#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:08:15 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177755 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/38/7223864.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_7223864
loop_
_publ_author_name
'Fernández, Belén'
'Beobide, Garikoitz'
'Sánchez, Ignacio'
'Carrasco-Marín, Francisco'
'Seco, José M.'
'Calahorro, Antonio J.'
'Cepeda, Javier'
'Rodríguez-Diéguez, Antonio'
_publ_section_title
;
 Controlling interpenetration for tuning porosity and luminescence
 properties of flexible MOFs based on biphenyl-4,4′-dicarboxylic
 acid
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1282
_journal_paper_doi               10.1039/C5CE02036K
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H34 N4 O12 Zn3, 5(C3 H7 N O)'
_chemical_formula_structural     'C54 H34 N4 O12 Zn3, 5(C3 H7 N O)'
_chemical_formula_sum            'C69 H69 N9 O17 Zn3'
_chemical_formula_weight         1492.51
_chemical_name_systematic
Poly{[bis(mu4-biphenyl-4,4'-dicarboxylato-kO:kO':kO'':kO''')(mu4-biphenyl-4,4'-dicarboxylato-kO:kO,O':kO'':kO'',O''')(mu-1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene)trizinc(II)]pentakisdimethylformamide}
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_audit_update_record
;
2015-12-11 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.491(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.928(4)
_cell_length_b                   13.828(1)
_cell_length_c                   26.187(2)
_cell_measurement_reflns_used    56159
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.25
_cell_volume                     15794(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_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  0.0865
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56159
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.553
_diffrn_reflns_theta_min         2.251
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             6176
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         16223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0678P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9446
_reflns_number_total             16223
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02036k2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7223863--7223866.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7223864
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.64456(2) 0.24638(3) 0.54705(2) 0.01761(10) Uani 1 1 d . .
Zn2 Zn 0.72092(2) 0.23642(3) 0.60915(2) 0.01886(10) Uani 1 1 d . .
Zn3 Zn 0.56605(2) -0.73682(3) 0.48314(2) 0.02180(11) Uani 1 1 d . .
O1A O 0.66663(5) 0.34479(18) 0.51860(10) 0.0313(6) Uani 1 1 d . .
O2A O 0.71670(5) 0.31775(19) 0.54563(9) 0.0327(6) Uani 1 1 d . .
C1A C 0.69110(8) 0.3541(2) 0.51315(13) 0.0249(8) Uani 1 1 d . .
C2A C 0.69057(8) 0.4111(3) 0.46474(13) 0.0265(8) Uani 1 1 d . .
C3A C 0.66320(9) 0.4428(3) 0.42319(14) 0.0369(9) Uani 1 1 d . .
H3A H 0.6450 0.4324 0.4269 0.044 Uiso 1 1 calc R U
C4A C 0.66267(9) 0.4897(3) 0.37637(16) 0.0400(10) Uani 1 1 d . .
H4A H 0.6440 0.5110 0.3493 0.048 Uiso 1 1 calc R U
C5A C 0.68913(8) 0.5060(3) 0.36848(14) 0.0302(8) Uani 1 1 d . .
C6A C 0.71695(8) 0.4750(3) 0.41186(14) 0.0347(9) Uani 1 1 d . .
H6A H 0.7353 0.4865 0.4087 0.042 Uiso 1 1 calc R U
C7A C 0.71751(8) 0.4286(3) 0.45824(13) 0.0306(9) Uani 1 1 d . .
H7A H 0.7362 0.4084 0.4859 0.037 Uiso 1 1 calc R U
C8A C 0.68884(8) 0.5509(3) 0.31694(13) 0.0308(9) Uani 1 1 d . .
C9A C 0.66212(12) 0.5649(4) 0.2704(2) 0.0714(15) Uani 1 1 d . .
H9A H 0.6438 0.5418 0.2702 0.086 Uiso 1 1 calc R U
C10A C 0.66169(11) 0.6133(5) 0.2231(2) 0.104(3) Uani 1 1 d . .
H10A H 0.6430 0.6303 0.1944 0.125 Uiso 1 1 calc R U
C11A C 0.68778(8) 0.6354(3) 0.21843(13) 0.0264(8) Uani 1 1 d . .
C12A C 0.71426(10) 0.6125(5) 0.2625(2) 0.088(2) Uani 1 1 d . .
