#------------------------------------------------------------------------------
#$Date: 2021-02-22 10:49:57 +0200 (Mon, 22 Feb 2021) $
#$Revision: 262131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560522.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_1560522
loop_
_publ_author_name
'Wang, Jun'
'Bai, Chao'
'Hu, Huai-Ming'
'Yuan, Fei'
'Xue, Gang-Lin'
_publ_section_title
;
 A family of entangled coordination polymers constructed from a flexible
 V-shaped long bicarboxylic acid and auxiliary N-donor ligands:
 Luminescent sensing
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              87
_journal_page_last               97
_journal_paper_doi               10.1016/j.jssc.2017.02.015
_journal_volume                  249
_journal_year                    2017
_chemical_formula_sum            'C108 H84 N4 O28 Zn4'
_chemical_formula_weight         2147.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.956(2)
_cell_angle_beta                 94.751(2)
_cell_angle_gamma                92.754(2)
_cell_formula_units_Z            2
_cell_length_a                   14.6653(19)
_cell_length_b                   17.024(2)
_cell_length_c                   19.986(3)
_cell_measurement_reflns_used    2017
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.45
_cell_measurement_theta_min      2.18
_cell_volume                     4791.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0611
_diffrn_reflns_av_unetI/netI     0.1616
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32455
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_correction_T_min  0.8302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         21683
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1848
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0617P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                9143
_reflns_number_total             21683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mmc6.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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      'P-1   '
_cod_database_code               1560522
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.08192(5) 0.30974(4) 0.70757(4) 0.0314(2) Uani 1 1 d . . .
Zn2 Zn 0.90470(5) 0.18401(4) 0.79507(4) 0.0307(2) Uani 1 1 d . . .
Zn3 Zn 0.02019(5) 0.17318(5) 0.20220(4) 0.0365(2) Uani 1 1 d . . .
Zn4 Zn 0.01300(5) 0.34348(5) 0.28540(4) 0.0373(2) Uani 1 1 d . . .
N1 N 0.0780(4) 0.2206(3) 0.6098(3) 0.0334(13) Uani 1 1 d . . .
N2 N 0.0855(4) -0.0921(3) 0.2976(3) 0.0359(14) Uani 1 1 d . . .
N3 N 0.0728(4) 0.4002(3) 0.8009(3) 0.0323(13) Uani 1 1 d . . .
N4 N 0.0857(4) 0.7196(3) 1.1109(3) 0.0349(13) Uani 1 1 d . . .
O1 O 0.1093(4) 0.3011(3) 0.3462(3) 0.0660(16) Uani 1 1 d . . .
O2 O 0.1213(3) 0.1769(3) 0.2781(3) 0.0561(14) Uani 1 1 d . . .
O3 O 0.3970(3) 0.1714(3) 0.5385(3) 0.0535(14) Uani 1 1 d . . .
O4 O 0.6689(4) 0.1188(3) 0.4991(3) 0.0612(16) Uani 1 1 d . . .
O5 O 0.9185(4) 0.2795(3) 0.3220(3) 0.0652(17) Uani 1 1 d . . .
O6 O 0.9262(3) 0.1493(3) 0.2668(3) 0.0513(13) Uani 1 1 d . . .
O7 O -0.0866(3) 0.3478(3) 0.2103(3) 0.0569(15) Uani 1 1 d . . .
O8 O -0.0811(4) 0.2189(4) 0.1510(3) 0.0674(16) Uani 1 1 d . . .
O9 O -0.3789(3) 0.3322(3) -0.0423(3) 0.0609(15) Uani 1 1 d . . .
O10 O -0.6293(4) 0.4270(4) 0.0031(3) 0.091(2) Uani 1 1 d . . .
O11 O -0.8913(3) 0.3582(3) 0.2216(3) 0.0533(14) Uani 1 1 d . . .
O12 O -0.8903(4) 0.2354(3) 0.1551(3) 0.0679(17) Uani 1 1 d . . .
O13 O 0.0146(3) 0.4468(3) 0.3629(2) 0.0442(12) Uani 1 1 d . . .
O14 O 0.0115(3) 0.0670(3) 0.1294(2) 0.0470(13) Uani 1 1 d . . .
O15 O 0.9112(3) 0.0752(3) 0.8803(3) 0.0476(13) Uani 1 1 d . . .
O16 O 0.7987(3) 0.1236(3) 0.8252(2) 0.0415(12) Uani 1 1 d . . .
O17 O 0.5692(3) -0.0972(3) 0.9761(3) 0.0532(14) Uani 1 1 d . . .
O18 O 0.3497(3) -0.0574(3) 0.8290(3) 0.0491(14) Uani 1 1 d . . .
O19 O 0.1520(3) 0.2349(2) 0.7532(2) 0.0371(11) Uani 1 1 d . . .
O20 O 0.0441(3) 0.1900(3) 0.8090(2) 0.0409(12) Uani 1 1 d . . .
O21 O 0.9396(3) 0.3021(2) 0.6918(2) 0.0356(11) Uani 1 1 d . . .
O22 O 0.8309(3) 0.2530(2) 0.7453(2) 0.0350(11) Uani 1 1 d . . .
O23 O 0.6307(3) 0.5442(3) 0.6710(3) 0.0521(14) Uani 1 1 d . . .
O24 O 0.4139(3) 0.5896(3) 0.5248(3) 0.0559(14) Uani 1 1 d . . .
O25 O 0.0743(3) 0.4181(3) 0.6229(2) 0.0437(12) Uani 1 1 d . . .
O26 O 0.1875(3) 0.3751(3) 0.6808(2) 0.0441(12) Uani 1 1 d . . .
C1 C 0.1416(5) 0.2330(5) 0.3333(4) 0.0413(18) Uani 1 1 d . . .
C2 C 0.2092(4) 0.2164(4) 0.3871(4) 0.0388(17) Uani 1 1 d . . .
C3 C 0.2289(5) 0.2695(4) 0.4517(4) 0.0437(18) Uani 1 1 d . . .
H3 H 0.1994 0.3176 0.4632 0.052 Uiso 1 1 calc R . .
C4 C 0.2539(5) 0.1432(5) 0.3719(4) 0.051(2) Uani 1 1 d . . .
H4 H 0.2406 0.1058 0.3287 0.061 Uiso 1 1 calc R . .
C5 C 0.2911(5) 0.2525(4) 0.4991(4) 0.0450(18) Uani 1 1 d . . .
H5 H 0.3023 0.2894 0.5427 0.054 Uiso 1 1 calc R . .
C6 C 0.3175(4) 0.1264(5) 0.4208(4) 0.049(2) Uani 1 1 d . . .
H6 H 0.3463 0.0779 0.4111 0.059 Uiso 1 1 calc R . .
C7 C 0.3375(5) 0.1849(4) 0.4861(4) 0.0434(18) Uani 1 1 d . . .
C8 C 0.4425(5) 0.0951(6) 0.5228(4) 0.070(3) Uani 1 1 d . . .
H8A H 0.4770 0.0911 0.4829 0.084 Uiso 1 1 calc R . .
H8B H 0.3975 0.0489 0.5125 0.084 Uiso 1 1 calc R . .
C9 C 0.5059(5) 0.0961(5) 0.5865(4) 0.0447(19) Uani 1 1 d . . .
C10 C 0.4785(5) 0.0455(5) 0.6278(5) 0.068(3) Uani 1 1 d . . .
H10 H 0.4217 0.0161 0.6172 0.082 Uiso 1 1 calc R . .
C11 C 0.5357(7) 0.0397(6) 0.6835(5) 0.082(3) Uani 1 1 d . . .
H11 H 0.5191 0.0050 0.7102 0.099 Uiso 1 1 calc R . .
C12 C 0.6197(6) 0.0867(6) 0.7000(4) 0.082(3) Uani 1 1 d . . .
H12 H 0.6573 0.0858 0.7396 0.098 Uiso 1 1 calc R . .
C13 C 0.6462(6) 0.1340(5) 0.6581(4) 0.066(2) Uani 1 1 d . . .
H13 H 0.7019 0.1651 0.6693 0.079 Uiso 1 1 calc R . .
C14 C 0.5917(5) 0.1359(4) 0.5997(4) 0.0403(17) Uani 1 1 d . . .
C15 C 0.6282(6) 0.1804(4) 0.5508(4) 0.061(2) Uani 1 1 d . . .
