9083(3) 0.0551(19) Uani 1 1 d . . .
O1 O 0.7989(4) -0.5356(4) 1.4323(2) 0.0673(18) Uani 1 1 d . . .
O2 O 0.7816(4) -0.5330(4) 1.3474(2) 0.0616(16) Uani 1 1 d . . .
O3 O 0.6638(4) 0.6183(4) 0.5723(2) 0.0596(16) Uani 1 1 d . . .
O4 O 0.6761(4) 0.6004(4) 0.6567(2) 0.0632(17) Uani 1 1 d . . .
O5 O 0.6527(4) 0.2167(4) 1.06680(19) 0.0501(15) Uani 1 1 d . . .
O6 O 0.8050(4) 0.2376(4) 1.10505(19) 0.0564(15) Uani 1 1 d . . .
O7 O 0.7598(4) -0.1534(4) 0.89336(18) 0.0522(15) Uani 1 1 d . . .
O8 O 0.9110(4) -0.1444(4) 0.93416(18) 0.0480(14) Uani 1 1 d . . .
C1 C 0.6276(5) 0.3260(6) 1.2209(3) 0.054(2) Uani 1 1 d . . .
H1 H 0.6298 0.3992 1.2179 0.065 Uiso 1 1 calc R . .
C2 C 0.6230(6) 0.2826(7) 1.2682(3) 0.057(2) Uani 1 1 d . . .
H2 H 0.6225 0.3257 1.2969 0.069 Uiso 1 1 calc R . .
C3 C 0.6191(5) 0.1745(6) 1.2725(3) 0.049(2) Uani 1 1 d . . .
H3 H 0.6160 0.1444 1.3044 0.059 Uiso 1 1 calc R . .
C4 C 0.6198(5) 0.1095(6) 1.2300(3) 0.041(2) Uani 1 1 d . . .
C5 C 0.6246(5) 0.1605(6) 1.1840(3) 0.046(2) Uani 1 1 d . . .
H5 H 0.6247 0.1191 1.1547 0.055 Uiso 1 1 calc R . .
C6 C 0.6189(5) -0.0068(6) 1.2330(3) 0.0395(19) Uani 1 1 d . . .
C7 C 0.6476(5) -0.0588(6) 1.2808(3) 0.042(2) Uani 1 1 d . . .
H7 H 0.6690 -0.0194 1.3115 0.051 Uiso 1 1 calc R . .
C8 C 0.6453(5) -0.1670(6) 1.2841(3) 0.043(2) Uani 1 1 d . . .
C9 C 0.6166(5) -0.2201(6) 1.2366(3) 0.0399(19) Uani 1 1 d . . .
H9 H 0.6134 -0.2935 1.2366 0.048 Uiso 1 1 calc R . .
C10 C 0.5926(5) -0.1669(6) 1.1891(3) 0.044(2) Uani 1 1 d . . .
C11 C 0.5419(5) -0.3291(7) 1.1340(3) 0.055(2) Uani 1 1 d . . .
H11 H 0.5427 -0.3650 1.1650 0.066 Uiso 1 1 calc R . .
C12 C 0.5648(5) -0.2219(6) 1.1383(3) 0.044(2) Uani 1 1 d . . .
C13 C 0.5627(6) -0.1718(7) 1.0910(3) 0.062(3) Uani 1 1 d . . .
H13 H 0.5767 -0.1001 1.0905 0.075 Uiso 1 1 calc R . .
C14 C 0.5397(6) -0.2289(8) 1.0446(3) 0.071(3) Uani 1 1 d . . .
H14 H 0.5390 -0.1962 1.0128 0.085 Uiso 1 1 calc R . .
C15 C 0.5179(6) -0.3336(8) 1.0459(4) 0.071(3) Uani 1 1 d . . .
H15 H 0.5014 -0.3705 1.0142 0.086 Uiso 1 1 calc R . .
C16 C 0.6744(5) -0.2227(6) 1.3351(3) 0.044(2) Uani 1 1 d . . .
C17 C 0.6673(5) -0.1753(6) 1.3809(3) 0.054(2) Uani 1 1 d . . .
H17 H 0.6439 -0.1066 1.3797 0.064 Uiso 1 1 calc R . .
C18 C 0.6939(6) -0.2261(7) 1.4288(3) 0.063(3) Uani 1 1 d . . .
H18 H 0.6902 -0.1912 1.4595 0.075 Uiso 1 1 calc R . .
C19 C 0.7261(6) -0.3294(6) 1.4311(3) 0.057(2) Uani 1 1 d . . .
