#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:04:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179650 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/03/4510331.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_4510331
loop_
_publ_author_name
'Xu, Bing'
'Xie, Juan'
'Hu, Huai-Ming'
'Yang, Xiao-Le'
'Dong, Fa-Xin'
'Yang, Meng-Lin'
'Xue, Gang-Lin'
_publ_section_title
;
 Synthesis, Crystal Structure, and Luminescence of Zn/Cd Coordination
 Polymers with a New Fuctionalized Terpyridyl Carboxylate Ligand
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1629
_journal_paper_doi               10.1021/cg4016977
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C52 H32 N6 O8 Zn2'
_chemical_formula_sum            'C52 H32 N6 O8 Zn2'
_chemical_formula_weight         999.58
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.357(2)
_cell_angle_beta                 108.967(2)
_cell_angle_gamma                90.771(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4642(19)
_cell_length_b                   12.5823(17)
_cell_length_c                   15.269(2)
_cell_measurement_reflns_used    1044
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.04
_cell_measurement_theta_min      1.68
_cell_volume                     2182.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 512
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.1071
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11124
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       quadrate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0412P)²+2.1841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                5293
_reflns_number_total             7653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4016977_si_004.cif
_cod_data_source_block           nw1006
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2182.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510331
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.48459(6) -0.01136(6) 0.39925(5) 0.0310(2) Uani 1 1 d .
Zn2 Zn 0.19540(6) -0.47051(5) -0.09406(5) 0.0318(2) Uani 1 1 d .
N1 N 0.1823(4) -0.3163(4) -0.0105(3) 0.0308(12) Uani 1 1 d .
N2 N 0.1663(4) 0.0869(4) 0.0963(3) 0.0276(11) Uani 1 1 d .
N3 N 0.2073(4) 0.4315(4) -0.0057(3) 0.0326(12) Uani 1 1 d .
N4 N 0.4829(4) -0.0438(4) 0.2622(3) 0.0290(12) Uani 1 1 d .
N5 N 0.3423(4) -0.0866(4) -0.0924(3) 0.0289(11) Uani 1 1 d .
N6 N 0.0698(6) 0.0703(6) -0.3414(6) 0.073(2) Uani 1 1 d .
O1 O 0.3579(4) 0.0892(4) 0.3975(3) 0.0458(12) Uani 1 1 d .
O2 O 0.3870(4) 0.1022(4) 0.5517(3) 0.0512(13) Uani 1 1 d .
O3 O 0.3112(4) -0.4410(4) -0.1437(3) 0.0510(13) Uani 1 1 d .
O4 O 0.3773(8) -0.5991(6) -0.1517(7) 0.157(4) Uani 1 1 d .
O5 O 0.5966(4) 0.1264(4) 0.4590(3) 0.0463(12) Uani 1 1 d .
O6 O 0.6345(4) 0.1375(3) 0.6147(3) 0.0478(12) Uani 1 1 d .
O7 O 1.0571(4) 0.5058(4) 0.7958(3) 0.0535(13) Uani 1 1 d .
O8 O 1.0004(6) 0.3602(5) 0.8306(4) 0.110(3) Uani 1 1 d .
C1 C 0.2217(5) -0.2837(5) 0.0859(4) 0.0339(15) Uani 1 1 d .
H1 H 0.2580 -0.3334 0.1189 0.041 Uiso 1 1 calc R
C2 C 0.2115(5) -0.1807(4) 0.1387(4) 0.0305(14) Uani 1 1 d .
H2 H 0.2381 -0.1626 0.2054 0.037 Uiso 1 1 calc R
C3 C 0.1609(5) -0.1043(4) 0.0904(4) 0.0247(13) Uani 1 1 d .
C4 C 0.1217(5) -0.1375(5) -0.0095(4) 0.0300(14) Uani 1 1 d .
H4 H 0.0874 -0.0886 -0.0443 0.036 Uiso 1 1 calc R
C5 C 0.1335(5) -0.2413(5) -0.0563(4) 0.0321(14) Uani 1 1 d .