H15A H 0.5791 0.2041 0.5288 0.073 Uiso 1 1 calc R . .
H15B H 0.6739 0.2235 0.5753 0.073 Uiso 1 1 calc R . .
C16 C 0.7228(5) 0.1453(5) 0.4557(4) 0.050(2) Uani 1 1 d . . .
C17 C 0.7486(5) 0.2240(4) 0.4594(4) 0.049(2) Uani 1 1 d . . .
H17 H 0.7295 0.2658 0.4942 0.059 Uiso 1 1 calc R . .
C18 C 0.7512(5) 0.0799(4) 0.4006(4) 0.0475(19) Uani 1 1 d . . .
H18 H 0.7336 0.0257 0.3974 0.057 Uiso 1 1 calc R . .
C19 C 0.8027(5) 0.2420(4) 0.4118(4) 0.0416(18) Uani 1 1 d . . .
H19 H 0.8183 0.2966 0.4152 0.050 Uiso 1 1 calc R . .
C20 C 0.8049(5) 0.1000(4) 0.3532(4) 0.0423(18) Uani 1 1 d . . .
H20 H 0.8226 0.0598 0.3164 0.051 Uiso 1 1 calc R . .
C21 C 0.8338(4) 0.1866(4) 0.3615(4) 0.0389(17) Uani 1 1 d . . .
C22 C 0.8976(5) 0.2097(5) 0.3148(4) 0.0458(19) Uani 1 1 d . . .
C23 C -0.1123(5) 0.2895(5) 0.1626(4) 0.0428(19) Uani 1 1 d . . .
C24 C -0.1868(4) 0.2967(4) 0.1088(4) 0.0396(18) Uani 1 1 d . . .
C25 C -0.2343(5) 0.3664(4) 0.1186(4) 0.0452(19) Uani 1 1 d . . .
H25 H -0.2220 0.4081 0.1594 0.054 Uiso 1 1 calc R . .
C26 C -0.2083(5) 0.2349(4) 0.0479(4) 0.0440(19) Uani 1 1 d . . .
H26 H -0.1778 0.1872 0.0417 0.053 Uiso 1 1 calc R . .
C27 C -0.3004(5) 0.3737(5) 0.0672(4) 0.052(2) Uani 1 1 d . . .
H27 H -0.3329 0.4203 0.0746 0.062 Uiso 1 1 calc R . .
C28 C -0.2745(5) 0.2422(5) -0.0043(4) 0.048(2) Uani 1 1 d . . .
H28 H -0.2885 0.2004 -0.0448 0.058 Uiso 1 1 calc R . .
C29 C -0.3191(5) 0.3151(4) 0.0065(4) 0.0423(18) Uani 1 1 d . . .
C30 C -0.4296(5) 0.2642(5) -0.0941(4) 0.064(2) Uani 1 1 d . . .
H30A H -0.4586 0.2273 -0.0713 0.076 Uiso 1 1 calc R . .
H30B H -0.3880 0.2342 -0.1249 0.076 Uiso 1 1 calc R . .
C31 C -0.5007(5) 0.2977(5) -0.1350(4) 0.052(2) Uani 1 1 d . . .
C32 C -0.5086(6) 0.2746(6) -0.2058(5) 0.077(3) Uani 1 1 d . . .
H32 H -0.4672 0.2398 -0.2284 0.093 Uiso 1 1 calc R . .
C33 C -0.5763(8) 0.3012(8) -0.2453(6) 0.102(4) Uani 1 1 d . . .
H33 H -0.5822 0.2829 -0.2936 0.122 Uiso 1 1 calc R . .
C34 C -0.6329(8) 0.3536(8) -0.2125(7) 0.098(4) Uani 1 1 d . . .
H34 H -0.6772 0.3728 -0.2391 0.117 Uiso 1 1 calc R . .
C35 C -0.6285(6) 0.3809(6) -0.1404(6) 0.084(3) Uani 1 1 d . . .
H35 H -0.6696 0.4174 -0.1196 0.101 Uiso 1 1 calc R . .
C36 C -0.5633(5) 0.3536(5) -0.1001(5) 0.057(2) Uani 1 1 d . . .
C37 C -0.5527(5) 0.3829(5) -0.0212(4) 0.068(3) Uani 1 1 d . . .
H37A H -0.5483 0.3365 -0.0017 0.081 Uiso 1 1 calc R . .
H37B H -0.4966 0.4179 -0.0058 0.081 Uiso 1 1 calc R . .
C38 C -0.6839(6) 0.3952(6) 0.0437(5) 0.063(3) Uani 1 1 d . . .
C39 C -0.7117(5) 0.4472(6) 0.1020(5) 0.075(3) Uani 1 1 d . . .
H39 H -0.6911 0.5021 0.1137 0.090 Uiso 1 1 calc R . .
C40 C -0.7159(6) 0.3176(6) 0.0266(4) 0.067(3) Uani 1 1 d . . .
H40 H -0.6997 0.2818 -0.0136 0.080 Uiso 1 1 calc R . .
C41 C -0.7701(5) 0.4194(5) 0.1440(4) 0.058(2) Uani 1 1 d U . .
H41 H -0.7875 0.4555 0.1836 0.070 Uiso 1 1 calc R . .
C42 C -0.7746(5) 0.2894(5) 0.0694(4) 0.056(2) Uani 1 1 d . . .
H42 H -0.7947 0.2344 0.0569 0.068 Uiso 1 1 calc R . .
C43 C -0.8026(4) 0.3373(4) 0.1266(4) 0.0364(16) Uani 1 1 d U . .
C44 C -0.8652(5) 0.3082(4) 0.1715(4) 0.0412(18) Uani 1 1 d . . .
C45 C 0.8269(5) 0.0804(4) 0.8642(3) 0.0359(17) Uani 1 1 d . . .
C46 C 0.7577(5) 0.0322(4) 0.8929(3) 0.0346(16) Uani 1 1 d . . .
C47 C 0.6654(5) 0.0275(4) 0.8695(4) 0.0449(19) Uani 1 1 d . . .
H47 H 0.6465 0.0554 0.8371 0.054 Uiso 1 1 calc R . .
C48 C 0.7833(5) -0.0076(4) 0.9431(3) 0.0395(17) Uani 1 1 d . . .
H48 H 0.8449 -0.0054 0.9594 0.047 Uiso 1 1 calc R . .
C49 C 0.6005(5) -0.0182(5) 0.8936(4) 0.053(2) Uani 1 1 d . . .
H49 H 0.5394 -0.0230 0.8753 0.063 Uiso 1 1 calc R . .
C50 C 0.7193(5) -0.0505(4) 0.9695(4) 0.0453(19) Uani 1 1 d . . .
H50 H 0.7376 -0.0757 1.0040 0.054 Uiso 1 1 calc R . .
C51 C 0.6265(5) -0.0560(4) 0.9439(4) 0.0425(18) Uani 1 1 d . . .
C52 C 0.4744(5) -0.1106(4) 0.9502(4) 0.0425(18) Uani 1 1 d . . .
H52A H 0.4546 -0.0622 0.9378 0.051 Uiso 1 1 calc R . .
H52B H 0.4388 -0.1189 0.9870 0.051 Uiso 1 1 calc R . .
C53 C 0.4551(5) -0.1819(4) 0.8885(4) 0.0439(19) Uani 1 1 d . . .
C54 C 0.5109(5) -0.2494(5) 0.8774(5) 0.058(2) Uani 1 1 d . . .
H54 H 0.5632 -0.2462 0.9079 0.070 Uiso 1 1 calc R . .
C55 C 0.4926(7) -0.3158(5) 0.8265(5) 0.071(3) Uani 1 1 d . . .
H55 H 0.5327 -0.3571 0.8215 0.085 Uiso 1 1 calc R . .
C56 C 0.4149(7) -0.3258(6) 0.7797(5) 0.077(3) Uani 1 1 d . . .
H56 H 0.4019 -0.3732 0.7439 0.092 Uiso 1 1 calc R . .
C57 C 0.3580(6) -0.2632(5) 0.7885(4) 0.062(2) Uani 1 1 d . . .
H57 H 0.3051 -0.2690 0.7581 0.074 Uiso 1 1 calc R . .
C58 C 0.3770(5) -0.1889(4) 0.8429(4) 0.0421(18) Uani 1 1 d . . .
C59 C 0.3099(5) -0.1237(4) 0.8512(4) 0.049(2) Uani 1 1 d . . .
