#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/83/4508344.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_4508344
loop_
_publ_author_name
'Hu, Zhichao'
'Pramanik, Sanhita'
'Tan, Kui'
'Zheng, Chong'
'Liu, Wei'
'Zhang, Xiao'
'Chabal, Yves J.'
'Li, Jing'
_publ_section_title
;
 Selective, Sensitive, and Reversible Detection of Vapor-Phase High
 Explosives via Two-Dimensional Mapping: A New Strategy for MOF-Based
 Sensors
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4204
_journal_paper_doi               10.1021/cg4012185
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety
'(C36 H24 N2 O8 Zn2), 2.5(C3 H7 O1 N1), 0.75(H2 O1)'
_chemical_formula_sum            'C43.5 H43 N4.5 O11.25 Zn2'
_chemical_formula_weight         939.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 93.623(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2783(14)
_cell_length_b                   19.6504(14)
_cell_length_c                   16.1383(13)
_cell_measurement_reflns_used    7282
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     5468.4(7)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36375
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1942
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         8565
_refine_ls_number_restraints     572
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0731
_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)+(0.1200P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2345
_reflns_number_gt                6452
_reflns_number_total             8565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4012185_si_002.cif
_cod_data_source_block           sp5-50d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C43.50 H43 N4.50 O11.25 Zn2'
_cod_database_code               4508344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.17920(3) 0.5000 0.87164(3) 0.01695(15) Uani 1 2 d S . .
Zn2 Zn 0.14390(3) 0.5000 0.69080(3) 0.01674(15) Uani 1 2 d S . .
O1 O 0.2558(2) 0.42789(17) 0.84218(19) 0.0403(7) Uani 1 1 d . . .
O2 O 0.2276(2) 0.4280(2) 0.7068(2) 0.0562(11) Uani 1 1 d . . .
O3 O 0.5943(2) 0.07156(18) 0.85487(19) 0.0427(8) Uani 1 1 d . . .
O4 O 0.5668(2) 0.07213(19) 0.7194(2) 0.0523(10) Uani 1 1 d . . .
C1 C 0.2631(2) 0.4059(2) 0.7712(2) 0.0279(7) Uani 1 1 d . . .
C2 C 0.3178(2) 0.3481(2) 0.7609(2) 0.0328(9) Uani 1 1 d . . .
C3 C 0.3576(2) 0.3207(2) 0.8286(2) 0.0304(8) Uani 1 1 d . . .
H3 H 0.3516 0.3398 0.8819 0.036 Uiso 1 1 calc R . .
C4 C 0.4076(2) 0.2646(2) 0.8209(2) 0.0294(8) Uani 1 1 d . . .
C5 C 0.4490(3) 0.2347(3) 0.8897(3) 0.0426(12) Uani 1 1 d . . .
H5 H 0.4437 0.2529 0.9436 0.051 Uiso 1 1 calc R . .
C6 C 0.4965(3) 0.1803(2) 0.8803(3) 0.0401(11) Uani 1 1 d . . .
H6 H 0.5237 0.1608 0.9275 0.048 Uiso 1 1 calc R . .
C7 C 0.5055(2) 0.1528(2) 0.8007(2) 0.0286(7) Uani 1 1 d . . .
C8 C 0.5600(2) 0.09401(19) 0.7908(2) 0.0263(7) Uani 1 1 d . . .
C9 C 0.4668(3) 0.1807(3) 0.7331(3) 0.0450(12) Uani 1 1 d . . .
H9 H 0.4735 0.1621 0.6797 0.054 Uiso 1 1 calc R . .
C10 C 0.4166(3) 0.2370(3) 0.7412(3) 0.0433(12) Uani 1 1 d . . .
C11 C 0.3758(4) 0.2671(4) 0.6720(3) 0.077(2) Uani 1 1 d . . .
H11 H 0.3819 0.2497 0.6179 0.092 Uiso 1 1 calc R . .
C12 C 0.3275(4) 0.3211(3) 0.6823(3) 0.068(2) Uani 1 1 d . . .
H12 H 0.3001 0.3406 0.6352 0.082 Uiso 1 1 calc R . .