H5 H 0.1065 -0.2616 -0.1231 0.039 Uiso 1 1 calc R
C6 C 0.1576(5) 0.0110(4) 0.1431(4) 0.0239(13) Uani 1 1 d .
C7 C 0.1523(5) 0.0401(4) 0.2361(4) 0.0302(14) Uani 1 1 d .
H7 H 0.1450 -0.0148 0.2655 0.036 Uiso 1 1 calc R
C8 C 0.1578(5) 0.1491(4) 0.2844(4) 0.0281(14) Uani 1 1 d .
C9 C 0.1667(5) 0.2262(5) 0.2356(4) 0.0302(14) Uani 1 1 d .
H9 H 0.1696 0.3008 0.2652 0.036 Uiso 1 1 calc R
C10 C 0.1712(5) 0.1940(5) 0.1435(4) 0.0296(14) Uani 1 1 d .
C11 C 0.2518(6) 0.3346(5) -0.0196(4) 0.0394(16) Uani 1 1 d .
H11 H 0.2916 0.3199 -0.0626 0.047 Uiso 1 1 calc R
C12 C 0.2413(5) 0.2563(5) 0.0262(4) 0.0380(16) Uani 1 1 d .
H12 H 0.2731 0.1902 0.0137 0.046 Uiso 1 1 calc R
C13 C 0.1834(5) 0.2753(4) 0.0913(4) 0.0269(13) Uani 1 1 d .
C14 C 0.1365(5) 0.3748(5) 0.1055(4) 0.0356(15) Uani 1 1 d .
H14 H 0.0967 0.3914 0.1484 0.043 Uiso 1 1 calc R
C15 C 0.1493(5) 0.4490(5) 0.0556(4) 0.0358(15) Uani 1 1 d .
H15 H 0.1159 0.5146 0.0651 0.043 Uiso 1 1 calc R
C16 C 0.1481(5) 0.1897(5) 0.3819(4) 0.0323(15) Uani 1 1 d .
C17 C 0.0533(6) 0.2467(5) 0.3861(5) 0.0440(17) Uani 1 1 d .
H17 H 0.0009 0.2549 0.3294 0.053 Uiso 1 1 calc R
C18 C 0.0355(7) 0.2909(6) 0.4717(5) 0.062(2) Uani 1 1 d .
H18 H -0.0285 0.3276 0.4728 0.074 Uiso 1 1 calc R
C19 C 0.1133(7) 0.2801(6) 0.5550(5) 0.064(2) Uani 1 1 d .
H19 H 0.1026 0.3106 0.6132 0.077 Uiso 1 1 calc R
C20 C 0.2071(6) 0.2247(6) 0.5536(5) 0.053(2) Uani 1 1 d .
H20 H 0.2588 0.2177 0.6111 0.064 Uiso 1 1 calc R
C21 C 0.2266(6) 0.1787(5) 0.4677(4) 0.0358(15) Uani 1 1 d .
C22 C 0.3319(6) 0.1194(5) 0.4726(5) 0.0372(16) Uani 1 1 d .
C23 C 0.5176(6) -0.1360(5) 0.2219(4) 0.0413(17) Uani 1 1 d .
H23 H 0.5553 -0.1794 0.2611 0.050 Uiso 1 1 calc R
C24 C 0.5013(5) -0.1715(5) 0.1253(4) 0.0354(15) Uani 1 1 d .
H24 H 0.5280 -0.2370 0.1008 0.042 Uiso 1 1 calc R
C25 C 0.4447(5) -0.1089(4) 0.0643(4) 0.0249(13) Uani 1 1 d .
C26 C 0.4123(5) -0.0110(4) 0.1074(4) 0.0267(13) Uani 1 1 d .
H26 H 0.3761 0.0351 0.0704 0.032 Uiso 1 1 calc R
C27 C 0.4332(5) 0.0191(5) 0.2048(4) 0.0309(14) Uani 1 1 d .
H27 H 0.4118 0.0864 0.2320 0.037 Uiso 1 1 calc R
C28 C 0.4130(5) -0.1468(5) -0.0421(4) 0.0261(13) Uani 1 1 d .
C29 C 0.4532(5) -0.2386(5) -0.0854(4) 0.0288(14) Uani 1 1 d .