H12A H 0.7328 0.6259 0.2605 0.105 Uiso 1 1 calc R U
C13A C 0.71462(10) 0.5704(5) 0.3098(2) 0.082(2) Uani 1 1 d . .
H13A H 0.7334 0.5543 0.3385 0.099 Uiso 1 1 calc R U
C14A C 0.68776(8) 0.3188(2) 0.66696(13) 0.0256(8) Uani 1 1 d . .
O3A O 0.66234(5) 0.2955(2) 0.62895(9) 0.0369(6) Uani 1 1 d . .
O4A O 0.71347(5) 0.3074(2) 0.66551(10) 0.0381(7) Uani 1 1 d . .
O1B O 0.68319(5) 0.14635(16) 0.56571(9) 0.0260(5) Uani 1 1 d . .
O2B O 0.71912(6) 0.08524(19) 0.64124(13) 0.0527(8) Uani 1 1 d . .
C1B C 0.69389(8) 0.0750(3) 0.59949(14) 0.0271(8) Uani 1 1 d . .
C2B C 0.67768(8) -0.0182(2) 0.58906(14) 0.0261(8) Uani 1 1 d . .
C3B C 0.65183(8) -0.0340(3) 0.53990(15) 0.0353(9) Uani 1 1 d . .
H3B H 0.6439 0.0157 0.5140 0.042 Uiso 1 1 calc R U
C4B C 0.63787(9) -0.1238(3) 0.52944(16) 0.0401(10) Uani 1 1 d . .
H4B H 0.6212 -0.1342 0.4954 0.048 Uiso 1 1 calc R U
C5B C 0.64801(8) -0.1993(3) 0.56826(16) 0.0373(9) Uani 1 1 d . .
C6B C 0.67404(9) -0.1817(3) 0.61817(16) 0.0458(11) Uani 1 1 d . .
H6B H 0.6817 -0.2304 0.6449 0.055 Uiso 1 1 calc R U
C7B C 0.68844(9) -0.0927(3) 0.62807(16) 0.0431(11) Uani 1 1 d . .
H7B H 0.7056 -0.0825 0.6614 0.052 Uiso 1 1 calc R U
C8B C 0.63391(9) -0.2965(3) 0.55638(15) 0.0359(9) Uani 1 1 d . .
C9B C 0.60275(9) -0.3069(3) 0.52080(18) 0.0492(12) Uani 1 1 d . .
H9B H 0.5907 -0.2522 0.5063 0.059 Uiso 1 1 calc R U
C10B C 0.58981(9) -0.3974(3) 0.50719(18) 0.0453(11) Uani 1 1 d . .
H10B H 0.5692 -0.4031 0.4829 0.054 Uiso 1 1 calc R U
C11B C 0.60692(8) -0.4801(3) 0.52895(15) 0.0313(8) Uani 1 1 d . .
C12B C 0.63730(9) -0.4701(3) 0.56556(16) 0.0387(10) Uani 1 1 d . .
H12B H 0.6489 -0.5247 0.5817 0.046 Uiso 1 1 calc R U
C13B C 0.65063(9) -0.3793(3) 0.57845(16) 0.0398(10) Uani 1 1 d . .
H13B H 0.6713 -0.3740 0.6025 0.048 Uiso 1 1 calc R U
C14B C 0.59298(8) -0.5775(3) 0.51305(15) 0.0301(8) Uani 1 1 d . .
O3B O 0.56443(6) -0.58485(19) 0.48266(12) 0.0484(8) Uani 1 1 d . .
O4B O 0.60856(5) -0.65267(16) 0.53005(10) 0.0295(6) Uani 1 1 d . .
O1C O 0.57105(6) -0.8183(2) 0.54607(10) 0.0426(7) Uani 1 1 d . .
O2C O 0.62092(6) -0.85229(18) 0.57188(10) 0.0333(6) Uani 1 1 d . .
C1C C 0.59645(8) -0.8577(3) 0.57782(13) 0.0304(9) Uani 1 1 d . .
C2C C 0.59685(8) -0.9152(3) 0.62667(14) 0.0342(9) Uani 1 1 d . .
C3C C 0.57082(9) -0.9233(4) 0.63671(17) 0.0582(14) Uani 1 1 d . .
H3C H 0.5525 -0.8963 0.6113 0.070 Uiso 1 1 calc R U
C4C C 0.57130(9) -0.9703(4) 0.68352(17) 0.0589(14) Uani 1 1 d . .