H19 H 0.7425 -0.3651 1.4632 0.069 Uiso 1 1 calc R . .
C20 C 0.7336(5) -0.3786(6) 1.3857(3) 0.042(2) Uani 1 1 d . . .
C21 C 0.7078(5) -0.3262(6) 1.3382(3) 0.042(2) Uani 1 1 d . . .
H21 H 0.7127 -0.3606 1.3077 0.050 Uiso 1 1 calc R . .
C22 C 0.7740(6) -0.4883(6) 1.3892(4) 0.049(2) Uani 1 1 d . . .
C23 C 0.8818(5) -0.2473(6) 0.7697(3) 0.045(2) Uani 1 1 d . . .
H23 H 0.8810 -0.3206 0.7721 0.054 Uiso 1 1 calc R . .
C24 C 0.8676(5) -0.2024(6) 0.7206(3) 0.052(2) Uani 1 1 d . . .
H24 H 0.8570 -0.2440 0.6904 0.062 Uiso 1 1 calc R . .
C25 C 0.8694(5) -0.0943(6) 0.7176(3) 0.047(2) Uani 1 1 d . . .
H25 H 0.8605 -0.0622 0.6848 0.057 Uiso 1 1 calc R . .
C26 C 0.8843(5) -0.0321(5) 0.7619(3) 0.0329(18) Uani 1 1 d . . .
C27 C 0.8972(5) -0.0851(6) 0.8096(3) 0.0384(19) Uani 1 1 d . . .
H27 H 0.9068 -0.0450 0.8402 0.046 Uiso 1 1 calc R . .
C28 C 0.8835(5) 0.0859(5) 0.7602(3) 0.0373(19) Uani 1 1 d . . .
C29 C 0.8485(5) 0.1385(6) 0.7130(3) 0.0395(19) Uani 1 1 d . . .
H29 H 0.8248 0.1003 0.6821 0.047 Uiso 1 1 calc R . .
C30 C 0.8489(5) 0.2491(6) 0.7117(3) 0.0369(18) Uani 1 1 d . . .
C31 C 0.8826(5) 0.2996(6) 0.7595(3) 0.041(2) Uani 1 1 d . . .
H31 H 0.8848 0.3731 0.7606 0.050 Uiso 1 1 calc R . .
C32 C 0.9130(5) 0.2430(5) 0.8056(3) 0.0359(19) Uani 1 1 d . . .
C33 C 0.9822(5) 0.3959(6) 0.8628(3) 0.048(2) Uani 1 1 d . . .
H33 H 0.9844 0.4308 0.8318 0.057 Uiso 1 1 calc R . .
C34 C 0.9467(5) 0.2935(6) 0.8587(3) 0.042(2) Uani 1 1 d . . .
C35 C 0.9434(6) 0.2413(6) 0.9040(3) 0.057(2) Uani 1 1 d . . .
H35 H 0.9192 0.1730 0.9027 0.069 Uiso 1 1 calc R . .
C36 C 0.9764(6) 0.2920(7) 0.9515(3) 0.065(3) Uani 1 1 d . . .
H36 H 0.9757 0.2579 0.9828 0.078 Uiso 1 1 calc R . .
C37 C 1.0105(6) 0.3934(7) 0.9522(3) 0.059(3) Uani 1 1 d . . .
H37 H 1.0328 0.4264 0.9847 0.071 Uiso 1 1 calc R . .
C38 C 0.8136(5) 0.3084(6) 0.6616(3) 0.0355(19) Uani 1 1 d . . .
C39 C 0.8194(5) 0.2647(6) 0.6141(3) 0.044(2) Uani 1 1 d . . .
H39 H 0.8442 0.1970 0.6136 0.052 Uiso 1 1 calc R . .
C40 C 0.7886(5) 0.3203(6) 0.5672(3) 0.050(2) Uani 1 1 d . . .
H40 H 0.7950 0.2910 0.5357 0.060 Uiso 1 1 calc R . .
C41 C 0.7485(5) 0.4193(6) 0.5674(3) 0.045(2) Uani 1 1 d . . .
H41 H 0.7276 0.4568 0.5361 0.054 Uiso 1 1 calc R . .
C42 C 0.7397(5) 0.4620(6) 0.6143(3) 0.041(2) Uani 1 1 d . . .
C43 C 0.7733(5) 0.4069(6) 0.6609(3) 0.041(2) Uani 1 1 d . . .
H43 H 0.7685 0.4372 0.6924 0.049 Uiso 1 1 calc R . .