H29 H 0.5045 -0.2762 -0.0479 0.035 Uiso 1 1 calc R
C30 C 0.4182(5) -0.2760(5) -0.1841(4) 0.0297(14) Uani 1 1 d .
C31 C 0.3459(5) -0.2141(5) -0.2359(4) 0.0348(15) Uani 1 1 d .
H31 H 0.3220 -0.2351 -0.3027 0.042 Uiso 1 1 calc R
C32 C 0.3089(5) -0.1206(5) -0.1889(4) 0.0310(14) Uani 1 1 d .
C33 C 0.0960(7) 0.0836(6) -0.2473(6) 0.060(2) Uani 1 1 d .
H33 H 0.0614 0.1363 -0.2141 0.073 Uiso 1 1 calc R
C34 C 0.1724(6) 0.0229(5) -0.1961(5) 0.0469(18) Uani 1 1 d .
H34 H 0.1859 0.0339 -0.1307 0.056 Uiso 1 1 calc R
C35 C 0.2277(5) -0.0532(5) -0.2418(4) 0.0363(15) Uani 1 1 d .
C36 C 0.2037(6) -0.0642(6) -0.3391(5) 0.0514(19) Uani 1 1 d .
H36 H 0.2409 -0.1123 -0.3735 0.062 Uiso 1 1 calc R
C37 C 0.1239(8) -0.0029(7) -0.3841(6) 0.074(3) Uani 1 1 d .
H37 H 0.1069 -0.0140 -0.4499 0.089 Uiso 1 1 calc R
C38 C 0.4615(5) -0.3751(5) -0.2336(4) 0.0341(15) Uani 1 1 d .
C39 C 0.5228(5) -0.3606(5) -0.2919(5) 0.0427(17) Uani 1 1 d .
H39 H 0.5325 -0.2910 -0.3005 0.051 Uiso 1 1 calc R
C40 C 0.5692(7) -0.4455(7) -0.3368(6) 0.071(3) Uani 1 1 d .
H40 H 0.6094 -0.4333 -0.3757 0.085 Uiso 1 1 calc R
C41 C 0.5569(9) -0.5474(8) -0.3250(7) 0.101(4) Uani 1 1 d .
H41 H 0.5876 -0.6059 -0.3561 0.121 Uiso 1 1 calc R
C42 C 0.4981(9) -0.5632(7) -0.2661(7) 0.098(4) Uani 1 1 d .
H42 H 0.4926 -0.6327 -0.2559 0.117 Uiso 1 1 calc R
C43 C 0.4470(6) -0.4805(6) -0.2216(5) 0.052(2) Uani 1 1 d .
C44 C 0.3739(7) -0.5089(6) -0.1669(6) 0.061(2) Uani 1 1 d .
C45 C 0.6465(5) 0.1708(5) 0.5465(5) 0.0354(15) Uani 1 1 d .
C46 C 0.7289(5) 0.2709(5) 0.5722(4) 0.0306(14) Uani 1 1 d .
C47 C 0.7105(6) 0.3393(5) 0.5113(5) 0.0414(17) Uani 1 1 d .
H47 H 0.6495 0.3218 0.4537 0.050 Uiso 1 1 calc R
C48 C 0.7838(6) 0.4339(6) 0.5372(5) 0.0499(19) Uani 1 1 d .
H48 H 0.7710 0.4807 0.4971 0.060 Uiso 1 1 calc R
C49 C 0.8757(6) 0.4599(5) 0.6216(5) 0.0451(18) Uani 1 1 d .
H49 H 0.9253 0.5231 0.6378 0.054 Uiso 1 1 calc R
C50 C 0.8934(5) 0.3919(5) 0.6817(4) 0.0351(15) Uani 1 1 d .
C51 C 0.8210(5) 0.2995(5) 0.6574(4) 0.0352(15) Uani 1 1 d .
H51 H 0.8335 0.2543 0.6989 0.042 Uiso 1 1 calc R
C52 C 0.9931(6) 0.4191(6) 0.7751(5) 0.0459(18) 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
N4 Zn1 O5 99.69(18) . .