H4C H 0.5534 -0.9748 0.6892 0.071 Uiso 1 1 calc R U
C5C C 0.59827(9) -1.0111(3) 0.72235(15) 0.0423(11) Uani 1 1 d . .
C6C C 0.62430(9) -1.0067(3) 0.71077(16) 0.0497(12) Uani 1 1 d . .
H6C H 0.6423 -1.0368 0.7347 0.060 Uiso 1 1 calc R U
C7C C 0.62336(9) -0.9579(3) 0.66399(16) 0.0484(12) Uani 1 1 d . .
H7C H 0.6410 -0.9538 0.6577 0.058 Uiso 1 1 calc R U
C8C C 0.59945(8) -1.0572(3) 0.77432(14) 0.0358(9) Uani 1 1 d . .
C9C C 0.57407(9) -1.1049(3) 0.77439(15) 0.0410(10) Uani 1 1 d . .
H9C H 0.5563 -1.1087 0.7414 0.049 Uiso 1 1 calc R U
C10C C 0.57469(8) -1.1470(3) 0.82290(13) 0.0365(10) Uani 1 1 d . .
H10C H 0.5575 -1.1796 0.8221 0.044 Uiso 1 1 calc R U
C11C C 0.60110(8) -1.1404(3) 0.87299(13) 0.0286(8) Uani 1 1 d . .
C12C C 0.62625(8) -1.0928(3) 0.87289(14) 0.0330(9) Uani 1 1 d . .
H12C H 0.6440 -1.0889 0.9059 0.040 Uiso 1 1 calc R U
C13C C 0.62550(8) -1.0508(3) 0.82441(14) 0.0382(10) Uani 1 1 d . .
H13C H 0.6426 -1.0178 0.8254 0.046 Uiso 1 1 calc R U
C14C C 0.60165(8) -1.1848(3) 0.92589(13) 0.0297(8) Uani 1 1 d . .
O3C O 0.57602(6) -1.2148(2) 0.92307(9) 0.0343(6) Uani 1 1 d . .
O4C O 0.62679(5) -1.18845(19) 0.96728(9) 0.0317(6) Uani 1 1 d . .
N1D N 0.76762(6) 0.2309(2) 0.64543(11) 0.0254(6) Uani 1 1 d . .
C2D C 0.78122(8) 0.1990(3) 0.69872(14) 0.0316(9) Uani 1 1 d . .
H2D H 0.7691 0.1781 0.7166 0.038 Uiso 1 1 calc R U
C3D C 0.81238(8) 0.1967(3) 0.72712(15) 0.0375(9) Uani 1 1 d . .
H3D H 0.8214 0.1754 0.7641 0.045 Uiso 1 1 calc R U
C4D C 0.83046(8) 0.2262(3) 0.70041(16) 0.0348(9) Uani 1 1 d . .
C5D C 0.81627(8) 0.2570(3) 0.64586(16) 0.0357(9) Uani 1 1 d . .
H5D H 0.8280 0.2763 0.6268 0.043 Uiso 1 1 calc R U
C6D C 0.78481(8) 0.2596(3) 0.61927(15) 0.0301(8) Uani 1 1 d . .
H6D H 0.7754 0.2816 0.5825 0.036 Uiso 1 1 calc R U
C7D C 0.86437(8) 0.2263(3) 0.72981(17) 0.0440(10) Uani 1 1 d . .
H7D H 0.8763 0.2352 0.7097 0.053 Uiso 1 1 calc R U
N8D N 0.87701(7) 0.2143(3) 0.78247(16) 0.0596(11) Uani 1 1 d . .
N9D N 0.90939(8) 0.2162(3) 0.80306(15) 0.0619(12) Uani 1 1 d . .
C10D C 0.92167(9) 0.2363(4) 0.85401(19) 0.0574(14) Uani 1 1 d . .
H10D H 0.9096 0.2475 0.8736 0.069 Uiso 1 1 calc R U
C11D C 0.95558(9) 0.2424(4) 0.88342(17) 0.0518(12) Uani 1 1 d . .
C13D C 1.00118(9) 0.2555(3) 0.96809(17) 0.0489(12) Uani 1 1 d . .
H13D H 1.0102 0.2627 1.0069 0.059 Uiso 1 1 calc R U
C12D C 0.96948(9) 0.2545(4) 0.94035(18) 0.0603(15) Uani 1 1 d . .