C44 C 0.6907(5) 0.5656(6) 0.6146(3) 0.045(2) Uani 1 1 d . . .
C45 C 0.7398(7) 0.1936(6) 1.0723(3) 0.047(2) Uani 1 1 d . . .
C46 C 0.7614(6) 0.1113(6) 1.0360(3) 0.0373(19) Uani 1 1 d . . .
C47 C 0.8527(6) 0.0779(6) 1.0405(3) 0.047(2) Uani 1 1 d . . .
H47 H 0.9013 0.1047 1.0675 0.056 Uiso 1 1 calc R . .
C48 C 0.8740(6) 0.0057(6) 1.0057(3) 0.050(2) Uani 1 1 d . . .
H48 H 0.9363 -0.0155 1.0092 0.060 Uiso 1 1 calc R . .
C49 C 0.8019(6) -0.0350(5) 0.9657(3) 0.0375(19) Uani 1 1 d . . .
C50 C 0.7103(6) -0.0044(6) 0.9615(3) 0.051(2) Uani 1 1 d . . .
H50 H 0.6616 -0.0330 0.9352 0.061 Uiso 1 1 calc R . .
C51 C 0.6900(6) 0.0683(6) 0.9961(3) 0.052(2) Uani 1 1 d . . .
H51 H 0.6275 0.0890 0.9926 0.062 Uiso 1 1 calc R . .
C52 C 0.8247(7) -0.1160(6) 0.9287(3) 0.046(2) Uani 1 1 d . . .
O9 O 0.5164(4) 0.4018(5) 1.0891(3) 0.0694(18) Uani 1 1 d D . .
H9B H 0.463(3) 0.372(6) 1.083(3) 0.083 Uiso 1 1 d D . .
H9A H 0.505(6) 0.468(2) 1.089(3) 0.083 Uiso 1 1 d D . .
O10 O 1.0284(4) -0.3342(4) 0.9035(3) 0.0627(16) Uani 1 1 d D . .
H10A H 1.040(5) -0.400(2) 0.903(3) 0.075 Uiso 1 1 d D . .
H10B H 1.079(3) -0.308(6) 0.898(3) 0.075 Uiso 1 1 d D . .
O11 O 0.3493(6) 0.2978(7) 0.0674(3) 0.101(2) Uani 1 1 d D . .
H11B H 0.319(7) 0.249(6) 0.079(4) 0.121 Uiso 1 1 d D . .
H11A H 0.365(8) 0.327(8) 0.098(2) 0.121 Uiso 1 1 d 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
O5 Zn1 O9 109.2(3) . .
O5 Zn1 N1 100.7(2) . .
O9 Zn1 N1 97.2(3) . .
O5 Zn1 O2 145.5(2) . 2_667
O9 Zn1 O2 100.0(2) . 2_667
N1 Zn1 O2 93.2(2) . 2_667
O5 Zn1 O1 100.0(2) . 2_667
O9 Zn1 O1 90.8(2) . 2_667
N1 Zn1 O1 153.9(2) . 2_667
O2 Zn1 O1 60.8(2) 2_667 2_667
O5 Zn1 C22 126.5(3) . 2_667
O9 Zn1 C22 94.1(3) . 2_667
N1 Zn1 C22 123.9(3) . 2_667
O2 Zn1 C22 30.7(2) 2_667 2_667
O1 Zn1 C22 30.3(2) 2_667 2_667
O8 Zn2 O10 104.6(2) . .
O8 Zn2 N4 101.9(2) . .
O10 Zn2 N4 103.4(3) . .
O8 Zn2 O4 151.0(2) . 2_646
O10 Zn2 O4 97.1(2) . 2_646
N4 Zn2 O4 91.2(2) . 2_646
O8 Zn2 O3 98.5(2) . 2_646
O10 Zn2 O3 94.5(2) . 2_646
N4 Zn2 O3 148.3(2) . 2_646
O4 Zn2 O3 60.34(19) 2_646 2_646
O8 Zn2 C44 126.9(3) . 2_646
O10 Zn2 C44 95.7(2) . 2_646
N4 Zn2 C44 120.4(2) . 2_646
O4 Zn2 C44 30.0(2) 2_646 2_646
O3 Zn2 C44 30.4(2) 2_646 2_646
O8 Zn2 O7 56.07(18) . .
O10 Zn2 O7 159.3(2) . .
N4 Zn2 O7 89.1(2) . .
O4 Zn2 O7 99.0(2) 2_646 .
O3 Zn2 O7 82.42(18) 2_646 .
C44 Zn2 O7 91.9(2) 2_646 .