N1A N 0.1329(7) 0.5000 0.5659(4) 0.0284(10) Uani 0.50 2 d SPGDU . 1
C13A C 0.1479(6) 0.44079(15) 0.5226(5) 0.029(3) Uiso 0.25 1 d PGDU . 1
H13A H 0.1605 0.4000 0.5520 0.035 Uiso 0.25 1 calc PR . 1
C14A C 0.1445(6) 0.4413(4) 0.4363(5) 0.032(3) Uiso 0.25 1 d PGDU . 1
H14A H 0.1550 0.4008 0.4069 0.039 Uiso 0.25 1 calc PR . 1
C15A C 0.1261(7) 0.5001(5) 0.3933(4) 0.0473(16) Uani 0.50 2 d SPGDU . 1
C16A C 0.1111(7) 0.5602(4) 0.4366(5) 0.055(4) Uiso 0.25 1 d PGDU . 1
H16A H 0.0987 0.6010 0.4070 0.065 Uiso 0.25 1 calc PR . 1
C17A C 0.1145(7) 0.55973(16) 0.5228(5) 0.041(4) Uiso 0.25 1 d PGDU . 1
H17A H 0.1042 0.6002 0.5524 0.049 Uiso 0.25 1 calc PR . 1
C18A C 0.1230(12) 0.5000 0.3021(6) 0.060(2) Uani 0.50 2 d SPDU . 1
H18A H 0.0914 0.4597 0.2852 0.072 Uiso 0.25 1 calc PR . 1
H18B H 0.0913 0.5402 0.2850 0.072 Uiso 0.25 1 calc PR . 1
N1B N 0.1382(6) 0.5000 0.5660(5) 0.0284(10) Uani 0.50 2 d SPGDU . 2
C13B C 0.0713(5) 0.4808(4) 0.5195(6) 0.037(3) Uiso 0.25 1 d PGDU . 2
H13B H 0.0264 0.4676 0.5466 0.045 Uiso 0.25 1 calc PR . 2
C14B C 0.0701(5) 0.4809(4) 0.4333(6) 0.047(4) Uiso 0.25 1 d PGDU . 2
H14B H 0.0243 0.4679 0.4015 0.056 Uiso 0.25 1 calc PR . 2
C15B C 0.1357(6) 0.50004(16) 0.3936(5) 0.0473(16) Uani 0.50 2 d SPGDU . 2
C16B C 0.2026(5) 0.5195(4) 0.4402(7) 0.051(4) Uiso 0.25 1 d PGDU . 2
H16B H 0.2474 0.5328 0.4131 0.061 Uiso 0.25 1 calc PR . 2
C17B C 0.2038(5) 0.5194(4) 0.5264(6) 0.041(4) Uiso 0.25 1 d PGDU . 2
H17B H 0.2495 0.5325 0.5582 0.049 Uiso 0.25 1 calc PR . 2
C18B C 0.1331(12) 0.5000 0.3025(6) 0.060(2) Uani 0.50 2 d SPDU . 2
H18C H 0.1024 0.4596 0.2840 0.072 Uiso 0.25 1 calc PR . 2
H18D H 0.1024 0.5403 0.2840 0.072 Uiso 0.25 1 calc PR . 2
N2A N 0.1844(5) 0.5000 -0.0045(4) 0.0350(11) Uani 0.50 2 d SPGDU . 1
C19A C 0.1143(4) 0.5089(4) 0.0318(4) 0.0113(18) Uiso 0.25 1 d PGDU . 1
H19A H 0.0679 0.5150 -0.0022 0.014 Uiso 0.25 1 calc PR . 1
C20A C 0.1120(4) 0.5088(4) 0.1177(4) 0.019(2) Uiso 0.25 1 d PGDU . 1
H20A H 0.0640 0.5147 0.1425 0.023 Uiso 0.25 1 calc PR . 1
C21A C 0.1799(5) 0.49995(8) 0.1674(4) 0.076(2) Uani 0.50 2 d SPGDU . 1
C22A C 0.2500(4) 0.4908(4) 0.1312(6) 0.071(5) Uiso 0.25 1 d PGDU . 1
H22A H 0.2964 0.4845 0.1652 0.086 Uiso 0.25 1 calc PR . 1
C23A C 0.2523(4) 0.4909(4) 0.0453(7) 0.049(4) Uiso 0.25 1 d PGDU . 1
H23A H 0.3003 0.4847 0.0205 0.059 Uiso 0.25 1 calc PR . 1
C24A C 0.1752(11) 0.5000 0.2580(6) 0.085(3) Uani 0.50 2 d SPDU . 1
H24A H 0.2064 0.4600 0.2766 0.102 Uiso 0.25 1 calc PR . 1
H24B H 0.2064 0.5401 0.2766 0.102 Uiso 0.25 1 calc PR . 1
N2B N 0.1825(6) 0.5000 -0.0022(5) 0.0350(11) Uani 0.50 2 d SPGDU . 2
C19B C 0.1298(7) 0.4620(5) 0.0400(7) 0.078(5) Uiso 0.25 1 d PGDU . 2
H19B H 0.0913 0.4358 0.0099 0.094 Uiso 0.25 1 calc PR . 2
C20B C 0.1334(8) 0.4622(5) 0.1263(7) 0.104(6) Uiso 0.25 1 d PGDU . 2
H20B H 0.0972 0.4364 0.1551 0.124 Uiso 0.25 1 calc PR . 2
C21B C 0.1898(8) 0.5000(3) 0.1704(5) 0.076(2) Uani 0.50 2 d SPGDU . 2
C22B C 0.2425(6) 0.5386(5) 0.1281(6) 0.039(3) Uiso 0.25 1 d PGDU . 2
H22B H 0.2807 0.5650 0.1583 0.047 Uiso 0.25 1 calc PR . 2
C23B C 0.2388(6) 0.5384(4) 0.0418(6) 0.031(3) Uiso 0.25 1 d PGDU . 2
H23B H 0.2748 0.5644 0.0130 0.037 Uiso 0.25 1 calc PR . 2
C24B C 0.1926(12) 0.5000 0.2615(7) 0.085(3) Uani 0.50 2 d SPDU . 2
H24C H 0.2233 0.4596 0.2799 0.102 Uiso 0.25 1 calc PR . 2
H24D H 0.2233 0.5404 0.2799 0.102 Uiso 0.25 1 calc PR . 2
O101 O 0.555(3) 0.5000 0.079(2) 0.33(2) Uiso 0.50 2 d SPDU . .