N4 Zn1 O2 97.67(18) . 2_656
O5 Zn1 O2 89.39(19) . 2_656
N4 Zn1 O1 102.01(18) . .
O5 Zn1 O1 87.49(18) . .
O2 Zn1 O1 160.32(17) 2_656 .
N4 Zn1 O6 100.12(18) . 2_656
O5 Zn1 O6 160.08(17) . 2_656
O2 Zn1 O6 90.05(19) 2_656 2_656
O1 Zn1 O6 86.36(19) . 2_656
N4 Zn1 Zn1 170.80(14) . 2_656
O5 Zn1 Zn1 80.98(12) . 2_656
O2 Zn1 Zn1 73.15(12) 2_656 2_656
O1 Zn1 Zn1 87.17(12) . 2_656
O6 Zn1 Zn1 79.81(12) 2_656 2_656
O3 Zn2 O7 103.3(2) . 1_444
O3 Zn2 N3 124.9(2) . 1_545
O7 Zn2 N3 116.9(2) 1_444 1_545
O3 Zn2 N1 103.25(19) . .
O7 Zn2 N1 102.47(19) 1_444 .
N3 Zn2 N1 103.10(19) 1_545 .
C1 N1 C5 116.8(5) . .
C1 N1 Zn2 125.4(4) . .
C5 N1 Zn2 117.8(4) . .
C6 N2 C10 117.1(5) . .
C15 N3 C11 116.7(5) . .
C15 N3 Zn2 120.2(4) . 1_565
C11 N3 Zn2 121.6(4) . 1_565
C23 N4 C27 116.7(5) . .
C23 N4 Zn1 121.1(4) . .
C27 N4 Zn1 121.6(4) . .
C28 N5 C32 117.8(5) . .
C37 N6 C33 115.7(7) . .
C22 O1 Zn1 118.0(4) . .
C22 O2 Zn1 136.7(4) . 2_656
C44 O3 Zn2 124.3(5) . .
C45 O5 Zn1 127.4(4) . .
C45 O6 Zn1 125.6(4) . 2_656
C52 O7 Zn2 117.3(5) . 1_666
N1 C1 C2 123.6(5) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 118.9(5) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C2 C3 C4 117.5(5) . .
C2 C3 C6 121.3(5) . .
C4 C3 C6 121.1(5) . .
C5 C4 C3 120.1(5) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C4 123.2(6) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
N2 C6 C7 122.3(5) . .
N2 C6 C3 114.6(5) . .
C7 C6 C3 123.0(5) . .
C8 C7 C6 120.5(5) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 116.6(5) . .
C7 C8 C16 125.3(5) . .
C9 C8 C16 118.1(5) . .
C10 C9 C8 121.1(5) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
N2 C10 C9 122.3(5) . .
N2 C10 C13 115.9(5) . .
C9 C10 C13 121.8(5) . .
N3 C11 C12 123.3(6) . .
N3 C11 H11 118.4 . .
C12 C11 H11 118.4 . .
C11 C12 C13 120.1(6) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C14 116.9(5) . .
C12 C13 C10 122.1(5) . .
C14 C13 C10 120.9(5) . .
C15 C14 C13 119.6(6) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
N3 C15 C14 123.4(6) . .
N3 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
C21 C16 C17 118.4(5) . .
C21 C16 C8 125.7(5) . .
C17 C16 C8 115.9(5) . .
C18 C17 C16 121.9(6) . .
C18 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
C19 C18 C17 119.0(7) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C18 C19 C20 120.6(7) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C19 C20 C21 121.4(7) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C20 C21 C16 118.7(6) . .
C20 C21 C22 118.0(6) . .
C16 C21 C22 123.3(5) . .
O2 C22 O1 124.4(6) . .
O2 C22 C21 117.0(6) . .
O1 C22 C21 118.5(6) . .
N4 C23 C24 123.9(6) . .
N4 C23 H23 118.1 . .
C24 C23 H23 118.1 . .
C23 C24 C25 119.7(5) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C26 C25 C24 116.1(5) . .
C26 C25 C28 120.7(5) . .