H12D H 0.9576 0.2620 0.9605 0.072 Uiso 1 1 calc R U
N14D N 1.01870(6) 0.2468(2) 0.94138(11) 0.0307(7) Uani 1 1 d . .
C15D C 1.00565(9) 0.2337(3) 0.88597(16) 0.0433(11) Uani 1 1 d . .
H15D H 1.0181 0.2261 0.8669 0.052 Uiso 1 1 calc R U
C16D C 0.97454(9) 0.2309(4) 0.85632(17) 0.0519(12) Uani 1 1 d . .
H16D H 0.9662 0.2213 0.8177 0.062 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1A Zn1 O2C 177.38(10) . 1_565
O1A Zn1 O4C 87.04(10) . 6_545
O2C Zn1 O4C 90.70(10) 1_565 6_545
O1A Zn1 O3A 96.11(10) . .
O2C Zn1 O3A 86.19(10) 1_565 .
O4C Zn1 O3A 176.27(11) 6_545 .
O1A Zn1 O4B 89.10(9) . 1_565
O2C Zn1 O4B 89.77(10) 1_565 1_565
O4C Zn1 O4B 94.85(9) 6_545 1_565
O3A Zn1 O4B 87.20(10) . 1_565
O1A Zn1 O1B 89.12(9) . .
O2C Zn1 O1B 92.06(9) 1_565 .
O4C Zn1 O1B 86.39(9) 6_545 .
O3A Zn1 O1B 91.66(9) . .
O4B Zn1 O1B 177.77(9) 1_565 .
O4A Zn2 O2A 111.94(12) . .
O4A Zn2 N1D 100.29(10) . .
O2A Zn2 N1D 97.18(10) . .
O4A Zn2 O1B 109.02(10) . .
O2A Zn2 O1B 96.82(9) . .
N1D Zn2 O1B 139.71(10) . .
O4A Zn2 O2B 97.96(12) . .
O2A Zn2 O2B 147.38(11) . .
N1D Zn2 O2B 89.76(11) . .
O1B Zn2 O2B 59.83(9) . .
O4A Zn2 C1B 106.00(11) . .
O2A Zn2 C1B 123.66(11) . .
N1D Zn2 C1B 115.43(11) . .
O1B Zn2 C1B 30.21(10) . .
O2B Zn2 C1B 29.63(10) . .
O1C Zn3 O3C 120.38(12) . 6_535
O1C Zn3 N14D 97.63(11) . 8_445
O3C Zn3 N14D 97.62(11) 6_535 8_445
O1C Zn3 O3B 125.49(12) . .
O3C Zn3 O3B 111.12(12) 6_535 .
N14D Zn3 O3B 91.95(11) 8_445 .
O1C Zn3 O4B 94.19(10) . .
O3C Zn3 O4B 98.68(10) 6_535 .
N14D Zn3 O4B 151.39(11) 8_445 .
O3B Zn3 O4B 60.21(9) . .
O1C Zn3 C14B 112.39(12) . .
O3C Zn3 C14B 106.73(12) 6_535 .
N14D Zn3 C14B 122.13(12) 8_445 .
O3B Zn3 C14B 30.38(10) . .
O4B Zn3 C14B 29.84(10) . .
C1A O1A Zn1 139.9(2) . .
C1A O2A Zn2 121.9(2) . .
O1A C1A O2A 125.2(3) . .
O1A C1A C2A 118.0(3) . .
O2A C1A C2A 116.8(3) . .
C3A C2A C7A 118.3(3) . .
C3A C2A C1A 121.0(3) . .
C7A C2A C1A 120.6(3) . .
C4A C3A C2A 120.7(4) . .
C3A C4A C5A 121.9(3) . .
C4A C5A C6A 116.6(3) . .
C4A C5A C8A 122.7(3) . .
C6A C5A C8A 120.6(3) . .
C7A C6A C5A 121.5(3) . .
C6A C7A C2A 121.0(3) . .
C13A C8A C9A 114.9(4) . .
C13A C8A C5A 123.1(3) . .
C9A C8A C5A 121.6(4) . .
C8A C9A C10A 121.4(5) . .
C11A C10A C9A 121.1(4) . .
C10A C11A C12A 116.7(4) . .
C10A C11A C14A 121.9(3) . 6_565
C12A C11A C14A 121.4(3) . 6_565
C11A C12A C13A 122.0(4) . .
C8A C13A C12A 122.9(4) . .