C101 C 0.4983(19) 0.4663(16) 0.0526(11) 0.39(3) Uiso 0.25 1 d PDU . .
H101 H 0.4493 0.4784 0.0718 0.469 Uiso 0.25 1 calc PR . .
N101 N 0.5000 0.4144(17) 0.0000 0.38(2) Uiso 0.50 2 d SPDU . .
C111 C 0.5725(10) 0.3934(16) -0.031(2) 0.101(11) Uiso 0.25 1 d PDU . .
H11A H 0.5631 0.3566 -0.0717 0.152 Uiso 0.25 1 calc PR . .
H11B H 0.6074 0.3773 0.0147 0.152 Uiso 0.25 1 calc PR . .
H11C H 0.5963 0.4321 -0.0584 0.152 Uiso 0.25 1 calc PR . .
C121 C 0.4308(13) 0.379(3) -0.026(2) 0.43(4) Uiso 0.25 1 d PDU . .
H12C H 0.4419 0.3461 -0.0697 0.651 Uiso 0.25 1 calc PR . .
H12D H 0.3915 0.4112 -0.0477 0.651 Uiso 0.25 1 calc PR . .
H12E H 0.4113 0.3543 0.0213 0.651 Uiso 0.25 1 calc PR . .
O102 O 0.3804(10) 0.2114(9) 0.4567(13) 0.172(7) Uiso 0.50 1 d PDU . .
C102 C 0.3691(9) 0.2291(9) 0.3841(12) 0.190(11) Uiso 0.50 1 d PDU . .
H102 H 0.3835 0.1984 0.3424 0.227 Uiso 0.50 1 calc PR . .
N102 N 0.3381(9) 0.2880(10) 0.3598(11) 0.154(8) Uiso 0.50 1 d PDU . .
C112 C 0.3152(17) 0.3364(10) 0.4207(15) 0.185(12) Uiso 0.50 1 d PDU . .
H11D H 0.2942 0.3772 0.3926 0.278 Uiso 0.50 1 calc PR . .
H11E H 0.3604 0.3488 0.4573 0.278 Uiso 0.50 1 calc PR . .
H11F H 0.2755 0.3160 0.4537 0.278 Uiso 0.50 1 calc PR . .
C122 C 0.3269(18) 0.3047(17) 0.2732(12) 0.30(2) Uiso 0.50 1 d PDU . .
H12F H 0.3030 0.3497 0.2671 0.449 Uiso 0.50 1 calc PR . .
H12G H 0.2930 0.2707 0.2451 0.449 Uiso 0.50 1 calc PR . .
H12H H 0.3771 0.3049 0.2481 0.449 Uiso 0.50 1 calc PR . .