H59A H 0.2525 -0.1450 0.8232 0.059 Uiso 1 1 calc R . .
H59B H 0.2975 -0.1053 0.8995 0.059 Uiso 1 1 calc R . .
C60 C 0.2920(5) 0.0019(4) 0.8240(4) 0.0414(18) Uani 1 1 d . . .
C61 C 0.2045(4) 0.0050(4) 0.8434(4) 0.0399(18) Uani 1 1 d . . .
H61 H 0.1798 -0.0354 0.8617 0.048 Uiso 1 1 calc R . .
C62 C 0.3283(5) 0.0666(5) 0.7982(4) 0.061(3) Uani 1 1 d . . .
H62 H 0.3890 0.0675 0.7880 0.073 Uiso 1 1 calc R . .
C63 C 0.1521(4) 0.0705(4) 0.8354(3) 0.0372(17) Uani 1 1 d . . .
H63 H 0.0940 0.0740 0.8508 0.045 Uiso 1 1 calc R . .
C64 C 0.2744(5) 0.1276(4) 0.7883(4) 0.046(2) Uani 1 1 d . . .
H64 H 0.2984 0.1682 0.7700 0.055 Uiso 1 1 calc R . .
C65 C 0.1846(4) 0.1288(4) 0.8055(3) 0.0320(15) Uani 1 1 d . . .
C66 C 0.1212(5) 0.1884(4) 0.7881(3) 0.0350(16) Uani 1 1 d . . .
C67 C 0.8613(5) 0.3019(4) 0.7122(3) 0.0320(16) Uani 1 1 d . . .
C68 C 0.7971(4) 0.3620(4) 0.6963(3) 0.0298(15) Uani 1 1 d . . .
C69 C 0.8273(4) 0.4186(4) 0.6625(3) 0.0362(16) Uani 1 1 d . . .
H69 H 0.8851 0.4155 0.6465 0.043 Uiso 1 1 calc R . .
C70 C 0.7083(4) 0.3657(4) 0.7167(3) 0.0383(17) Uani 1 1 d . . .
H70 H 0.6857 0.3274 0.7381 0.046 Uiso 1 1 calc R . .
C71 C 0.7742(4) 0.4785(4) 0.6523(4) 0.0406(18) Uani 1 1 d . . .
H71 H 0.7964 0.5166 0.6305 0.049 Uiso 1 1 calc R . .
C72 C 0.6542(5) 0.4252(4) 0.7055(4) 0.0457(19) Uani 1 1 d . . .
H72 H 0.5950 0.4268 0.7190 0.055 Uiso 1 1 calc R . .
C73 C 0.6868(5) 0.4828(4) 0.6743(4) 0.0415(18) Uani 1 1 d . . .
C74 C 0.6729(5) 0.6145(4) 0.6528(4) 0.048(2) Uani 1 1 d . . .
H74A H 0.6882 0.5988 0.6051 0.058 Uiso 1 1 calc R . .
H74B H 0.7287 0.6351 0.6830 0.058 Uiso 1 1 calc R . .
C75 C 0.6048(5) 0.6794(4) 0.6611(4) 0.0368(17) Uani 1 1 d . . .
C76 C 0.6236(6) 0.7471(5) 0.7161(4) 0.060(2) Uani 1 1 d . . .
H76 H 0.6757 0.7508 0.7470 0.072 Uiso 1 1 calc R . .
C77 C 0.5646(8) 0.8111(5) 0.7261(5) 0.080(3) Uani 1 1 d . . .
H77 H 0.5756 0.8572 0.7635 0.096 Uiso 1 1 calc R . .
C78 C 0.4880(7) 0.8014(6) 0.6766(6) 0.075(3) Uani 1 1 d U . .
H78 H 0.4479 0.8428 0.6820 0.090 Uiso 1 1 calc R . .
C79 C 0.4702(6) 0.7372(4) 0.6231(4) 0.057(2) Uani 1 1 d U . .
H79 H 0.4190 0.7335 0.5914 0.069 Uiso 1 1 calc R . .
C80 C 0.5286(5) 0.6763(4) 0.6155(4) 0.0386(17) Uani 1 1 d . . .
C81 C 0.5095(5) 0.6040(4) 0.5504(4) 0.048(2) Uani 1 1 d . . .
H81A H 0.5443 0.6144 0.5139 0.058 Uiso 1 1 calc R . .
H81B H 0.5307 0.5552 0.5613 0.058 Uiso 1 1 calc R . .
C82 C 0.3568(5) 0.5492(4) 0.5574(4) 0.0391(17) Uani 1 1 d . . .
C83 C 0.3852(5) 0.5118(4) 0.6082(4) 0.0460(19) Uani 1 1 d . . .
H83 H 0.4469 0.5149 0.6244 0.055 Uiso 1 1 calc R . .
C84 C 0.2649(5) 0.5436(4) 0.5341(4) 0.0441(19) Uani 1 1 d . . .
H84 H 0.2457 0.5683 0.4995 0.053 Uiso 1 1 calc R . .
C85 C 0.3195(5) 0.4691(4) 0.6352(4) 0.0416(18) Uani 1 1 d . . .
H85 H 0.3387 0.4430 0.6688 0.050 Uiso 1 1 calc R . .
C86 C 0.2025(5) 0.5025(4) 0.5610(4) 0.0415(18) Uani 1 1 d . . .
H86 H 0.1410 0.4994 0.5443 0.050 Uiso 1 1 calc R . .
C87 C 0.2279(5) 0.4647(4) 0.6132(4) 0.0357(16) Uani 1 1 d . . .
C88 C 0.1583(5) 0.4162(4) 0.6407(4) 0.0373(17) Uani 1 1 d . . .
C89 C 0.1426(5) 0.1692(4) 0.6019(3) 0.0424(18) Uani 1 1 d . . .
H89 H 0.1889 0.1742 0.6378 0.051 Uiso 1 1 calc R . .
C90 C 0.0162(5) 0.2172(4) 0.5568(3) 0.0388(17) Uani 1 1 d . . .
H90 H -0.0272 0.2558 0.5619 0.047 Uiso 1 1 calc R . .
C91 C 0.1433(5) 0.1076(4) 0.5411(4) 0.0471(19) Uani 1 1 d . . .
H91 H 0.1889 0.0710 0.5379 0.056 Uiso 1 1 calc R . .
C92 C 0.0135(5) 0.1596(4) 0.4953(3) 0.0377(17) Uani 1 1 d . . .
H92 H -0.0311 0.1599 0.4595 0.045 Uiso 1 1 calc R . .
C93 C 0.0779(5) 0.0989(4) 0.4849(3) 0.0345(16) Uani 1 1 d . . .
C94 C 0.0774(4) 0.0332(3) 0.4204(3) 0.0285(15) Uani 1 1 d . . .
C95 C 0.1150(5) -0.0365(4) 0.4234(3) 0.0438(18) Uani 1 1 d . . .
H95 H 0.1399 -0.0431 0.4657 0.053 Uiso 1 1 calc R . .
C96 C 0.0432(5) 0.0417(4) 0.3563(3) 0.0376(17) Uani 1 1 d . . .
H96 H 0.0157 0.0889 0.3532 0.045 Uiso 1 1 calc R . .
C97 C 0.1165(5) -0.1004(4) 0.3609(4) 0.0428(18) Uani 1 1 d . . .
H97 H 0.1397 -0.1494 0.3640 0.051 Uiso 1 1 calc R . .
C98 C 0.0497(5) -0.0187(4) 0.2983(3) 0.0419(18) Uani 1 1 d . . .
H98 H 0.0284 -0.0101 0.2558 0.050 Uiso 1 1 calc R . .
C99 C 0.0200(5) 0.4608(4) 0.8046(3) 0.0400(17) Uani 1 1 d . . .
H99 H -0.0175 0.4622 0.7651 0.048 Uiso 1 1 calc R . .
C100 C 0.1248(5) 0.3989(4) 0.8579(4) 0.050(2) Uani 1 1 d . . .
H100 H 0.1627 0.3563 0.8560 0.059 Uiso 1 1 calc R . .
C101 C 0.0174(5) 0.5229(4) 0.8649(4) 0.0415(18) Uani 1 1 d . . .
H101 H -0.0214 0.5645 0.8649 0.050 Uiso 1 1 calc R . .
C102 C 0.1253(5) 0.4580(4) 0.9201(4) 0.053(2) Uani 1 1 d . . .