C24 C25 C28 123.1(5) . .
C27 C26 C25 120.5(5) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
N4 C27 C26 123.0(5) . .
N4 C27 H27 118.5 . .
C26 C27 H27 118.5 . .
N5 C28 C29 122.4(5) . .
N5 C28 C25 116.2(5) . .
C29 C28 C25 121.4(5) . .
C28 C29 C30 120.6(6) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C29 C30 C31 117.0(6) . .
C29 C30 C38 121.9(6) . .
C31 C30 C38 120.9(5) . .
C30 C31 C32 120.3(5) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
N5 C32 C31 121.8(6) . .
N5 C32 C35 115.9(5) . .
C31 C32 C35 122.3(5) . .
N6 C33 C34 123.4(7) . .
N6 C33 H33 118.3 . .
C34 C33 H33 118.3 . .
C35 C34 C33 120.1(7) . .
C35 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
C34 C35 C36 116.5(6) . .
C34 C35 C32 121.2(6) . .
C36 C35 C32 122.3(6) . .
C37 C36 C35 119.1(7) . .
C37 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
N6 C37 C36 125.2(8) . .
N6 C37 H37 117.4 . .
C36 C37 H37 117.4 . .
C39 C38 C43 118.4(6) . .
C39 C38 C30 118.0(6) . .
C43 C38 C30 123.6(5) . .
C40 C39 C38 121.9(7) . .
C40 C39 H39 119.0 . .
C38 C39 H39 119.0 . .
C41 C40 C39 120.2(7) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C40 C41 C42 118.9(8) . .
C40 C41 H41 120.6 . .
C42 C41 H41 120.6 . .
C41 C42 C43 122.8(8) . .
C41 C42 H42 118.6 . .
C43 C42 H42 118.6 . .
C42 C43 C38 117.8(7) . .
C42 C43 C44 118.7(7) . .
C38 C43 C44 123.4(6) . .
O4 C44 O3 123.7(7) . .
O4 C44 C43 118.0(7) . .
O3 C44 C43 118.2(6) . .
O5 C45 O6 125.5(6) . .
O5 C45 C46 117.0(6) . .
O6 C45 C46 117.5(5) . .
C47 C46 C51 118.8(6) . .
C47 C46 C45 119.4(6) . .
C51 C46 C45 121.8(6) . .
C48 C47 C46 119.3(6) . .
C48 C47 H47 120.4 . .
C46 C47 H47 120.4 . .
C49 C48 C47 121.0(7) . .
C49 C48 H48 119.5 . .
C47 C48 H48 119.5 . .
C50 C49 C48 119.5(6) . .
C50 C49 H49 120.3 . .
C48 C49 H49 120.3 . .
C51 C50 C49 120.0(6) . .
C51 C50 C52 119.6(6) . .
C49 C50 C52 120.5(6) . .
C50 C51 C46 121.6(6) . .
C50 C51 H51 119.2 . .
C46 C51 H51 119.2 . .
O8 C52 O7 123.7(7) . .
O8 C52 C50 118.1(7) . .
O7 C52 C50 117.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.023(5) .
Zn1 O5 2.027(4) .
Zn1 O2 2.030(5) 2_656
Zn1 O1 2.034(4) .
Zn1 O6 2.082(4) 2_656
Zn1 Zn1 2.9135(14) 2_656
Zn2 O3 1.906(4) .
Zn2 O7 1.935(5) 1_444
Zn2 N3 2.016(5) 1_545
Zn2 N1 2.082(5) .
N1 C1 1.342(7) .
N1 C5 1.347(7) .
N2 C6 1.350(6) .
N2 C10 1.352(7) .
N3 C15 1.337(7) .
N3 C11 1.343(7) .
N3 Zn2 2.017(5) 1_565
N4 C23 1.320(7) .
N4 C27 1.335(7) .
N5 C28 1.344(7) .
N5 C32 1.346(7) .
N6 C37 1.315(10) .
N6 C33 1.332(9) .
O1 C22 1.262(7) .
O2 C22 1.254(7) .
O2 Zn1 2.030(5) 2_656
O3 C44 1.231(8) .