O103 O 0.316(2) 0.297(3) 0.111(2) 0.24(2) Uiso 0.25 1 d PDU A 1
C103 C 0.266(2) 0.2976(18) 0.053(2) 0.193(14) Uiso 0.25 1 d PDU A 1
H103 H 0.2310 0.3349 0.0487 0.232 Uiso 0.25 1 calc PR A 1
N103 N 0.2580(16) 0.2495(14) -0.0044(17) 0.186(10) Uiso 0.25 1 d PDU A 1
C113 C 0.309(3) 0.191(3) -0.002(3) 0.22(2) Uiso 0.25 1 d PDU A 1
H11G H 0.2888 0.1577 -0.0431 0.323 Uiso 0.25 1 calc PR A 1
H11H H 0.3114 0.1712 0.0532 0.323 Uiso 0.25 1 calc PR A 1
H11I H 0.3608 0.2058 -0.0161 0.323 Uiso 0.25 1 calc PR A 1
C123 C 0.1984(16) 0.2529(16) -0.0706(17) 0.068(7) Uiso 0.25 1 d PDU A 1
H12I H 0.1952 0.2092 -0.0999 0.103 Uiso 0.25 1 calc PR A 1
H12J H 0.2110 0.2890 -0.1095 0.103 Uiso 0.25 1 calc PR A 1
H12K H 0.1485 0.2629 -0.0476 0.103 Uiso 0.25 1 calc PR A 1
O104 O 0.200(2) 0.1529(13) -0.055(2) 0.184(16) Uiso 0.25 1 d PDU B 2
C104 C 0.2494(16) 0.1834(5) -0.0114(19) 0.174(13) Uiso 0.25 1 d PDU B 2
H104 H 0.2898 0.1574 0.0159 0.209 Uiso 0.25 1 calc PR B 2
N104 N 0.2500 0.2500 0.0000 0.185(10) Uiso 0.50 2 d SPDU B 2
C114 C 0.1902(17) 0.2921(13) -0.040(2) 0.115(12) Uiso 0.25 1 d PDU B 2
H11J H 0.1995 0.3398 -0.0243 0.173 Uiso 0.25 1 calc PR B 2
H11K H 0.1395 0.2779 -0.0221 0.173 Uiso 0.25 1 calc PR B 2
H11L H 0.1911 0.2874 -0.1002 0.173 Uiso 0.25 1 calc PR B 2
C124 C 0.3091(14) 0.2834(17) 0.0518(15) 0.22(2) Uiso 0.25 1 d PDU B 2
H12L H 0.3023 0.3328 0.0474 0.327 Uiso 0.25 1 calc PR B 2
H12M H 0.3603 0.2709 0.0337 0.327 Uiso 0.25 1 calc PR B 2
H12N H 0.3050 0.2693 0.1096 0.327 Uiso 0.25 1 calc PR B 2
O1W O 0.389(3) 0.5000 0.311(4) 0.16(2) Uiso 0.25 2 d SP . .
H1WA H 0.3782 0.5000 0.3531 0.246 Uiso 0.25 2 d SP . .
H1WB H 0.4210 0.5000 0.2692 0.246 Uiso 0.25 2 d SP . .
O2W O 0.416(3) 0.5000 0.611(4) 0.161(19) Uiso 0.25 2 d SP . .
H2WA H 0.4052 0.5000 0.5557 0.241 Uiso 0.25 2 d SP . .
H2WB H 0.4119 0.5000 0.6710 0.241 Uiso 0.25 2 d SP . .
O3W O 0.511(3) 0.5000 0.328(3) 0.150(18) Uiso 0.25 2 d SP . .
H3WA H 0.5098 0.5000 0.3880 0.225 Uiso 0.25 2 d SP . .
H3WB H 0.5637 0.5000 0.2843 0.225 Uiso 0.25 2 d SP . .
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
N2A Zn1 O1 104.32(19) 1_556 .
N2A Zn1 O1 104.31(19) 1_556 6_565
O1 Zn1 O1 89.3(2) . 6_565
N2A Zn1 N2B 1.0(5) 1_556 1_556
O1 Zn1 N2B 105.0(2) . 1_556
O1 Zn1 N2B 105.0(2) 6_565 1_556
N2A Zn1 O3 96.89(19) 1_556 8_455
O1 Zn1 O3 87.80(16) . 8_455
O1 Zn1 O3 158.66(13) 6_565 8_455
N2B Zn1 O3 96.2(2) 1_556 8_455
N2A Zn1 O3 96.88(19) 1_556 3_455
O1 Zn1 O3 158.66(13) . 3_455
O1 Zn1 O3 87.80(16) 6_565 3_455
N2B Zn1 O3 96.2(2) 1_556 3_455
O3 Zn1 O3 87.3(2) 8_455 3_455
N2A Zn1 Zn2 170.7(2) 1_556 .
O1 Zn1 Zn2 82.19(9) . .
O1 Zn1 Zn2 82.20(9) 6_565 .
N2B Zn1 Zn2 169.7(3) 1_556 .
O3 Zn1 Zn2 76.46(9) 8_455 .
O3 Zn1 Zn2 76.47(9) 3_455 .
N1B Zn2 N1A 2.6(6) . .