H102 H 0.1621 0.4532 0.9588 0.064 Uiso 1 1 calc R . .
C103 C 0.0726(4) 0.5235(4) 0.9259(3) 0.0288(15) Uani 1 1 d . . .
C104 C 0.0748(4) 0.5912(4) 0.9900(3) 0.0304(15) Uani 1 1 d . . .
C105 C 0.0131(5) 0.6505(4) 0.9978(4) 0.0439(18) Uani 1 1 d . . .
H105 H -0.0331 0.6488 0.9625 0.053 Uiso 1 1 calc R . .
C106 C 0.1418(5) 0.5999(4) 1.0442(3) 0.0427(18) Uani 1 1 d . . .
H106 H 0.1866 0.5625 1.0405 0.051 Uiso 1 1 calc R . .
C107 C 0.0202(5) 0.7114(4) 1.0573(4) 0.0427(18) Uani 1 1 d . . .
H107 H -0.0230 0.7503 1.0617 0.051 Uiso 1 1 calc R . .
C108 C 0.1441(5) 0.6596(4) 1.1011(3) 0.0438(18) Uani 1 1 d . . .
H108 H 0.1889 0.6607 1.1371 0.053 Uiso 1 1 calc R . .
O1W O -0.0012(4) 0.3839(3) 0.4775(3) 0.0695(16) Uani 1 1 d . . .
O2W O 0.0184(4) 0.1173(3) 0.0119(3) 0.0777(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
O19 Zn1 O26 100.90(19) . .
O19 Zn1 O21 122.83(18) . 1_455
O26 Zn1 O21 136.09(19) . 1_455
O19 Zn1 N3 95.14(19) . .
O26 Zn1 N3 92.22(19) . .
O21 Zn1 N3 88.01(18) 1_455 .
O19 Zn1 N1 89.33(19) . .
O26 Zn1 N1 90.24(19) . .
O21 Zn1 N1 86.73(18) 1_455 .
N3 Zn1 N1 174.4(2) . .
O22 Zn2 O20 124.74(18) . 1_655
O22 Zn2 O16 98.50(18) . .
O20 Zn2 O16 136.65(19) 1_655 .
O22 Zn2 N2 93.11(19) . 2_656
O20 Zn2 N2 86.78(19) 1_655 2_656
O16 Zn2 N2 94.44(19) . 2_656
O22 Zn2 N4 89.82(19) . 2_667
O20 Zn2 N4 85.70(19) 1_655 2_667
O16 Zn2 N4 92.17(18) . 2_667
N2 Zn2 N4 172.3(2) 2_656 2_667
O14 Zn3 O2 111.2(2) . .
O14 Zn3 O8 93.2(2) . .
O2 Zn3 O8 155.5(2) . .
O14 Zn3 O6 101.1(2) . 1_455
O2 Zn3 O6 89.0(2) . 1_455
O8 Zn3 O6 88.5(2) . 1_455
O14 Zn3 O12 96.7(2) . 1_655
O2 Zn3 O12 89.2(2) . 1_655
O8 Zn3 O12 85.5(2) . 1_655
O6 Zn3 O12 161.5(2) 1_455 1_655
O14 Zn3 Zn4 167.47(14) . .
O2 Zn3 Zn4 80.43(16) . .
O8 Zn3 Zn4 75.05(17) . .
O6 Zn3 Zn4 83.27(15) 1_455 .
O12 Zn3 Zn4 78.26(16) 1_655 .
O13 Zn4 O5 95.88(19) . 1_455
O13 Zn4 O11 108.8(2) . 1_655
O5 Zn4 O11 155.0(2) 1_455 1_655
O13 Zn4 O7 108.0(2) . .
O5 Zn4 O7 86.4(2) 1_455 .
O11 Zn4 O7 89.5(2) 1_655 .
O13 Zn4 O1 88.9(2) . .
O5 Zn4 O1 86.2(2) 1_455 .
O11 Zn4 O1 90.4(2) 1_655 .
O7 Zn4 O1 162.2(2) . .
O13 Zn4 Zn3 165.20(13) . .
O5 Zn4 Zn3 75.56(14) 1_455 .
O11 Zn4 Zn3 79.48(15) 1_655 .
O7 Zn4 Zn3 83.83(15) . .
O1 Zn4 Zn3 78.62(17) . .
C89 N1 C90 119.1(6) . .
C89 N1 Zn1 117.6(5) . .
C90 N1 Zn1 123.3(4) . .
C97 N2 C98 114.8(6) . .
C97 N2 Zn2 122.2(4) . 2_656
C98 N2 Zn2 122.9(4) . 2_656
C99 N3 C100 117.6(6) . .
C99 N3 Zn1 122.6(5) . .
C100 N3 Zn1 119.7(4) . .
C108 N4 C107 113.9(6) . .
C108 N4 Zn2 122.1(5) . 2_667
C107 N4 Zn2 123.9(5) . 2_667
C1 O1 Zn4 128.1(5) . .
C1 O2 Zn3 127.4(5) . .
C7 O3 C8 116.9(6) . .
C16 O4 C15 117.5(6) . .
C22 O5 Zn4 135.6(5) . 1_655
C22 O6 Zn3 120.2(4) . 1_655
C23 O7 Zn4 122.5(5) . .
C23 O8 Zn3 132.2(6) . .
C29 O9 C30 118.2(6) . .
C38 O10 C37 117.4(6) . .
C44 O11 Zn4 129.6(5) . 1_455
C44 O12 Zn3 128.8(5) . 1_455
C45 O16 Zn2 111.6(4) . .
C51 O17 C52 118.1(6) . .
C60 O18 C59 115.0(5) . .
C66 O19 Zn1 128.0(4) . .
C66 O20 Zn2 153.4(5) . 1_455
C67 O21 Zn1 153.1(4) . 1_655
C67 O22 Zn2 127.3(4) . .
C73 O23 C74 116.0(5) . .
C82 O24 C81 118.7(6) . .
C88 O26 Zn1 111.1(4) . .
O1 C1 O2 124.7(7) . .
O1 C1 C2 117.7(7) . .
O2 C1 C2 117.6(7) . .
C3 C2 C4 118.3(7) . .
C3 C2 C1 122.3(6) . .
C4 C2 C1 119.4(7) . .
C5 C3 C2 120.5(7) . .
C6 C4 C2 120.6(8) . .
C7 C5 C3 123.2(7) . .
C4 C6 C7 118.7(7) . .
C5 C7 O3 119.0(7) . .
C5 C7 C6 118.6(7) . .
O3 C7 C6 122.2(6) . .
O3 C8 C9 106.8(7) . .
C14 C9 C10 120.1(7) . .
C14 C9 C8 122.4(7) . .
C10 C9 C8 116.9(7) . .
C11 C10 C9 119.7(8) . .
C10 C11 C12 119.3(8) . .
C13 C12 C11 120.0(8) . .
C14 C13 C12 120.7(8) . .
C13 C14 C9 119.7(7) . .
C13 C14 C15 118.9(7) . .
C9 C14 C15 121.5(7) . .
O4 C15 C14 105.2(6) . .
C17 C16 O4 126.2(7) . .
C17 C16 C18 120.0(6) . .
O4 C16 C18 113.7(6) . .
C16 C17 C19 120.1(7) . .
C20 C18 C16 118.4(6) . .
C21 C19 C17 123.9(7) . .
C18 C20 C21 119.0(7) . .
C19 C21 C20 118.4(6) . .
C19 C21 C22 121.3(7) . .
C20 C21 C22 120.3(7) . .
O5 C22 O6 124.6(7) . .
O5 C22 C21 118.8(7) . .
O6 C22 C21 116.6(7) . .
O7 C23 O8 126.4(7) . .
O7 C23 C24 119.9(7) . .
O8 C23 C24 113.7(8) . .
C25 C24 C26 118.7(7) . .
C25 C24 C23 120.1(7) . .
C26 C24 C23 121.2(7) . .
C24 C25 C27 119.5(7) . .
C24 C26 C28 121.9(7) . .
C29 C27 C25 122.0(7) . .
C26 C28 C29 117.7(8) . .
C27 C29 O9 116.7(7) . .
C27 C29 C28 120.0(7) . .
O9 C29 C28 123.2(7) . .
O9 C30 C31 108.4(6) . .
C32 C31 C36 118.9(8) . .