C1 N1 C5 118.3(7) . .
C1 N1 Zn1 118.4(5) . .
C5 N1 Zn1 123.3(5) . .
C10 N2 C6 118.4(6) . .
C15 N3 C11 116.5(8) . .
C23 N4 C27 117.2(6) . .
C23 N4 Zn2 119.7(5) . .
C27 N4 Zn2 122.7(5) . .
C28 N5 C32 117.7(6) . .
C33 N6 C37 115.9(7) . .
C22 O1 Zn1 86.2(5) . 2_647
C22 O2 Zn1 92.3(5) . 2_647
C44 O3 Zn2 88.6(5) . 2_666
C44 O4 Zn2 90.9(5) . 2_666
C45 O5 Zn1 108.5(5) . .
C52 O7 Zn2 78.6(5) . .
C52 O8 Zn2 103.3(5) . .
N1 C1 C2 121.8(8) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 119.0(8) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 120.9(7) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 115.9(7) . .
C5 C4 C6 120.9(7) . .
C3 C4 C6 123.1(7) . .
N1 C5 C4 124.0(7) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
N2 C6 C7 121.2(7) . .
N2 C6 C4 117.6(7) . .
C7 C6 C4 121.2(7) . .
C8 C7 C6 121.7(7) . .
C8 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C7 C8 C9 115.7(7) . .
C7 C8 C16 121.8(7) . .
C9 C8 C16 122.5(7) . .
C10 C9 C8 121.8(7) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
N2 C10 C9 121.2(7) . .
N2 C10 C12 116.3(7) . .
C9 C10 C12 122.5(7) . .
N3 C11 C12 126.1(8) . .
N3 C11 H11 116.9 . .
C12 C11 H11 116.9 . .
C13 C12 C11 114.9(8) . .
C13 C12 C10 122.3(8) . .
C11 C12 C10 122.8(8) . .
C14 C13 C12 119.7(9) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C15 C14 C13 119.6(9) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
N3 C15 C14 123.2(9) . .
N3 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
C17 C16 C21 117.4(7) . .
C17 C16 C8 121.2(7) . .
C21 C16 C8 121.3(7) . .
C16 C17 C18 122.0(8) . .
C16 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
C17 C18 C19 119.7(8) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C20 C19 C18 119.3(7) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C19 C20 C21 120.2(7) . .
C19 C20 C22 118.8(7) . .
C21 C20 C22 120.9(7) . .
C20 C21 C16 121.3(7) . .
C20 C21 H21 119.4 . .
C16 C21 H21 119.4 . .
O1 C22 O2 120.1(8) . .
O1 C22 C20 121.2(8) . .
O2 C22 C20 118.7(8) . .
O1 C22 Zn1 63.5(4) . 2_647
O2 C22 Zn1 57.0(4) . 2_647
C20 C22 Zn1 172.6(6) . 2_647
N4 C23 C24 123.4(7) . .
N4 C23 H23 118.3 . .
C24 C23 H23 118.3 . .
C25 C24 C23 117.8(7) . .
C25 C24 H24 121.1 . .
C23 C24 H24 121.1 . .
C24 C25 C26 121.5(7) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C25 C26 C27 116.2(7) . .
C25 C26 C28 123.2(6) . .
C27 C26 C28 120.5(6) . .
N4 C27 C26 123.9(6) . .
N4 C27 H27 118.0 . .
C26 C27 H27 118.0 . .
N5 C28 C29 122.9(7) . .
N5 C28 C26 116.8(6) . .
C29 C28 C26 120.3(6) . .
C28 C29 C30 119.9(7) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 116.2(6) . .
C31 C30 C38 122.2(7) . .
C29 C30 C38 121.6(6) . .
C32 C31 C30 121.3(7) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
N5 C32 C31 121.9(6) . .
N5 C32 C34 114.6(6) . .
C31 C32 C34 123.5(7) . .
N6 C33 C34 124.2(7) . .
N6 C33 H33 117.9 . .
C34 C33 H33 117.9 . .
C35 C34 C33 118.4(7) . .
C35 C34 C32 121.7(7) . .
C33 C34 C32 119.9(7) . .
C34 C35 C36 118.7(8) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
C37 C36 C35 119.4(8) . .
C37 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
N6 C37 C36 123.4(8) . .
N6 C37 H37 118.3 . .
C36 C37 H37 118.3 . .
C43 C38 C39 118.1(6) . .
C43 C38 C30 121.4(7) . .
C39 C38 C30 120.4(7) . .
C38 C39 C40 121.0(7) . .