N1B Zn2 O4 103.7(2) . 8_455
N1A Zn2 O4 101.9(3) . 8_455
N1B Zn2 O4 103.7(2) . 3_455
N1A Zn2 O4 101.9(2) . 3_455
O4 Zn2 O4 89.2(3) 8_455 3_455
N1B Zn2 O2 96.7(2) . .
N1A Zn2 O2 98.6(3) . .
O4 Zn2 O2 87.53(19) 8_455 .
O4 Zn2 O2 159.45(14) 3_455 .
N1B Zn2 O2 96.7(2) . 6_565
N1A Zn2 O2 98.6(3) . 6_565
O4 Zn2 O2 159.44(14) 8_455 6_565
O4 Zn2 O2 87.52(19) 3_455 6_565
O2 Zn2 O2 88.5(3) . 6_565
N1B Zn2 Zn1 170.9(3) . .
N1A Zn2 Zn1 173.5(3) . .
O4 Zn2 Zn1 82.63(9) 8_455 .
O4 Zn2 Zn1 82.63(9) 3_455 .
O2 Zn2 Zn1 76.83(9) . .
O2 Zn2 Zn1 76.83(10) 6_565 .
C1 O1 Zn1 124.8(3) . .
C1 O2 Zn2 131.1(3) . .
C8 O3 Zn1 131.2(3) . 3_545
C8 O4 Zn2 123.9(3) . 3_545
O1 C1 O2 125.0(4) . .
O1 C1 C2 118.1(3) . .
O2 C1 C2 116.9(4) . .
C3 C2 C12 119.6(4) . .
C3 C2 C1 120.1(3) . .
C12 C2 C1 120.3(4) . .
C2 C3 C4 121.2(4) . .
C5 C4 C3 122.5(3) . .
C5 C4 C10 118.6(4) . .
C3 C4 C10 118.9(4) . .
C6 C5 C4 121.1(4) . .
C5 C6 C7 120.3(4) . .
C9 C7 C6 119.9(4) . .
C9 C7 C8 120.2(3) . .
C6 C7 C8 119.8(3) . .
O3 C8 O4 125.6(4) . .
O3 C8 C7 117.0(3) . .
O4 C8 C7 117.4(3) . .
C7 C9 C10 121.0(4) . .
C11 C10 C4 118.8(4) . .
C11 C10 C9 122.2(4) . .
C4 C10 C9 119.0(4) . .
C12 C11 C10 120.4(4) . .
C11 C12 C2 121.1(4) . .
C13A N1A C17A 120.0 . .
C13A N1A Zn2 119.6(3) . .
C17A N1A Zn2 120.3(2) . .
N1A C13A C14A 120.0 . .
C15A C14A C13A 120.3 . .
C16A C15A C14A 120.0 . .
C16A C15A C18A 120.2(6) . .
C14A C15A C18A 119.8(6) . .
C15A C16A C17A 119.7 . .
C16A C17A N1A 120.0 . .
C24A C18A C15A 128.4(14) . .
C13B N1B C17B 120.0 . .
C13B N1B Zn2 121.9(6) . .
C17B N1B Zn2 118.1(6) . .
C14B C13B N1B 120.0 . .
C15B C14B C13B 120.0 . .
C14B C15B C16B 120.0 . .
C14B C15B C18B 119.1(6) . .
C16B C15B C18B 120.9(6) . .
C17B C16B C15B 120.0 . .
C16B C17B N1B 120.0 . .
C24B C18B C15B 123.6(14) . .
C19A N2A C23A 120.0 . .
C19A N2A Zn1 115.8(5) . 1_554
C23A N2A Zn1 124.2(5) . 1_554
N2A C19A C20A 120.0 . .
C21A C20A C19A 120.0 . .
C22A C21A C20A 120.0 . .
C22A C21A C24A 121.5(6) . .
C20A C21A C24A 118.5(6) . .
C21A C22A C23A 120.0 . .
C22A C23A N2A 120.0 . .
C18A C24A C21A 133.6(15) . .
C19B N2B C23B 120.0 . .
C19B N2B Zn1 120.9(5) . 1_554
C23B N2B Zn1 119.1(5) . 1_554
N2B C19B C20B 120.0 . .
C21B C20B C19B 120.1 . .
C22B C21B C20B 120.0 . .
C22B C21B C24B 120.5(6) . .
C20B C21B C24B 119.5(6) . .
C23B C22B C21B 119.9 . .
C22B C23B N2B 120.0 . .
C18B C24B C21B 123.4(12) . .
O101 C101 N101 125.4(11) . .
C101 N101 C121 120.9(11) . .
C101 N101 C111 119.9(9) . .