O3A C14A O4A 125.8(3) . .
O3A C14A C11A 117.6(3) . 6_566
O4A C14A C11A 116.6(3) . 6_566
C14A O3A Zn1 139.0(2) . .
C14A O4A Zn2 125.6(2) . .
C1B O1B Zn2 94.3(2) . .
C1B O1B Zn1 134.2(2) . .
Zn2 O1B Zn1 101.78(9) . .
C1B O2B Zn2 87.3(2) . .
O2B C1B O1B 118.6(3) . .
O2B C1B C2B 120.3(3) . .
O1B C1B C2B 121.1(3) . .
O2B C1B Zn2 63.09(19) . .
O1B C1B Zn2 55.52(17) . .
C2B C1B Zn2 175.4(2) . .
C3B C2B C7B 118.8(3) . .
C3B C2B C1B 120.7(3) . .
C7B C2B C1B 120.4(3) . .
C4B C3B C2B 119.9(3) . .
C3B C4B C5B 122.3(3) . .
C4B C5B C6B 117.0(3) . .
C4B C5B C8B 122.4(3) . .
C6B C5B C8B 120.4(3) . .
C7B C6B C5B 120.8(4) . .
C6B C7B C2B 121.2(3) . .
C13B C8B C9B 117.8(3) . .
C13B C8B C5B 122.1(3) . .
C9B C8B C5B 120.1(3) . .
C10B C9B C8B 120.5(4) . .
C9B C10B C11B 121.2(4) . .
C12B C11B C10B 118.6(3) . .
C12B C11B C14B 120.6(3) . .
C10B C11B C14B 120.9(3) . .
C11B C12B C13B 120.5(3) . .
C8B C13B C12B 121.4(4) . .
O4B C14B O3B 119.1(3) . .
O4B C14B C11B 121.5(3) . .
O3B C14B C11B 119.4(3) . .
O4B C14B Zn3 62.30(18) . .
O3B C14B Zn3 56.85(18) . .
C11B C14B Zn3 176.2(3) . .
C14B O3B Zn3 92.8(2) . .
C14B O4B Zn1 159.7(2) . 1_545
C14B O4B Zn3 87.9(2) . .
Zn1 O4B Zn3 104.56(10) 1_545 .
C1C O1C Zn3 123.6(2) . .
C1C O2C Zn1 138.9(2) . 1_545
O2C C1C O1C 125.8(3) . .
O2C C1C C2C 117.2(3) . .
O1C C1C C2C 116.9(3) . .
C7C C2C C3C 118.2(3) . .
C7C C2C C1C 121.0(3) . .
C3C C2C C1C 120.8(3) . .
C4C C3C C2C 121.5(4) . .
C3C C4C C5C 120.6(4) . .
C4C C5C C6C 117.7(3) . .
C4C C5C C8C 121.1(4) . .
C6C C5C C8C 121.2(3) . .
C7C C6C C5C 120.5(4) . .
C2C C7C C6C 121.4(4) . .
C9C C8C C13C 118.4(3) . .
C9C C8C C5C 120.4(3) . .
C13C C8C C5C 121.1(3) . .
C8C C9C C10C 121.1(3) . .
C9C C10C C11C 120.0(4) . .
C12C C11C C10C 118.9(3) . .
C12C C11C C14C 121.1(3) . .
C10C C11C C14C 120.0(3) . .
C11C C12C C13C 120.9(3) . .
C12C C13C C8C 120.7(4) . .
O4C C14C O3C 127.0(3) . .
O4C C14C C11C 117.4(3) . .
O3C C14C C11C 115.6(3) . .
C14C O3C Zn3 128.5(2) . 6_536
C14C O4C Zn1 138.0(2) . 6_546
C6D N1D C2D 119.6(3) . .
C6D N1D Zn2 122.9(2) . .
C2D N1D Zn2 117.5(2) . .
N1D C2D C3D 121.5(3) . .
C2D C3D C4D 119.4(3) . .
C5D C4D C3D 118.4(3) . .
C5D C4D C7D 120.3(4) . .
C3D C4D C7D 121.3(4) . .
C4D C5D C6D 120.1(3) . .
N1D C6D C5D 121.0(3) . .
N8D C7D C4D 119.5(4) . .
C7D N8D N9D 111.5(4) . .
C10D N9D N8D 111.6(4) . .
N9D C10D C11D 119.9(4) . .