C32 C31 C30 120.5(8) . .
C36 C31 C30 120.6(7) . .
C31 C32 C33 122.1(10) . .
C34 C33 C32 118.4(11) . .
C33 C34 C35 122.9(12) . .
C36 C35 C34 119.6(10) . .
C35 C36 C31 117.9(9) . .
C35 C36 C37 122.4(9) . .
C31 C36 C37 119.6(7) . .
O10 C37 C36 110.5(7) . .
C40 C38 C39 118.7(8) . .
C40 C38 O10 122.8(9) . .
C39 C38 O10 118.4(8) . .
C38 C39 C41 121.3(9) . .
C38 C40 C42 120.0(8) . .
C43 C41 C39 120.0(8) . .
C43 C42 C40 123.4(8) . .
C42 C43 C41 116.6(7) . .
C42 C43 C44 123.7(7) . .
C41 C43 C44 119.7(6) . .
O12 C44 O11 123.5(7) . .
O12 C44 C43 117.5(7) . .
O11 C44 C43 119.0(6) . .
O16 C45 O15 122.6(6) . .
O16 C45 C46 119.1(6) . .
O15 C45 C46 118.2(6) . .
C48 C46 C47 117.9(6) . .
C48 C46 C45 122.0(6) . .
C47 C46 C45 120.1(6) . .
C46 C47 C49 121.3(7) . .
C50 C48 C46 121.4(6) . .
C51 C49 C47 120.1(7) . .
C48 C50 C51 119.7(7) . .
C49 C51 O17 126.1(7) . .
C49 C51 C50 119.5(6) . .
O17 C51 C50 114.3(6) . .
O17 C52 C53 113.1(6) . .
C58 C53 C54 116.9(8) . .
C58 C53 C52 121.1(7) . .
C54 C53 C52 121.7(7) . .
C55 C54 C53 123.5(9) . .
C54 C55 C56 121.6(9) . .
C57 C56 C55 117.3(9) . .
C56 C57 C58 122.5(9) . .
C53 C58 C57 118.0(7) . .
C53 C58 C59 122.1(7) . .
C57 C58 C59 119.8(7) . .
O18 C59 C58 107.8(5) . .
O18 C60 C61 125.3(6) . .
O18 C60 C62 116.3(6) . .
C61 C60 C62 118.5(6) . .
C60 C61 C63 119.3(6) . .
C64 C62 C60 120.8(6) . .
C65 C63 C61 122.0(6) . .
C62 C64 C65 120.5(6) . .
C63 C65 C64 118.7(6) . .
C63 C65 C66 119.4(6) . .
C64 C65 C66 121.7(6) . .
O20 C66 O19 124.7(6) . .
O20 C66 C65 118.6(6) . .
O19 C66 C65 116.7(6) . .
O21 C67 O22 124.6(6) . .
O21 C67 C68 118.6(6) . .
O22 C67 C68 116.8(6) . .
C69 C68 C70 118.0(6) . .
C69 C68 C67 119.5(6) . .
C70 C68 C67 122.5(6) . .
C71 C69 C68 121.4(6) . .
C72 C70 C68 120.6(6) . .
C69 C71 C73 120.1(6) . .
C70 C72 C73 120.5(6) . .
O23 C73 C72 116.1(6) . .
O23 C73 C71 124.4(6) . .
C72 C73 C71 119.4(6) . .
O23 C74 C75 108.0(5) . .
C76 C75 C80 118.5(7) . .
C76 C75 C74 117.2(7) . .
C80 C75 C74 124.2(7) . .
C75 C76 C77 120.4(9) . .
C78 C77 C76 116.4(9) . .
C79 C78 C77 123.7(9) . .
C78 C79 C80 118.2(9) . .
C79 C80 C75 122.8(7) . .
C79 C80 C81 117.4(7) . .
C75 C80 C81 119.7(6) . .
O24 C81 C80 112.9(6) . .
O24 C82 C83 124.8(7) . .
O24 C82 C84 115.6(6) . .
C83 C82 C84 119.5(6) . .
C82 C83 C85 119.0(6) . .
C86 C84 C82 120.6(7) . .
C87 C85 C83 121.8(7) . .
C84 C86 C87 121.8(7) . .
C85 C87 C86 117.2(6) . .
C85 C87 C88 121.3(6) . .
C86 C87 C88 121.3(6) . .
O26 C88 O25 122.7(6) . .
O26 C88 C87 117.9(6) . .
O25 C88 C87 119.5(6) . .
N1 C89 C91 121.4(7) . .
N1 C90 C92 122.8(6) . .
C89 C91 C93 121.8(7) . .
C90 C92 C93 120.9(7) . .
C91 C93 C92 113.8(6) . .
C91 C93 C94 122.3(6) . .
C92 C93 C94 123.9(6) . .
C95 C94 C96 118.6(6) . .
C95 C94 C93 119.0(6) . .
C96 C94 C93 122.3(6) . .
C94 C95 C97 119.6(6) . .
C98 C96 C94 119.8(6) . .
N2 C97 C95 122.4(6) . .
C96 C98 N2 124.6(6) . .
N3 C99 C101 122.8(7) . .
N3 C100 C102 123.0(7) . .
C99 C101 C103 120.8(6) . .
C103 C102 C100 121.4(7) . .
C102 C103 C101 114.3(6) . .
C102 C103 C104 123.7(6) . .
C101 C103 C104 121.9(6) . .
C106 C104 C105 116.2(6) . .
C106 C104 C103 121.2(6) . .
C105 C104 C103 122.6(6) . .
C107 C105 C104 119.4(7) . .
C108 C106 C104 121.5(7) . .
N4 C107 C105 124.5(6) . .
C106 C108 N4 124.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O19 2.020(4) .
Zn1 O26 2.049(4) .
Zn1 O21 2.077(4) 1_455
Zn1 N3 2.110(5) .
Zn1 N1 2.136(5) .
Zn2 O22 2.021(4) .
Zn2 O20 2.034(4) 1_655
Zn2 O16 2.039(4) .
Zn2 N2 2.115(5) 2_656
Zn2 N4 2.141(5) 2_667
Zn3 O14 1.997(4) .
Zn3 O2 2.017(5) .
Zn3 O8 2.032(5) .
Zn3 O6 2.060(5) 1_455
Zn3 O12 2.078(5) 1_655
Zn3 Zn4 2.9581(11) .
Zn4 O13 2.019(4) .
Zn4 O5 2.019(5) 1_455
Zn4 O11 2.022(4) 1_655
Zn4 O7 2.024(5) .
Zn4 O1 2.063(5) .
N1 C89 1.313(8) .
N1 C90 1.324(8) .
N2 C97 1.353(8) .
N2 C98 1.377(8) .
N2 Zn2 2.115(5) 2_656
N3 C99 1.310(8) .
N3 C100 1.322(8) .
N4 C108 1.350(8) .
N4 C107 1.353(8) .
N4 Zn2 2.141(5) 2_667
O1 C1 1.247(8) .
O2 C1 1.262(8) .
O3 C7 1.379(8) .
O3 C8 1.462(9) .
O4 C16 1.365(8) .
O4 C15 1.457(8) .
O5 C22 1.182(8) .
O5 Zn4 2.019(5) 1_655
O6 C22 1.324(9) .
O6 Zn3 2.060(5) 1_655
O7 C23 1.206(9) .
O8 C23 1.278(8) .
O9 C29 1.355(8) .
O9 C30 1.462(9) .
O10 C38 1.374(9) .
O10 C37 1.431(9) .
O11 C44 1.237(8) .
O11 Zn4 2.022(4) 1_455
O12 C44 1.227(8) .
O12 Zn3 2.078(5) 1_455
O15 C45 1.264(8) .
O16 C45 1.262(8) .
O17 C51 1.370(7) .
O17 C52 1.429(8) .
O18 C60 1.365(7) .
O18 C59 1.432(7) .
O19 C66 1.273(7) .
O20 C66 1.237(7) .
O20 Zn2 2.034(4) 1_455
O21 C67 1.250(7) .
O21 Zn1 2.077(4) 1_655
O22 C67 1.276(7) .
O23 C73 1.372(7) .
O23 C74 1.462(7) .
O24 C82 1.366(7) .
O24 C81 1.440(8) .
O25 C88 1.259(8) .
O26 C88 1.257(8) .
C1 C2 1.491(9) .
C2 C3 1.371(9) .
C2 C4 1.411(9) .