C38 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
C41 C40 C39 119.8(7) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
C42 C41 C40 119.6(7) . .
C42 C41 H41 120.2 . .
C40 C41 H41 120.2 . .
C41 C42 C43 119.9(7) . .
C41 C42 C44 120.1(7) . .
C43 C42 C44 119.9(7) . .
C38 C43 C42 121.5(7) . .
C38 C43 H43 119.2 . .
C42 C43 H43 119.2 . .
O4 C44 O3 120.1(7) . .
O4 C44 C42 120.1(7) . .
O3 C44 C42 119.9(8) . .
O4 C44 Zn2 59.1(4) . 2_666
O3 C44 Zn2 61.1(4) . 2_666
C42 C44 Zn2 176.6(6) . 2_666
O6 C45 O5 123.0(7) . .
O6 C45 C46 120.3(9) . .
O5 C45 C46 116.7(8) . .
C47 C46 C51 118.1(7) . .
C47 C46 C45 120.9(7) . .
C51 C46 C45 120.9(8) . .
C46 C47 C48 121.4(7) . .
C46 C47 H47 119.3 . .
C48 C47 H47 119.3 . .
C47 C48 C49 119.5(8) . .
C47 C48 H48 120.2 . .
C49 C48 H48 120.2 . .
C50 C49 C48 119.7(7) . .
C50 C49 C52 120.7(7) . .
C48 C49 C52 119.6(8) . .
C49 C50 C51 120.3(7) . .
C49 C50 H50 119.9 . .
C51 C50 H50 119.9 . .
C50 C51 C46 120.9(8) . .
C50 C51 H51 119.5 . .
C46 C51 H51 119.5 . .
O7 C52 O8 121.4(8) . .
O7 C52 C49 119.4(8) . .
O8 C52 C49 119.2(7) . .
Zn1 O9 H9B 130(6) . .
Zn1 O9 H9A 124(6) . .
H9B O9 H9A 106(8) . .
Zn2 O10 H10A 127(6) . .
Zn2 O10 H10B 126(6) . .
H10A O10 H10B 100(8) . .
H11B O11 H11A 90(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.966(5) .
Zn1 O9 1.980(6) .
Zn1 N1 2.075(6) .
Zn1 O2 2.075(5) 2_667
Zn1 O1 2.216(6) 2_667
Zn1 C22 2.471(8) 2_667
Zn2 O8 2.001(5) .
Zn2 O10 2.002(6) .
Zn2 N4 2.063(5) .
Zn2 O4 2.151(5) 2_646
Zn2 O3 2.195(6) 2_646
Zn2 C44 2.506(8) 2_646
Zn2 O7 2.557(5) .
N1 C1 1.338(8) .
N1 C5 1.343(8) .
N2 C10 1.339(8) .
N2 C6 1.351(8) .
N3 C15 1.314(10) .
N3 C11 1.329(9) .
N4 C23 1.335(8) .
N4 C27 1.344(8) .
N5 C28 1.337(8) .
N5 C32 1.350(8) .
N6 C33 1.336(8) .
N6 C37 1.351(10) .
O1 C22 1.250(8) .
O1 Zn1 2.216(6) 2_647
O2 C22 1.262(9) .
O2 Zn1 2.075(5) 2_647
O3 C44 1.267(8) .
O3 Zn2 2.195(5) 2_666
O4 C44 1.254(8) .
O4 Zn2 2.151(5) 2_666
O5 C45 1.275(9) .
O6 C45 1.240(9) .
O7 C52 1.239(8) .
O8 C52 1.282(9) .
C1 C2 1.372(9) .
C1 H1 0.9300 .
C2 C3 1.373(10) .
C2 H2 0.9300 .
C3 C4 1.386(9) .
C3 H3 0.9300 .
C4 C5 1.385(9) .
C4 C6 1.473(9) .
C5 H5 0.9300 .
C6 C7 1.382(9) .
C7 C8 1.371(9) .
C7 H7 0.9300 .
C8 C9 1.384(9) .
C8 C16 1.474(9) .
C9 C10 1.380(9) .
C9 H9 0.9300 .
C10 C12 1.467(10) .
C11 C12 1.393(10) .
C11 H11 0.9300 .
C12 C13 1.386(10) .
C13 C14 1.380(10) .
C13 H13 0.9300 .
C14 C15 1.363(11) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.370(9) .
C16 C21 1.391(9) .
C17 C18 1.376(9) .
C17 H17 0.9300 .
C18 C19 1.383(10) .
C18 H18 0.9300 .
C19 C20 1.373(9) .
C19 H19 0.9300 .