O4 C44 1.212(8) .
O5 C45 1.251(7) .
O6 C45 1.264(7) .
O6 Zn1 2.082(4) 2_656
O7 C52 1.253(8) .
O7 Zn2 1.935(5) 1_666
O8 C52 1.239(8) .
C1 C2 1.378(7) .
C1 H1 0.9300 .
C2 C3 1.389(7) .
C2 H2 0.9300 .
C3 C4 1.390(7) .
C3 C6 1.483(7) .
C4 C5 1.360(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.399(7) .
C7 C8 1.377(7) .
C7 H7 0.9300 .
C8 C9 1.384(7) .
C8 C16 1.495(8) .
C9 C10 1.384(8) .
C9 H9 0.9300 .
C10 C13 1.477(7) .
C11 C12 1.369(8) .
C11 H11 0.9300 .
C12 C13 1.385(8) .
C12 H12 0.9300 .
C13 C14 1.387(8) .
C14 C15 1.381(8) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C21 1.397(8) .
C16 C17 1.402(8) .
C17 C18 1.378(9) .
C17 H17 0.9300 .
C18 C19 1.365(10) .
C18 H18 0.9300 .
C19 C20 1.373(9) .
C19 H19 0.9300 .
C20 C21 1.395(8) .
C20 H20 0.9300 .
C21 C22 1.509(8) .
C23 C24 1.375(8) .
C23 H23 0.9300 .
C24 C25 1.391(8) .
C24 H24 0.9300 .
C25 C26 1.377(7) .
C25 C28 1.488(7) .
C26 C27 1.374(7) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.370(7) .
C29 C30 1.377(7) .
C29 H29 0.9300 .
C30 C31 1.381(8) .
C30 C38 1.495(8) .
C31 C32 1.387(8) .
C31 H31 0.9300 .
C32 C35 1.492(8) .
C33 C34 1.391(9) .
C33 H33 0.9300 .
C34 C35 1.370(8) .
C34 H34 0.9300 .
C35 C36 1.387(8) .
C36 C37 1.377(10) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.389(8) .
C38 C43 1.399(8) .
C39 C40 1.363(9) .
C39 H39 0.9300 .
C40 C41 1.352(11) .
C40 H40 0.9300 .
C41 C42 1.378(11) .
C41 H41 0.9300 .
C42 C43 1.377(9) .
C42 H42 0.9300 .
C43 C44 1.514(9) .
C45 C46 1.501(8) .
C46 C47 1.387(8) .
C46 C51 1.388(8) .
C47 C48 1.382(9) .
C47 H47 0.9300 .
C48 C49 1.379(9) .
C48 H48 0.9300 .
C49 C50 1.374(8) .
C49 H49 0.9300 .
C50 C51 1.357(8) .
C50 C52 1.513(9) .
C51 H51 0.9300 .
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
O3 Zn2 N1 C1 -105.8(5) .
O7 Zn2 N1 C1 147.1(5) 1_444
N3 Zn2 N1 C1 25.3(5) 1_545
O3 Zn2 N1 C5 72.1(5) .
O7 Zn2 N1 C5 -35.0(5) 1_444
N3 Zn2 N1 C5 -156.8(4) 1_545
O5 Zn1 N4 C23 117.5(5) .
O2 Zn1 N4 C23 26.8(5) 2_656
O1 Zn1 N4 C23 -153.0(5) .
O6 Zn1 N4 C23 -64.6(5) 2_656
Zn1 Zn1 N4 C23 24.1(12) 2_656
O5 Zn1 N4 C27 -71.4(5) .
O2 Zn1 N4 C27 -162.1(4) 2_656
O1 Zn1 N4 C27 18.1(5) .
O6 Zn1 N4 C27 106.5(4) 2_656
Zn1 Zn1 N4 C27 -164.8(6) 2_656
N4 Zn1 O1 C22 175.6(5) .
O5 Zn1 O1 C22 -85.0(5) .