C3 C5 1.355(9) .
C4 C6 1.387(9) .
C5 C7 1.343(9) .
C6 C7 1.421(10) .
C8 C9 1.509(10) .
C9 C14 1.373(9) .
C9 C10 1.404(10) .
C10 C11 1.364(12) .
C11 C12 1.403(12) .
C12 C13 1.370(11) .
C13 C14 1.366(10) .
C14 C15 1.499(9) .
C16 C17 1.356(9) .
C16 C18 1.455(10) .
C17 C19 1.370(9) .
C18 C20 1.379(9) .
C19 C21 1.318(9) .
C20 C21 1.476(9) .
C21 C22 1.483(9) .
C23 C24 1.499(10) .
C24 C25 1.384(9) .
C24 C26 1.389(10) .
C25 C27 1.387(10) .
C26 C28 1.401(9) .
C27 C29 1.355(10) .
C28 C29 1.406(9) .
C30 C31 1.496(10) .
C31 C32 1.361(11) .
C31 C36 1.443(11) .
C32 C33 1.382(13) .
C33 C34 1.331(15) .
C34 C35 1.391(14) .
C35 C36 1.374(11) .
C36 C37 1.517(11) .
C38 C40 1.329(11) .
C38 C39 1.374(12) .
C39 C41 1.396(10) .
C40 C42 1.413(10) .
C41 C43 1.399(10) .
C42 C43 1.331(9) .
C43 C44 1.488(9) .
C45 C46 1.515(9) .
C46 C48 1.386(9) .
C46 C47 1.386(9) .
C47 C49 1.393(9) .
C48 C50 1.381(9) .
C49 C51 1.366(9) .
C50 C51 1.404(10) .
C52 C53 1.487(9) .
C53 C58 1.385(10) .
C53 C54 1.424(9) .
C54 C55 1.311(11) .
C55 C56 1.386(13) .
C56 C57 1.370(11) .
C57 C58 1.437(10) .
C58 C59 1.505(9) .
C60 C61 1.371(8) .
C60 C62 1.429(9) .
C61 C63 1.420(8) .
C62 C64 1.380(9) .
C63 C65 1.369(8) .
C64 C65 1.388(8) .
C65 C66 1.494(9) .
C67 C68 1.499(8) .
C68 C69 1.387(8) .
C68 C70 1.396(8) .
C69 C71 1.357(8) .
C70 C72 1.367(8) .
C71 C73 1.388(9) .
C72 C73 1.378(9) .
C74 C75 1.510(9) .
C75 C76 1.371(9) .
C75 C80 1.373(9) .
C76 C77 1.409(11) .
C77 C78 1.408(13) .
C78 C79 1.314(12) .
C79 C80 1.363(9) .
C80 C81 1.540(9) .
C82 C83 1.376(9) .
C82 C84 1.380(9) .
C83 C85 1.403(9) .
C84 C86 1.354(9) .
C85 C87 1.372(9) .
C86 C87 1.394(9) .
C87 C88 1.507(9) .
C89 C91 1.386(9) .
C90 C92 1.356(8) .
C91 C93 1.389(9) .
C92 C93 1.420(8) .
C93 C94 1.472(8) .
C94 C95 1.345(8) .
C94 C96 1.382(9) .
C95 C97 1.431(9) .
C96 C98 1.349(8) .
C99 C101 1.388(9) .
C100 C102 1.381(9) .
C101 C103 1.404(9) .
C102 C103 1.374(9) .
C103 C104 1.482(8) .
C104 C106 1.374(9) .
C104 C105 1.376(8) .
C105 C107 1.354(9) .
C106 C108 1.312(8) .
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
O14 Zn3 Zn4 O13 163.5(8) . . . .
O2 Zn3 Zn4 O13 -38.0(5) . . . .
O8 Zn3 Zn4 O13 142.3(5) . . . .
O6 Zn3 Zn4 O13 52.1(5) 1_455 . . .
O12 Zn3 Zn4 O13 -129.2(5) 1_655 . . .
O14 Zn3 Zn4 O5 107.6(6) . . . 1_455
O2 Zn3 Zn4 O5 -93.9(2) . . . 1_455
O8 Zn3 Zn4 O5 86.4(2) . . . 1_455
O6 Zn3 Zn4 O5 -3.9(2) 1_455 . . 1_455
O12 Zn3 Zn4 O5 174.9(3) 1_655 . . 1_455
O14 Zn3 Zn4 O11 -70.9(6) . . . 1_655
O2 Zn3 Zn4 O11 87.6(2) . . . 1_655
O8 Zn3 Zn4 O11 -92.1(2) . . . 1_655
O6 Zn3 Zn4 O11 177.7(2) 1_455 . . 1_655
O12 Zn3 Zn4 O11 -3.6(2) 1_655 . . 1_655
O14 Zn3 Zn4 O7 19.7(6) . . . .
O2 Zn3 Zn4 O7 178.2(2) . . . .
O8 Zn3 Zn4 O7 -1.4(2) . . . .
O6 Zn3 Zn4 O7 -91.7(2) 1_455 . . .
O12 Zn3 Zn4 O7 87.0(2) 1_655 . . .
O14 Zn3 Zn4 O1 -163.4(6) . . . .
O2 Zn3 Zn4 O1 -4.9(2) . . . .
O8 Zn3 Zn4 O1 175.4(2) . . . .
O6 Zn3 Zn4 O1 85.1(2) 1_455 . . .
O12 Zn3 Zn4 O1 -96.1(2) 1_655 . . .
O19 Zn1 N1 C89 -25.1(5) . . . .
O26 Zn1 N1 C89 75.8(5) . . . .
O21 Zn1 N1 C89 -148.0(5) 1_455 . . .
N3 Zn1 N1 C89 -168.2(18) . . . .
O19 Zn1 N1 C90 157.7(5) . . . .
O26 Zn1 N1 C90 -101.4(5) . . . .
O21 Zn1 N1 C90 34.7(5) 1_455 . . .
N3 Zn1 N1 C90 15(2) . . . .
O19 Zn1 N3 C99 -169.0(5) . . . .
O26 Zn1 N3 C99 89.9(5) . . . .
O21 Zn1 N3 C99 -46.2(5) 1_455 . . .
N1 Zn1 N3 C99 -26(2) . . . .
O19 Zn1 N3 C100 14.1(5) . . . .
O26 Zn1 N3 C100 -87.1(5) . . . .
O21 Zn1 N3 C100 136.8(5) 1_455 . . .
N1 Zn1 N3 C100 156.9(18) . . . .
O13 Zn4 O1 C1 175.8(6) . . . .
O5 Zn4 O1 C1 79.8(6) 1_455 . . .
O11 Zn4 O1 C1 -75.4(6) 1_655 . . .
O7 Zn4 O1 C1 14.1(11) . . . .
Zn3 Zn4 O1 C1 3.8(6) . . . .
O14 Zn3 O2 C1 -175.9(5) . . . .
O8 Zn3 O2 C1 9.8(9) . . . .
O6 Zn3 O2 C1 -74.3(6) 1_455 . . .
O12 Zn3 O2 C1 87.3(6) 1_655 . . .
Zn4 Zn3 O2 C1 9.0(5) . . . .
O13 Zn4 O7 C23 -168.9(5) . . . .
O5 Zn4 O7 C23 -73.8(6) 1_455 . . .
O11 Zn4 O7 C23 81.5(6) 1_655 . . .
O1 Zn4 O7 C23 -8.1(11) . . . .
Zn3 Zn4 O7 C23 2.0(6) . . . .
O14 Zn3 O8 C23 -173.8(6) . . . .
O2 Zn3 O8 C23 0.9(9) . . . .
O6 Zn3 O8 C23 85.1(6) 1_455 . . .
O12 Zn3 O8 C23 -77.3(6) 1_655 . . .
Zn4 Zn3 O8 C23 1.7(6) . . . .
O22 Zn2 O16 C45 -173.7(4) . . . .
O20 Zn2 O16 C45 2.4(5) 1_655 . . .
N2 Zn2 O16 C45 92.4(4) 2_656 . . .
N4 Zn2 O16 C45 -83.6(4) 2_667 . . .
O26 Zn1 O19 C66 169.5(5) . . . .
O21 Zn1 O19 C66 -14.7(6) 1_455 . . .
N3 Zn1 O19 C66 76.2(5) . . . .