C20 C21 1.376(9) .
C20 C22 1.500(10) .
C21 H21 0.9300 .
C22 Zn1 2.471(8) 2_647
C23 C24 1.373(9) .
C23 H23 0.9300 .
C24 C25 1.370(9) .
C24 H24 0.9300 .
C25 C26 1.373(9) .
C25 H25 0.9300 .
C26 C27 1.389(8) .
C26 C28 1.492(9) .
C27 H27 0.9300 .
C28 C29 1.384(8) .
C29 C30 1.399(9) .
C29 H29 0.9300 .
C30 C31 1.383(8) .
C30 C38 1.486(9) .
C31 C32 1.377(8) .
C31 H31 0.9300 .
C32 C34 1.496(9) .
C33 C34 1.388(9) .
C33 H33 0.9300 .
C34 C35 1.371(9) .
C35 C36 1.374(10) .
C35 H35 0.9300 .
C36 C37 1.373(10) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C43 1.374(9) .
C38 C39 1.385(9) .
C39 C40 1.389(9) .
C39 H39 0.9300 .
C40 C41 1.382(9) .
C40 H40 0.9300 .
C41 C42 1.376(9) .
C41 H41 0.9300 .
C42 C43 1.385(9) .
C42 C44 1.494(10) .
C43 H43 0.9300 .
C44 Zn2 2.506(8) 2_666
C45 C46 1.497(10) .
C46 C47 1.374(9) .
C46 C51 1.388(9) .
C47 C48 1.379(9) .
C47 H47 0.9300 .
C48 C49 1.384(9) .
C48 H48 0.9300 .
C49 C50 1.369(10) .
C49 C52 1.504(10) .
C50 C51 1.374(9) .
C50 H50 0.9300 .
C51 H51 0.9300 .
O9 H9B 0.85(2) .
O9 H9A 0.86(2) .
O10 H10A 0.86(2) .
O10 H10B 0.86(2) .
O11 H11B 0.86(2) .
O11 H11A 0.85(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O5 Zn1 N1 C1 175.6(6) . . . .
O9 Zn1 N1 C1 -73.2(6) . . . .
O2 Zn1 N1 C1 27.3(6) 2_667 . . .
O1 Zn1 N1 C1 33.7(9) 2_667 . . .
C22 Zn1 N1 C1 26.7(7) 2_667 . . .
O5 Zn1 N1 C5 -1.1(6) . . . .
O9 Zn1 N1 C5 110.1(6) . . . .
O2 Zn1 N1 C5 -149.3(6) 2_667 . . .
O1 Zn1 N1 C5 -143.0(6) 2_667 . . .
C22 Zn1 N1 C5 -150.0(5) 2_667 . . .
O8 Zn2 N4 C23 -174.4(5) . . . .
O10 Zn2 N4 C23 77.2(6) . . . .
O4 Zn2 N4 C23 -20.4(5) 2_646 . . .
O3 Zn2 N4 C23 -45.5(8) 2_646 . . .
C44 Zn2 N4 C23 -27.7(6) 2_646 . . .
O7 Zn2 N4 C23 -119.4(5) . . . .
O8 Zn2 N4 C27 -3.0(6) . . . .
O10 Zn2 N4 C27 -111.3(5) . . . .
O4 Zn2 N4 C27 151.0(5) 2_646 . . .
O3 Zn2 N4 C27 126.0(5) 2_646 . . .
C44 Zn2 N4 C27 143.7(5) 2_646 . . .
O7 Zn2 N4 C27 52.0(5) . . . .
O9 Zn1 O5 C45 164.4(5) . . . .
N1 Zn1 O5 C45 -94.0(5) . . . .
O2 Zn1 O5 C45 18.1(7) 2_667 . . .
O1 Zn1 O5 C45 70.0(5) 2_667 . . .
C22 Zn1 O5 C45 53.8(6) 2_667 . . .
O8 Zn2 O7 C52 -4.6(4) . . . .
O10 Zn2 O7 C52 18.3(8) . . . .
N4 Zn2 O7 C52 -109.7(4) . . . .
O4 Zn2 O7 C52 159.2(4) 2_646 . . .
O3 Zn2 O7 C52 101.0(4) 2_646 . . .
C44 Zn2 O7 C52 129.9(5) 2_646 . . .
O10 Zn2 O8 C52 -167.3(5) . . . .
N4 Zn2 O8 C52 85.2(5) . . . .
O4 Zn2 O8 C52 -30.0(7) 2_646 . . .
O3 Zn2 O8 C52 -70.3(5) 2_646 . . .