O2 Zn1 O1 C22 -3.8(9) 2_656
O6 Zn1 O1 C22 76.1(5) 2_656
Zn1 Zn1 O1 C22 -3.9(5) 2_656
O7 Zn2 O3 C44 -100.7(7) 1_444
N3 Zn2 O3 C44 36.2(7) 1_545
N1 Zn2 O3 C44 152.8(6) .
N4 Zn1 O5 C45 -165.4(5) .
O2 Zn1 O5 C45 -67.8(5) 2_656
O1 Zn1 O5 C45 92.8(5) .
O6 Zn1 O5 C45 20.7(9) 2_656
Zn1 Zn1 O5 C45 5.3(5) 2_656
C5 N1 C1 C2 2.0(8) .
Zn2 N1 C1 C2 179.9(4) .
N1 C1 C2 C3 -2.0(9) .
C1 C2 C3 C4 0.9(8) .
C1 C2 C3 C6 -174.0(5) .
C2 C3 C4 C5 0.1(8) .
C6 C3 C4 C5 175.0(5) .
C1 N1 C5 C4 -0.9(9) .
Zn2 N1 C5 C4 -179.0(4) .
C3 C4 C5 N1 -0.1(9) .
C10 N2 C6 C7 0.8(8) .
C10 N2 C6 C3 -175.8(5) .
C2 C3 C6 N2 145.6(5) .
C4 C3 C6 N2 -29.2(7) .
C2 C3 C6 C7 -31.0(8) .
C4 C3 C6 C7 154.2(6) .
N2 C6 C7 C8 -1.1(9) .
C3 C6 C7 C8 175.2(5) .
C6 C7 C8 C9 1.1(8) .
C6 C7 C8 C16 177.3(6) .
C7 C8 C9 C10 -0.9(9) .
C16 C8 C9 C10 -177.3(5) .
C6 N2 C10 C9 -0.5(8) .
C6 N2 C10 C13 178.7(5) .
C8 C9 C10 N2 0.6(9) .
C8 C9 C10 C13 -178.5(5) .
C15 N3 C11 C12 -0.8(9) .
Zn2 N3 C11 C12 -166.7(5) 1_565
N3 C11 C12 C13 -0.5(10) .
C11 C12 C13 C14 1.0(9) .
C11 C12 C13 C10 -179.1(6) .
N2 C10 C13 C12 -31.4(8) .
C9 C10 C13 C12 147.8(6) .
N2 C10 C13 C14 148.5(6) .
C9 C10 C13 C14 -32.3(9) .
C12 C13 C14 C15 -0.1(9) .
C10 C13 C14 C15 -180.0(6) .
C11 N3 C15 C14 1.8(9) .
Zn2 N3 C15 C14 167.9(5) 1_565
C13 C14 C15 N3 -1.3(10) .
C7 C8 C16 C21 66.6(9) .
C9 C8 C16 C21 -117.3(7) .
C7 C8 C16 C17 -115.6(7) .
C9 C8 C16 C17 60.5(8) .
C21 C16 C17 C18 -0.4(10) .
C8 C16 C17 C18 -178.4(6) .
C16 C17 C18 C19 0.9(12) .
C17 C18 C19 C20 -0.9(13) .
C18 C19 C20 C21 0.5(13) .
C19 C20 C21 C16 -0.1(11) .
C19 C20 C21 C22 179.9(7) .
C17 C16 C21 C20 0.0(9) .
C8 C16 C21 C20 177.7(6) .
C17 C16 C21 C22 -179.9(6) .
C8 C16 C21 C22 -2.2(10) .
Zn1 O2 C22 O1 -10.3(11) 2_656
Zn1 O2 C22 C21 168.6(4) 2_656
Zn1 O1 C22 O2 8.5(9) .
Zn1 O1 C22 C21 -170.5(4) .
C20 C21 C22 O2 9.5(9) .
C16 C21 C22 O2 -170.6(6) .
C20 C21 C22 O1 -171.5(6) .
C16 C21 C22 O1 8.4(9) .
C27 N4 C23 C24 -2.7(9) .
Zn1 N4 C23 C24 168.8(5) .
N4 C23 C24 C25 -0.4(10) .
C23 C24 C25 C26 2.6(9) .
C23 C24 C25 C28 -173.5(6) .