N1 Zn1 O19 C66 -100.4(5) . . . .
O20 Zn2 O22 C67 6.6(5) 1_655 . . .
O16 Zn2 O22 C67 -176.6(5) . . . .
N2 Zn2 O22 C67 -81.7(5) 2_656 . . .
N4 Zn2 O22 C67 91.2(5) 2_667 . . .
O19 Zn1 O26 C88 168.6(4) . . . .
O21 Zn1 O26 C88 -6.3(6) 1_455 . . .
N3 Zn1 O26 C88 -95.8(5) . . . .
N1 Zn1 O26 C88 79.2(5) . . . .
Zn4 O1 C1 O2 1.4(10) . . . .
Zn4 O1 C1 C2 -178.5(4) . . . .
Zn3 O2 C1 O1 -9.6(10) . . . .
Zn3 O2 C1 C2 170.3(4) . . . .
O1 C1 C2 C3 6.9(10) . . . .
O2 C1 C2 C3 -173.0(6) . . . .
O1 C1 C2 C4 -174.0(6) . . . .
O2 C1 C2 C4 6.1(9) . . . .
C4 C2 C3 C5 1.3(10) . . . .
C1 C2 C3 C5 -179.7(6) . . . .
C3 C2 C4 C6 -1.3(10) . . . .
C1 C2 C4 C6 179.6(6) . . . .
C2 C3 C5 C7 1.0(11) . . . .
C2 C4 C6 C7 -0.9(10) . . . .
C3 C5 C7 O3 -177.6(6) . . . .
C3 C5 C7 C6 -3.2(11) . . . .
C8 O3 C7 C5 177.0(6) . . . .
C8 O3 C7 C6 2.8(10) . . . .
C4 C6 C7 C5 3.0(10) . . . .
C4 C6 C7 O3 177.3(6) . . . .
C7 O3 C8 C9 177.9(6) . . . .
O3 C8 C9 C14 -82.3(8) . . . .
O3 C8 C9 C10 105.9(8) . . . .
C14 C9 C10 C11 3.7(13) . . . .
C8 C9 C10 C11 175.7(8) . . . .
C9 C10 C11 C12 2.2(14) . . . .
C10 C11 C12 C13 -4.0(15) . . . .
C11 C12 C13 C14 -0.1(14) . . . .
C12 C13 C14 C9 6.1(13) . . . .
C12 C13 C14 C15 -172.8(8) . . . .
C10 C9 C14 C13 -7.9(11) . . . .
C8 C9 C14 C13 -179.4(8) . . . .
C10 C9 C14 C15 170.9(7) . . . .
C8 C9 C14 C15 -0.6(11) . . . .
C16 O4 C15 C14 -167.7(6) . . . .
C13 C14 C15 O4 92.8(9) . . . .
C9 C14 C15 O4 -86.0(9) . . . .
C15 O4 C16 C17 5.7(12) . . . .
C15 O4 C16 C18 -172.8(7) . . . .
O4 C16 C17 C19 -179.5(7) . . . .
C18 C16 C17 C19 -1.1(12) . . . .
C17 C16 C18 C20 0.5(11) . . . .
O4 C16 C18 C20 179.1(7) . . . .
C16 C17 C19 C21 -1.1(13) . . . .
C16 C18 C20 C21 2.0(10) . . . .
C17 C19 C21 C20 3.6(11) . . . .
C17 C19 C21 C22 -175.5(7) . . . .
C18 C20 C21 C19 -4.0(10) . . . .
C18 C20 C21 C22 175.1(7) . . . .
Zn4 O5 C22 O6 -12.2(13) 1_655 . . .
Zn4 O5 C22 C21 168.9(5) 1_655 . . .
Zn3 O6 C22 O5 4.3(11) 1_655 . . .
Zn3 O6 C22 C21 -176.8(4) 1_655 . . .
C19 C21 C22 O5 -2.2(11) . . . .
C20 C21 C22 O5 178.8(7) . . . .
C19 C21 C22 O6 178.8(7) . . . .
C20 C21 C22 O6 -0.2(10) . . . .
Zn4 O7 C23 O8 -1.6(10) . . . .
Zn4 O7 C23 C24 179.7(4) . . . .
Zn3 O8 C23 O7 -0.8(11) . . . .
Zn3 O8 C23 C24 178.1(4) . . . .
O7 C23 C24 C25 -8.5(10) . . . .
O8 C23 C24 C25 172.6(6) . . . .
O7 C23 C24 C26 170.2(6) . . . .
O8 C23 C24 C26 -8.8(9) . . . .
C26 C24 C25 C27 -1.3(10) . . . .
C23 C24 C25 C27 177.3(6) . . . .
C25 C24 C26 C28 1.8(10) . . . .
C23 C24 C26 C28 -176.8(6) . . . .
C24 C25 C27 C29 -1.3(11) . . . .
C24 C26 C28 C29 0.2(10) . . . .
C25 C27 C29 O9 -174.1(6) . . . .
C25 C27 C29 C28 3.5(11) . . . .
C30 O9 C29 C27 -155.3(7) . . . .
C30 O9 C29 C28 27.2(10) . . . .
C26 C28 C29 C27 -2.9(10) . . . .
C26 C28 C29 O9 174.5(6) . . . .
C29 O9 C30 C31 171.5(6) . . . .
O9 C30 C31 C32 129.9(8) . . . .
O9 C30 C31 C36 -51.5(9) . . . .
C36 C31 C32 C33 -1.8(13) . . . .
C30 C31 C32 C33 176.8(8) . . . .
C31 C32 C33 C34 2.7(16) . . . .
C32 C33 C34 C35 -1.9(18) . . . .
C33 C34 C35 C36 0.3(16) . . . .
C34 C35 C36 C31 0.6(12) . . . .
C34 C35 C36 C37 178.0(8) . . . .
C32 C31 C36 C35 0.1(11) . . . .
C30 C31 C36 C35 -178.5(7) . . . .
C32 C31 C36 C37 -177.3(7) . . . .
C30 C31 C36 C37 4.1(11) . . . .
C38 O10 C37 C36 116.8(8) . . . .
C35 C36 C37 O10 11.8(11) . . . .
C31 C36 C37 O10 -170.9(7) . . . .
C37 O10 C38 C40 -48.5(13) . . . .
C37 O10 C38 C39 136.3(9) . . . .
C40 C38 C39 C41 2.0(14) . . . .
O10 C38 C39 C41 177.4(7) . . . .
C39 C38 C40 C42 -2.3(13) . . . .
O10 C38 C40 C42 -177.6(8) . . . .
C38 C39 C41 C43 -0.9(12) . . . .
C38 C40 C42 C43 1.8(13) . . . .
C40 C42 C43 C41 -0.6(12) . . . .
C40 C42 C43 C44 179.3(7) . . . .
C39 C41 C43 C42 0.2(11) . . . .
C39 C41 C43 C44 -179.7(7) . . . .
Zn3 O12 C44 O11 0.0(12) 1_455 . . .
Zn3 O12 C44 C43 -177.8(5) 1_455 . . .
Zn4 O11 C44 O12 -6.2(12) 1_455 . . .
Zn4 O11 C44 C43 171.6(4) 1_455 . . .
C42 C43 C44 O12 1.8(11) . . . .
C41 C43 C44 O12 -178.4(7) . . . .
C42 C43 C44 O11 -176.2(7) . . . .
C41 C43 C44 O11 3.7(10) . . . .
Zn2 O16 C45 O15 -1.4(8) . . . .
Zn2 O16 C45 C46 178.9(4) . . . .
O16 C45 C46 C48 -171.2(6) . . . .
O15 C45 C46 C48 9.1(9) . . . .
O16 C45 C46 C47 8.2(9) . . . .
O15 C45 C46 C47 -171.5(6) . . . .
C48 C46 C47 C49 -2.3(10) . . . .
C45 C46 C47 C49 178.2(6) . . . .
C47 C46 C48 C50 -0.2(10) . . . .
C45 C46 C48 C50 179.2(6) . . . .
C46 C47 C49 C51 3.5(11) . . . .
C46 C48 C50 C51 1.7(10) . . . .
C47 C49 C51 O17 174.5(7) . . . .
C47 C49 C51 C50 -2.0(11) . . . .
C52 O17 C51 C49 7.5(11) . . . .
C52 O17 C51 C50 -175.8(6) . . . .
C48 C50 C51 C49 -0.5(11) . . . .