C121 N101 C111 119.2(10) . .
O102 C102 N102 124.7(10) . .
C102 N102 C122 121.0(10) . .
C102 N102 C112 119.8(9) . .
C122 N102 C112 119.2(10) . .
O103 C103 N103 124.2(11) . .
C103 N103 C123 121.6(11) . .
C103 N103 C113 121.0(9) . .
C123 N103 C113 117.4(10) . .
O104 C104 N104 124.2(10) . .
C104 N104 C124 122.2(11) . .
C104 N104 C114 120.5(9) . .
C124 N104 C114 117.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2A 1.996(7) 1_556
Zn1 O1 2.017(3) .
Zn1 O1 2.017(3) 6_565
Zn1 N2B 2.033(9) 1_556
Zn1 O3 2.037(3) 8_455
Zn1 O3 2.038(3) 3_455
Zn1 Zn2 2.9436(7) .
Zn2 N1B 2.010(8) .
Zn2 N1A 2.013(7) .
Zn2 O4 2.019(3) 8_455
Zn2 O4 2.019(3) 3_455
Zn2 O2 2.028(3) .
Zn2 O2 2.028(3) 6_565
O1 C1 1.238(5) .
O2 C1 1.251(5) .
O3 C8 1.240(5) .
O3 Zn1 2.037(3) 3_545
O4 C8 1.242(5) .
O4 Zn2 2.019(3) 3_545
C1 C2 1.493(5) .
C2 C3 1.366(5) .
C2 C12 1.394(6) .
C3 C4 1.412(5) .
C4 C5 1.410(5) .
C4 C10 1.413(5) .
C5 C6 1.363(6) .
C6 C7 1.410(5) .
C7 C9 1.359(5) .
C7 C8 1.504(5) .
C9 C10 1.418(6) .
C10 C11 1.412(6) .
C11 C12 1.367(7) .
N1A C13A 1.3898 .
N1A C17A 1.3903 .
C13A C14A 1.3900 .
C14A C15A 1.3753 .
C15A C16A 1.4046 .
C15A C18A 1.469(7) .
C16A C17A 1.3900 .
C18A C24A 1.18(2) .
N1B C13B 1.3899 .
N1B C17B 1.3901 .
C13B C14B 1.3900 .
C14B C15B 1.3888 .
C15B C16B 1.3912 .
C15B C18B 1.469(7) .
C16B C17B 1.3900 .
C18B C24B 1.26(2) .
N2A C19A 1.3898 .
N2A C23A 1.3902 .
N2A Zn1 1.996(7) 1_554
C19A C20A 1.3900 .
C20A C21A 1.3895 .
C21A C22A 1.3905 .
C21A C24A 1.469(8) .
C22A C23A 1.3900 .
N2B C19B 1.3896 .
N2B C23B 1.3904 .
N2B Zn1 2.033(9) 1_554
C19B C20B 1.3900 .
C20B C21B 1.3843 .
C21B C22B 1.3957 .
C21B C24B 1.468(8) .
C22B C23B 1.3900 .
O101 C101 1.235(10) .
C101 N101 1.328(9) .
N101 C121 1.426(9) .
N101 C111 1.440(9) .
O102 C102 1.226(10) .
C102 N102 1.323(9) .
N102 C122 1.437(9) .
N102 C112 1.441(9) .
O103 C103 1.232(10) .
C103 N103 1.320(9) .
N103 C123 1.438(9) .
N103 C113 1.439(9) .
O104 C104 1.228(10) .
C104 N104 1.322(9) .
N104 C124 1.436(9) .
N104 C114 1.443(9) .
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_4
N2A Zn1 Zn2 N1B 179.983(4) 1_556 .
O1 Zn1 Zn2 N1B -45.17(11) . .
O1 Zn1 Zn2 N1B 45.17(11) 6_565 .
N2B Zn1 Zn2 N1B 180.003(5) 1_556 .
O3 Zn1 Zn2 N1B -134.78(12) 8_455 .
O3 Zn1 Zn2 N1B 134.78(12) 3_455 .
N2A Zn1 Zn2 N1A 179.983(6) 1_556 .
O1 Zn1 Zn2 N1A -45.17(11) . .
O1 Zn1 Zn2 N1A 45.17(11) 6_565 .
N2B Zn1 Zn2 N1A 180.003(6) 1_556 .
O3 Zn1 Zn2 N1A -134.78(12) 8_455 .
O3 Zn1 Zn2 N1A 134.78(12) 3_455 .