C24 C25 C26 C27 -1.8(8) .
C28 C25 C26 C27 174.4(5) .
C23 N4 C27 C26 3.5(8) .
Zn1 N4 C27 C26 -168.0(4) .
C25 C26 C27 N4 -1.3(9) .
C32 N5 C28 C29 1.4(8) .
C32 N5 C28 C25 -177.9(5) .
C26 C25 C28 N5 -6.7(8) .
C24 C25 C28 N5 169.2(5) .
C26 C25 C28 C29 174.0(5) .
C24 C25 C28 C29 -10.1(9) .
N5 C28 C29 C30 -2.7(9) .
C25 C28 C29 C30 176.5(5) .
C28 C29 C30 C31 2.9(8) .
C28 C29 C30 C38 179.2(5) .
C29 C30 C31 C32 -1.9(9) .
C38 C30 C31 C32 -178.3(5) .
C28 N5 C32 C31 -0.3(8) .
C28 N5 C32 C35 178.3(5) .
C30 C31 C32 N5 0.6(9) .
C30 C31 C32 C35 -177.9(6) .
C37 N6 C33 C34 -2.0(13) .
N6 C33 C34 C35 1.9(12) .
C33 C34 C35 C36 0.5(10) .
C33 C34 C35 C32 -179.1(6) .
N5 C32 C35 C34 -13.6(9) .
C31 C32 C35 C34 165.1(6) .
N5 C32 C35 C36 166.8(6) .
C31 C32 C35 C36 -14.5(9) .
C34 C35 C36 C37 -2.6(10) .
C32 C35 C36 C37 177.0(7) .
C33 N6 C37 C36 -0.4(14) .
C35 C36 C37 N6 2.7(13) .
C29 C30 C38 C39 -117.7(7) .
C31 C30 C38 C39 58.5(8) .
C29 C30 C38 C43 60.0(9) .
C31 C30 C38 C43 -123.8(7) .
C43 C38 C39 C40 -0.3(11) .
C30 C38 C39 C40 177.4(7) .
C38 C39 C40 C41 -0.4(13) .
C39 C40 C41 C42 -0.8(16) .
C40 C41 C42 C43 2.7(18) .
C41 C42 C43 C38 -3.4(15) .
C41 C42 C43 C44 173.6(10) .
C39 C38 C43 C42 2.1(11) .
C30 C38 C43 C42 -175.5(8) .
C39 C38 C43 C44 -174.7(7) .
C30 C38 C43 C44 7.7(11) .
Zn2 O3 C44 O4 -8.0(14) .
Zn2 O3 C44 C43 169.2(5) .
C42 C43 C44 O4 11.3(14) .
C38 C43 C44 O4 -171.9(9) .
C42 C43 C44 O3 -166.0(9) .
C38 C43 C44 O3 10.8(12) .
Zn1 O5 C45 O6 -0.8(10) .
Zn1 O5 C45 C46 178.0(4) .
Zn1 O6 C45 O5 -7.6(10) 2_656
Zn1 O6 C45 C46 173.6(4) 2_656
O5 C45 C46 C47 30.2(8) .
O6 C45 C46 C47 -151.0(6) .
O5 C45 C46 C51 -152.3(6) .
O6 C45 C46 C51 26.5(9) .
C51 C46 C47 C48 -0.3(9) .
C45 C46 C47 C48 177.3(6) .
C46 C47 C48 C49 1.2(10) .
C47 C48 C49 C50 -1.2(10) .
C48 C49 C50 C51 0.4(9) .
C48 C49 C50 C52 -179.5(6) .
C49 C50 C51 C46 0.5(9) .
C52 C50 C51 C46 -179.6(6) .
C47 C46 C51 C50 -0.5(9) .
C45 C46 C51 C50 -178.0(6) .
Zn2 O7 C52 O8 15.2(10) 1_666
Zn2 O7 C52 C50 -171.8(4) 1_666
C51 C50 C52 O8 -5.6(10) .
C49 C50 C52 O8 174.3(7) .
C51 C50 C52 O7 -179.0(6) .
C49 C50 C52 O7 0.9(9) .