C44 Zn2 O8 C52 -58.5(5) 2_646 . . .
O7 Zn2 O8 C52 4.5(4) . . . .
C5 N1 C1 C2 0.9(11) . . . .
Zn1 N1 C1 C2 -176.0(6) . . . .
N1 C1 C2 C3 -0.5(12) . . . .
C1 C2 C3 C4 0.0(12) . . . .
C2 C3 C4 C5 0.0(11) . . . .
C2 C3 C4 C6 178.0(7) . . . .
C1 N1 C5 C4 -0.9(11) . . . .
Zn1 N1 C5 C4 175.8(5) . . . .
C3 C4 C5 N1 0.4(11) . . . .
C6 C4 C5 N1 -177.6(7) . . . .
C10 N2 C6 C7 0.5(10) . . . .
C10 N2 C6 C4 178.5(7) . . . .
C5 C4 C6 N2 -21.3(10) . . . .
C3 C4 C6 N2 160.9(7) . . . .
C5 C4 C6 C7 156.7(7) . . . .
C3 C4 C6 C7 -21.2(11) . . . .
N2 C6 C7 C8 -3.3(11) . . . .
C4 C6 C7 C8 178.8(7) . . . .
C6 C7 C8 C9 2.7(11) . . . .
C6 C7 C8 C16 -179.0(7) . . . .
C7 C8 C9 C10 0.4(11) . . . .
C16 C8 C9 C10 -177.8(7) . . . .
C6 N2 C10 C9 2.6(11) . . . .
C6 N2 C10 C12 -178.5(6) . . . .
C8 C9 C10 N2 -3.2(11) . . . .
C8 C9 C10 C12 178.1(7) . . . .
C15 N3 C11 C12 -0.2(12) . . . .
N3 C11 C12 C13 0.0(12) . . . .
N3 C11 C12 C10 -177.8(7) . . . .
N2 C10 C12 C13 17.0(11) . . . .
C9 C10 C12 C13 -164.2(7) . . . .
N2 C10 C12 C11 -165.4(7) . . . .
C9 C10 C12 C11 13.4(12) . . . .
C11 C12 C13 C14 -0.4(11) . . . .
C10 C12 C13 C14 177.4(7) . . . .
C12 C13 C14 C15 1.0(13) . . . .
C11 N3 C15 C14 0.8(13) . . . .
C13 C14 C15 N3 -1.2(14) . . . .
C7 C8 C16 C17 27.4(11) . . . .
C9 C8 C16 C17 -154.5(7) . . . .
C7 C8 C16 C21 -154.3(7) . . . .
C9 C8 C16 C21 23.8(11) . . . .
C21 C16 C17 C18 1.4(12) . . . .
C8 C16 C17 C18 179.8(8) . . . .
C16 C17 C18 C19 -2.0(13) . . . .
C17 C18 C19 C20 1.8(13) . . . .
C18 C19 C20 C21 -1.1(12) . . . .
C18 C19 C20 C22 176.5(7) . . . .
C19 C20 C21 C16 0.5(12) . . . .
C22 C20 C21 C16 -177.0(7) . . . .
C17 C16 C21 C20 -0.7(11) . . . .
C8 C16 C21 C20 -179.1(7) . . . .
Zn1 O1 C22 O2 7.2(8) 2_647 . . .
Zn1 O1 C22 C20 -173.5(7) 2_647 . . .
Zn1 O2 C22 O1 -7.7(8) 2_647 . . .
Zn1 O2 C22 C20 173.0(6) 2_647 . . .
C19 C20 C22 O1 1.3(12) . . . .
C21 C20 C22 O1 178.9(7) . . . .
C19 C20 C22 O2 -179.4(7) . . . .
C21 C20 C22 O2 -1.8(11) . . . .
C19 C20 C22 Zn1 -126(5) . . . 2_647
C21 C20 C22 Zn1 51(5) . . . 2_647
C27 N4 C23 C24 0.3(11) . . . .
Zn2 N4 C23 C24 172.2(6) . . . .
N4 C23 C24 C25 0.3(12) . . . .
C23 C24 C25 C26 -0.5(12) . . . .
C24 C25 C26 C27 0.1(11) . . . .
C24 C25 C26 C28 -177.8(7) . . . .
C23 N4 C27 C26 -0.8(10) . . . .
Zn2 N4 C27 C26 -172.5(5) . . . .
C25 C26 C27 N4 0.6(10) . . . .
C28 C26 C27 N4 178.5(6) . . . .
C32 N5 C28 C29 -1.9(10) . . . .