C12D C11D C16D 116.7(4) . .
C12D C11D C10D 120.4(4) . .
C16D C11D C10D 122.8(4) . .
N14D C13D C12D 121.9(4) . .
C11D C12D C13D 120.4(4) . .
C13D N14D C15D 118.8(3) . .
C13D N14D Zn3 122.1(2) . 8_546
C15D N14D Zn3 118.8(3) . 8_546
N14D C15D C16D 122.1(4) . .
C15D C16D C11D 120.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1A 2.044(2) .
Zn1 O2C 2.044(2) 1_565
Zn1 O4C 2.063(2) 6_545
Zn1 O3A 2.067(2) .
Zn1 O4B 2.118(2) 1_565
Zn1 O1B 2.198(2) .
Zn2 O4A 1.926(2) .
Zn2 O2A 1.948(2) .
Zn2 N1D 2.039(3) .
Zn2 O1B 2.100(2) .
Zn2 O2B 2.268(3) .
Zn2 C1B 2.541(4) .
Zn3 O1C 1.928(2) .
Zn3 O3C 1.943(2) 6_535
Zn3 N14D 2.076(3) 8_445
Zn3 O3B 2.103(3) .
Zn3 O4B 2.223(2) .
Zn3 C14B 2.508(4) .
O1A C1A 1.245(4) .
O2A C1A 1.271(4) .
C1A C2A 1.484(5) .
C2A C3A 1.383(5) .
C2A C7A 1.392(5) .
C3A C4A 1.378(5) .
C4A C5A 1.385(5) .
C5A C6A 1.413(5) .
C5A C8A 1.481(4) .
C6A C7A 1.364(5) .
C8A C13A 1.350(5) .
C8A C9A 1.367(6) .
C9A C10A 1.401(6) .
C10A C11A 1.341(5) .
C11A C12A 1.353(5) .
C11A C14A 1.489(4) 6_565
C12A C13A 1.363(5) .
C14A O3A 1.255(4) .
C14A O4A 1.258(4) .
C14A C11A 1.489(4) 6_566
O1B C1B 1.282(4) .
O2B C1B 1.258(4) .
C1B C2B 1.470(5) .
C2B C3B 1.385(4) .
C2B C7B 1.391(5) .
C3B C4B 1.383(5) .
C4B C5B 1.397(5) .
C5B C6B 1.404(5) .
C5B C8B 1.478(5) .
C6B C7B 1.381(5) .
C8B C13B 1.379(5) .
C8B C9B 1.402(5) .
C9B C10B 1.376(5) .
C10B C11B 1.385(5) .
C11B C12B 1.379(5) .
C11B C14B 1.485(5) .
C12B C13B 1.386(5) .
C14B O4B 1.249(4) .
C14B O3B 1.270(4) .
O4B Zn1 2.118(2) 1_545
O1C C1C 1.277(4) .
O2C C1C 1.247(4) .
O2C Zn1 2.044(2) 1_545
C1C C2C 1.500(5) .
C2C C7C 1.374(5) .
C2C C3C 1.382(5) .
C3C C4C 1.380(5) .
C4C C5C 1.390(5) .
C5C C6C 1.402(5) .
C5C C8C 1.483(5) .
C6C C7C 1.383(5) .
C8C C9C 1.384(5) .
C8C C13C 1.389(5) .
C9C C10C 1.386(5) .
C10C C11C 1.398(4) .
C11C C12C 1.374(5) .
C11C C14C 1.506(4) .
C12C C13C 1.383(5) .
C14C O4C 1.243(4) .
C14C O3C 1.269(4) .
O3C Zn3 1.943(2) 6_536
O4C Zn1 2.063(2) 6_546
N1D C6D 1.332(4) .
N1D C2D 1.346(4) .
C2D C3D 1.365(5) .
C3D C4D 1.382(5) .
C4D C5D 1.371(5) .
C4D C7D 1.482(5) .
C5D C6D 1.374(5) .
C7D N8D 1.266(5) .
N8D N9D 1.416(5) .
N9D C10D 1.246(5) .
C10D C11D 1.484(6) .
C11D C12D 1.368(6) .
C11D C16D 1.375(6) .
C13D N14D 1.302(5) .
C13D C12D 1.386(5) .
N14D C15D 1.333(4) .
N14D Zn3 2.076(3) 8_546
C15D C16D 1.367(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.004 -0.001 -0.006 7667.5 134.1