N2A Zn1 Zn2 O4 -45.08(13) 1_556 8_455
O1 Zn1 Zn2 O4 89.77(18) . 8_455
O1 Zn1 Zn2 O4 -179.89(16) 6_565 8_455
N2B Zn1 Zn2 O4 -45.06(13) 1_556 8_455
O3 Zn1 Zn2 O4 0.16(17) 8_455 8_455
O3 Zn1 Zn2 O4 -90.29(18) 3_455 8_455
N2A Zn1 Zn2 O4 45.05(13) 1_556 3_455
O1 Zn1 Zn2 O4 179.89(16) . 3_455
O1 Zn1 Zn2 O4 -89.77(18) 6_565 3_455
N2B Zn1 Zn2 O4 45.07(13) 1_556 3_455
O3 Zn1 Zn2 O4 90.29(18) 8_455 3_455
O3 Zn1 Zn2 O4 -0.16(17) 3_455 3_455
N2A Zn1 Zn2 O2 -134.25(14) 1_556 .
O1 Zn1 Zn2 O2 0.59(18) . .
O1 Zn1 Zn2 O2 90.93(19) 6_565 .
N2B Zn1 Zn2 O2 -134.23(14) 1_556 .
O3 Zn1 Zn2 O2 -89.0(2) 8_455 .
O3 Zn1 Zn2 O2 -179.46(17) 3_455 .
N2A Zn1 Zn2 O2 134.22(14) 1_556 6_565
O1 Zn1 Zn2 O2 -90.94(19) . 6_565
O1 Zn1 Zn2 O2 -0.59(17) 6_565 6_565
N2B Zn1 Zn2 O2 134.24(14) 1_556 6_565
O3 Zn1 Zn2 O2 179.46(17) 8_455 6_565
O3 Zn1 Zn2 O2 89.0(2) 3_455 6_565
N2A Zn1 O1 C1 170.4(4) 1_556 .
O1 Zn1 O1 C1 -85.0(4) 6_565 .
N2B Zn1 O1 C1 169.7(4) 1_556 .
O3 Zn1 O1 C1 73.8(4) 8_455 .
O3 Zn1 O1 C1 -2.9(7) 3_455 .
Zn2 Zn1 O1 C1 -2.8(4) . .
N1B Zn2 O2 C1 174.8(5) . .
N1A Zn2 O2 C1 176.7(5) . .
O4 Zn2 O2 C1 -81.6(5) 8_455 .
O4 Zn2 O2 C1 -0.6(9) 3_455 .
O2 Zn2 O2 C1 78.2(5) 6_565 .
Zn1 Zn2 O2 C1 1.4(5) . .
Zn1 O1 C1 O2 4.8(7) . .
Zn1 O1 C1 C2 -174.8(3) . .
Zn2 O2 C1 O1 -4.1(8) . .
Zn2 O2 C1 C2 175.5(4) . .
O1 C1 C2 C3 0.6(7) . .
O2 C1 C2 C3 -179.0(5) . .
O1 C1 C2 C12 179.4(6) . .
O2 C1 C2 C12 -0.2(7) . .
C12 C2 C3 C4 -1.1(8) . .
C1 C2 C3 C4 177.7(4) . .
C2 C3 C4 C5 -179.4(5) . .
C2 C3 C4 C10 0.5(7) . .
C3 C4 C5 C6 179.6(5) . .
C10 C4 C5 C6 -0.3(8) . .
C4 C5 C6 C7 0.3(8) . .
C5 C6 C7 C9 0.1(8) . .
C5 C6 C7 C8 178.2(5) . .
Zn1 O3 C8 O4 6.3(7) 3_545 .
Zn1 O3 C8 C7 -173.7(3) 3_545 .
Zn2 O4 C8 O3 -6.1(7) 3_545 .
Zn2 O4 C8 C7 173.9(3) 3_545 .
C9 C7 C8 O3 179.0(5) . .
C6 C7 C8 O3 0.9(6) . .
C9 C7 C8 O4 -1.0(7) . .
C6 C7 C8 O4 -179.0(5) . .
C6 C7 C9 C10 -0.5(8) . .
C8 C7 C9 C10 -178.6(5) . .
C5 C4 C10 C11 -179.5(6) . .
C3 C4 C10 C11 0.6(9) . .
C5 C4 C10 C9 -0.1(8) . .
C3 C4 C10 C9 179.9(5) . .
C7 C9 C10 C11 179.9(6) . .
C7 C9 C10 C4 0.5(9) . .
C4 C10 C11 C12 -1.1(12) . .
C9 C10 C11 C12 179.6(7) . .
C10 C11 C12 C2 0.5(12) . .
C3 C2 C12 C11 0.6(11) . .
C1 C2 C12 C11 -178.2(7) . .
N1B Zn2 N1A C13A 74.4(5) . .