C32 N5 C28 C26 -179.3(6) . . . .
C25 C26 C28 N5 -169.2(7) . . . .
C27 C26 C28 N5 13.0(10) . . . .
C25 C26 C28 C29 13.3(11) . . . .
C27 C26 C28 C29 -164.4(7) . . . .
N5 C28 C29 C30 3.4(11) . . . .
C26 C28 C29 C30 -179.4(6) . . . .
C28 C29 C30 C31 -2.0(10) . . . .
C28 C29 C30 C38 178.9(6) . . . .
C29 C30 C31 C32 -0.6(10) . . . .
C38 C30 C31 C32 178.5(7) . . . .
C28 N5 C32 C31 -0.8(10) . . . .
C28 N5 C32 C34 178.9(6) . . . .
C30 C31 C32 N5 2.1(11) . . . .
C30 C31 C32 C34 -177.6(7) . . . .
C37 N6 C33 C34 1.1(11) . . . .
N6 C33 C34 C35 -0.1(12) . . . .
N6 C33 C34 C32 179.6(7) . . . .
N5 C32 C34 C35 -24.2(10) . . . .
C31 C32 C34 C35 155.6(7) . . . .
N5 C32 C34 C33 156.1(7) . . . .
C31 C32 C34 C33 -24.1(11) . . . .
C33 C34 C35 C36 -0.9(11) . . . .
C32 C34 C35 C36 179.4(7) . . . .
C34 C35 C36 C37 0.9(12) . . . .
C33 N6 C37 C36 -1.2(12) . . . .
C35 C36 C37 N6 0.2(13) . . . .
C31 C30 C38 C43 -29.3(11) . . . .
C29 C30 C38 C43 149.8(7) . . . .
C31 C30 C38 C39 151.6(7) . . . .
C29 C30 C38 C39 -29.3(10) . . . .
C43 C38 C39 C40 2.4(11) . . . .
C30 C38 C39 C40 -178.5(7) . . . .
C38 C39 C40 C41 -2.3(12) . . . .
C39 C40 C41 C42 0.2(12) . . . .
C40 C41 C42 C43 1.7(11) . . . .
C40 C41 C42 C44 -175.9(7) . . . .
C39 C38 C43 C42 -0.4(11) . . . .
C30 C38 C43 C42 -179.5(7) . . . .
C41 C42 C43 C38 -1.6(11) . . . .
C44 C42 C43 C38 176.0(7) . . . .
Zn2 O4 C44 O3 3.8(8) 2_666 . . .
Zn2 O4 C44 C42 -176.1(6) 2_666 . . .
Zn2 O3 C44 O4 -3.7(7) 2_666 . . .
Zn2 O3 C44 C42 176.2(6) 2_666 . . .
C41 C42 C44 O4 174.4(7) . . . .
C43 C42 C44 O4 -3.2(11) . . . .
C41 C42 C44 O3 -5.5(11) . . . .
C43 C42 C44 O3 176.8(7) . . . .
C41 C42 C44 Zn2 100(10) . . . 2_666
C43 C42 C44 Zn2 -78(10) . . . 2_666
Zn1 O5 C45 O6 6.8(9) . . . .
Zn1 O5 C45 C46 -171.7(5) . . . .
O6 C45 C46 C47 4.3(11) . . . .
O5 C45 C46 C47 -177.2(7) . . . .
O6 C45 C46 C51 -174.1(7) . . . .
O5 C45 C46 C51 4.4(11) . . . .
C51 C46 C47 C48 1.5(11) . . . .
C45 C46 C47 C48 -177.0(7) . . . .
C46 C47 C48 C49 -0.6(12) . . . .
C47 C48 C49 C50 -1.0(11) . . . .
C47 C48 C49 C52 -178.4(7) . . . .
C48 C49 C50 C51 1.6(11) . . . .
C52 C49 C50 C51 178.9(7) . . . .
C49 C50 C51 C46 -0.6(12) . . . .
C47 C46 C51 C50 -0.9(11) . . . .
C45 C46 C51 C50 177.6(7) . . . .
Zn2 O7 C52 O8 7.0(6) . . . .
Zn2 O7 C52 C49 -173.4(7) . . . .
Zn2 O8 C52 O7 -9.1(8) . . . .
Zn2 O8 C52 C49 171.3(5) . . . .
C50 C49 C52 O7 1.6(11) . . . .
C48 C49 C52 O7 179.0(7) . . . .
C50 C49 C52 O8 -178.8(7) . . . .
C48 C49 C52 O8 -1.4(10) . . . .