C48 C50 C51 O17 -177.4(6) . . . .
C51 O17 C52 C53 82.0(7) . . . .
O17 C52 C53 C58 -158.1(6) . . . .
O17 C52 C53 C54 28.0(9) . . . .
C58 C53 C54 C55 0.9(11) . . . .
C52 C53 C54 C55 175.1(7) . . . .
C53 C54 C55 C56 -1.4(13) . . . .
C54 C55 C56 C57 0.5(13) . . . .
C55 C56 C57 C58 0.8(12) . . . .
C54 C53 C58 C57 0.4(9) . . . .
C52 C53 C58 C57 -173.8(6) . . . .
C54 C53 C58 C59 176.8(6) . . . .
C52 C53 C58 C59 2.6(10) . . . .
C56 C57 C58 C53 -1.2(11) . . . .
C56 C57 C58 C59 -177.7(7) . . . .
C60 O18 C59 C58 171.1(6) . . . .
C53 C58 C59 O18 75.5(8) . . . .
C57 C58 C59 O18 -108.2(7) . . . .
C59 O18 C60 C61 5.3(10) . . . .
C59 O18 C60 C62 -176.6(7) . . . .
O18 C60 C61 C63 179.9(7) . . . .
C62 C60 C61 C63 1.9(11) . . . .
O18 C60 C62 C64 177.2(7) . . . .
C61 C60 C62 C64 -4.6(12) . . . .
C60 C61 C63 C65 3.3(11) . . . .
C60 C62 C64 C65 2.2(12) . . . .
C61 C63 C65 C64 -5.7(10) . . . .
C61 C63 C65 C66 170.3(6) . . . .
C62 C64 C65 C63 2.9(11) . . . .
C62 C64 C65 C66 -173.0(7) . . . .
Zn2 O20 C66 O19 56.9(13) 1_455 . . .
Zn2 O20 C66 C65 -124.1(9) 1_455 . . .
Zn1 O19 C66 O20 -11.3(9) . . . .
Zn1 O19 C66 C65 169.7(4) . . . .
C63 C65 C66 O20 8.9(9) . . . .
C64 C65 C66 O20 -175.2(6) . . . .
C63 C65 C66 O19 -172.0(6) . . . .
C64 C65 C66 O19 3.9(9) . . . .
Zn1 O21 C67 O22 -56.9(12) 1_655 . . .
Zn1 O21 C67 C68 124.0(8) 1_655 . . .
Zn2 O22 C67 O21 16.8(9) . . . .
Zn2 O22 C67 C68 -164.1(4) . . . .
O21 C67 C68 C69 -3.0(9) . . . .
O22 C67 C68 C69 177.8(6) . . . .
O21 C67 C68 C70 179.6(6) . . . .
O22 C67 C68 C70 0.4(9) . . . .
C70 C68 C69 C71 3.1(10) . . . .
C67 C68 C69 C71 -174.4(6) . . . .
C69 C68 C70 C72 -2.1(10) . . . .
C67 C68 C70 C72 175.4(6) . . . .
C68 C69 C71 C73 -1.6(11) . . . .
C68 C70 C72 C73 -0.5(11) . . . .
C74 O23 C73 C72 166.7(6) . . . .
C74 O23 C73 C71 -9.4(10) . . . .
C70 C72 C73 O23 -174.2(7) . . . .
C70 C72 C73 C71 2.0(11) . . . .
C69 C71 C73 O23 174.9(7) . . . .
C69 C71 C73 C72 -1.0(11) . . . .
C73 O23 C74 C75 -172.7(6) . . . .
O23 C74 C75 C76 108.4(7) . . . .
O23 C74 C75 C80 -74.9(8) . . . .
C80 C75 C76 C77 1.4(11) . . . .
C74 C75 C76 C77 178.2(6) . . . .
C75 C76 C77 C78 -0.9(11) . . . .
C76 C77 C78 C79 -0.1(13) . . . .
C77 C78 C79 C80 0.5(13) . . . .
C78 C79 C80 C75 0.0(11) . . . .
C78 C79 C80 C81 -176.6(7) . . . .
C76 C75 C80 C79 -0.9(11) . . . .
C74 C75 C80 C79 -177.5(6) . . . .
C76 C75 C80 C81 175.6(6) . . . .
C74 C75 C80 C81 -1.1(10) . . . .
C82 O24 C81 C80 -79.2(8) . . . .
C79 C80 C81 O24 -28.5(9) . . . .
C75 C80 C81 O24 154.8(6) . . . .
C81 O24 C82 C83 -8.3(10) . . . .
C81 O24 C82 C84 174.7(6) . . . .
O24 C82 C83 C85 -177.1(6) . . . .
C84 C82 C83 C85 -0.2(10) . . . .
O24 C82 C84 C86 177.8(6) . . . .
C83 C82 C84 C86 0.6(11) . . . .
C82 C83 C85 C87 -1.2(10) . . . .
C82 C84 C86 C87 0.3(11) . . . .
C83 C85 C87 C86 2.0(10) . . . .
C83 C85 C87 C88 177.9(6) . . . .
C84 C86 C87 C85 -1.6(10) . . . .
C84 C86 C87 C88 -177.4(6) . . . .
Zn1 O26 C88 O25 2.8(8) . . . .
Zn1 O26 C88 C87 -177.0(4) . . . .
C85 C87 C88 O26 -4.9(9) . . . .
C86 C87 C88 O26 170.8(6) . . . .
C85 C87 C88 O25 175.2(6) . . . .
C86 C87 C88 O25 -9.1(9) . . . .
C90 N1 C89 C91 -5.0(10) . . . .
Zn1 N1 C89 C91 177.6(5) . . . .
C89 N1 C90 C92 3.8(10) . . . .
Zn1 N1 C90 C92 -179.0(5) . . . .
N1 C89 C91 C93 2.3(11) . . . .
N1 C90 C92 C93 0.3(10) . . . .
C89 C91 C93 C92 1.6(10) . . . .
C89 C91 C93 C94 -179.3(6) . . . .
C90 C92 C93 C91 -2.9(9) . . . .
C90 C92 C93 C94 178.1(6) . . . .
C91 C93 C94 C95 26.1(9) . . . .
C92 C93 C94 C95 -154.9(6) . . . .
C91 C93 C94 C96 -151.1(7) . . . .
C92 C93 C94 C96 27.9(9) . . . .
C96 C94 C95 C97 -1.6(10) . . . .
C93 C94 C95 C97 -178.9(6) . . . .
C95 C94 C96 C98 -1.3(10) . . . .
C93 C94 C96 C98 175.9(6) . . . .
C98 N2 C97 C95 -2.1(9) . . . .
Zn2 N2 C97 C95 176.2(5) 2_656 . . .
C94 C95 C97 N2 3.4(10) . . . .
C94 C96 C98 N2 2.8(10) . . . .
C97 N2 C98 C96 -1.0(10) . . . .
Zn2 N2 C98 C96 -179.3(5) 2_656 . . .
C100 N3 C99 C101 0.6(10) . . . .
Zn1 N3 C99 C101 -176.4(5) . . . .
C99 N3 C100 C102 0.1(10) . . . .
Zn1 N3 C100 C102 177.2(6) . . . .
N3 C99 C101 C103 0.1(10) . . . .
N3 C100 C102 C103 -1.7(12) . . . .
C100 C102 C103 C101 2.2(10) . . . .
C100 C102 C103 C104 -176.1(6) . . . .
C99 C101 C103 C102 -1.5(9) . . . .
C99 C101 C103 C104 176.8(6) . . . .
C102 C103 C104 C106 11.6(10) . . . .
C101 C103 C104 C106 -166.5(6) . . . .
C102 C103 C104 C105 -171.2(6) . . . .
C101 C103 C104 C105 10.7(9) . . . .
C106 C104 C105 C107 -1.5(10) . . . .
C103 C104 C105 C107 -178.8(6) . . . .
C105 C104 C106 C108 2.7(10) . . . .
C103 C104 C106 C108 -180.0(6) . . . .
C108 N4 C107 C105 -1.6(10) . . . .
Zn2 N4 C107 C105 -179.6(5) 2_667 . . .
C104 C105 C107 N4 1.1(11) . . . .
C104 C106 C108 N4 -3.6(12) . . . .
C107 N4 C108 C106 2.9(10) . . . .
Zn2 N4 C108 C106 -179.1(6) 2_667 . . .