O4 Zn2 N1A C13A -59.8(6) 8_455 .
O4 Zn2 N1A C13A -151.5(5) 3_455 .
O2 Zn2 N1A C13A 29.5(6) . .
O2 Zn2 N1A C13A 119.2(5) 6_565 .
Zn1 Zn2 N1A C13A 74.4(5) . .
N1B Zn2 N1A C17A -102.1(5) . .
O4 Zn2 N1A C17A 123.7(5) 8_455 .
O4 Zn2 N1A C17A 32.0(6) 3_455 .
O2 Zn2 N1A C17A -147.0(5) . .
O2 Zn2 N1A C17A -57.3(5) 6_565 .
Zn1 Zn2 N1A C17A -102.1(5) . .
C17A N1A C13A C14A 0.0 . .
Zn2 N1A C13A C14A -176.5(7) . .
N1A C13A C14A C15A -0.2 . .
C13A C14A C15A C16A 0.4 . .
C13A C14A C15A C18A 179.8 . .
C14A C15A C16A C17A -0.4 . .
C18A C15A C16A C17A -179.8 . .
C15A C16A C17A N1A 0.2 . .
C13A N1A C17A C16A 0.0 . .
Zn2 N1A C17A C16A 176.5(7) . .
C16A C15A C18A C24A 103.5(5) . .
C14A C15A C18A C24A -75.9(5) . .
N1A Zn2 N1B C13B -18.6(4) . .
O4 Zn2 N1B C13B 27.6(5) 8_455 .
O4 Zn2 N1B C13B -64.9(4) 3_455 .
O2 Zn2 N1B C13B 116.7(5) . .
O2 Zn2 N1B C13B -154.0(4) 6_565 .
Zn1 Zn2 N1B C13B 161.4(4) . .
N1A Zn2 N1B C17B 161.9(4) . .
O4 Zn2 N1B C17B -151.8(4) 8_455 .
O4 Zn2 N1B C17B 115.7(4) 3_455 .
O2 Zn2 N1B C17B -62.7(4) . .
O2 Zn2 N1B C17B 26.6(4) 6_565 .
Zn1 Zn2 N1B C17B -18.1(4) . .
C17B N1B C13B C14B 0.0 . .
Zn2 N1B C13B C14B -179.4(2) . .
N1B C13B C14B C15B 0.2 . .
C13B C14B C15B C16B -0.4 . .
C13B C14B C15B C18B -179.8 . .
C14B C15B C16B C17B 0.4 . .
C18B C15B C16B C17B 179.8 . .
C15B C16B C17B N1B -0.2 . .
C13B N1B C17B C16B 0.0 . .
Zn2 N1B C17B C16B 179.4(2) . .
C14B C15B C18B C24B -162.0(4) . .
C16B C15B C18B C24B 18.6(4) . .
C23A N2A C19A C20A 0.1 . .
Zn1 N2A C19A C20A 179.23(8) 1_554 .
N2A C19A C20A C21A 0.1 . .
C19A C20A C21A C22A -0.4 . .
C19A C20A C21A C24A -179.9 . .
C20A C21A C22A C23A 0.4 . .
C24A C21A C22A C23A 179.9 . .
C21A C22A C23A N2A -0.1 . .
C19A N2A C23A C22A -0.1 . .
Zn1 N2A C23A C22A -179.15(10) 1_554 .
C15A C18A C24A C21A -179.9(4) . .
C22A C21A C24A C18A -171.3(4) . .
C20A C21A C24A C18A 8.2(4) . .
C23B N2B C19B C20B -0.1 . .
Zn1 N2B C19B C20B 179.5(4) 1_554 .
N2B C19B C20B C21B -0.4 . .
C19B C20B C21B C22B 0.8 . .
C19B C20B C21B C24B 179.7 . .
C20B C21B C22B C23B -0.8 . .
C24B C21B C22B C23B -179.6 . .
C21B C22B C23B N2B 0.4 . .
C19B N2B C23B C22B 0.1 . .
Zn1 N2B C23B C22B -179.5(4) 1_554 .
C15B C18B C24B C21B -180.0(4) . .
C22B C21B C24B C18B 140.9(5) . .
C20B C21B C24B C18B -38.0(5) . .
O101 C101 N101 C121 179.96(18) . .
O101 C101 N101 C111 0.03(18) . .
O102 C102 N102 C122 179.98(18) . .
O102 C102 N102 C112 0.00(18) . .
O103 C103 N103 C123 -179.99(18) . .
O103 C103 N103 C113 0.00(18) . .
O104 C104 N104 C124 179.98(18) . .
O104 C104 N104 C114 0.00(18) . .
