#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:59:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179498 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339565.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_4339565
loop_
_publ_author_name
'Chen, Banglin'
'Ma, Shengqian'
'Hurtado, Eric J.'
'Lobkovsky, Emil B.'
'Zhou, Hong-Cai'
_publ_section_title
;
 A triply interpenetrated microporous metal-organic framework for
 selective sorption of gas molecules.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8490
_journal_page_last               8492
_journal_paper_doi               10.1021/ic7014034
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C40 H28 N6 O8 Zn2, C20 H12 N3 O4 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C66 H54 N11 O14 Zn3'
_chemical_formula_weight         1421.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.021(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1473(13)
_cell_length_b                   27.5052(18)
_cell_length_c                   32.588(2)
_cell_measurement_reflns_used    2600
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.87
_cell_measurement_theta_min      2.26
_cell_volume                     17923(2)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            51679
_diffrn_reflns_theta_full        23.36
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_correction_T_min  0.7274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5832
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.160
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0768P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                6293
_reflns_number_total             12632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014034-file001.cif
_cod_data_source_block           MOF1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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        17924(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339565
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn -0.00468(2) 0.473153(14) 0.203650(13) 0.02179(12) Uani 1 1 d .
Zn2 Zn 0.26693(2) 0.512715(15) 0.124296(12) 0.02675(13) Uani 1 1 d .
Zn3 Zn 0.25510(2) 0.508223(16) 0.032994(13) 0.02848(13) Uani 1 1 d .
O1 O -0.07647(12) 0.42300(9) 0.20683(7) 0.0358(8) Uani 1 1 d .
O2 O -0.06198(12) 0.41828(8) 0.27592(7) 0.0332(8) Uani 1 1 d .
O3 O -0.43040(12) 0.02651(8) 0.28448(7) 0.0319(8) Uani 1 1 d .
O4 O -0.42923(11) 0.02146(8) 0.21662(7) 0.0278(7) Uani 1 1 d .
O5 O 0.32182(13) 0.56198(9) 0.04937(8) 0.0432(9) Uani 1 1 d .
O6 O 0.33768(14) 0.56394(9) 0.11778(8) 0.0457(9) Uani 1 1 d .
O7 O 0.68711(13) 0.95672(9) 0.04488(8) 0.0406(8) Uani 1 1 d .
O8 O 0.69477(11) 0.96222(8) 0.11380(7) 0.0325(8) Uani 1 1 d .
O9 O 0.18455(12) 0.56092(8) 0.03786(8) 0.0370(8) Uani 1 1 d .
O10 O 0.19891(12) 0.56603(9) 0.10603(7) 0.0361(8) Uani 1 1 d .
O11 O -0.17401(14) 0.95781(9) 0.04486(8) 0.0504(9) Uani 1 1 d .
O12 O -0.16648(12) 0.96036(8) 0.11399(8) 0.0350(8) Uani 1 1 d .
N1 N -0.00673(13) 0.47542(10) 0.14187(8) 0.0192(8) Uani 1 1 d .
N2 N -0.23732(18) 0.22840(12) 0.22802(10) 0.0549(12) Uani 1 1 d .
N3 N -0.24614(16) 0.20862(12) 0.26041(10) 0.0434(11) Uani 1 1 d .
N4 N 0.27148(14) 0.51261(10) 0.18702(9) 0.0277(9) Uani 1 1 d .
N5 N 0.25242(15) 0.49151(11) 0.47030(9) 0.0341(9) Uani 1 1 d .
N6 N 0.4972(2) 0.75614(16) 0.06462(12) 0.0919(18) Uani 1 1 d .
H6A H 0.5093 0.7656 0.0408 0.110 Uiso 1 1 calc R
N7 N 0.5044(2) 0.77396(17) 0.09461(12) 0.0852(17) Uani 1 1 d .
H7A H 0.4911 0.7651 0.1182 0.102 Uiso 1 1 calc R
N8 N 0.03240(17) 0.76018(12) 0.05888(10) 0.0499(11) Uani 1 1 d .
N9 N 0.02075(17) 0.77914(12) 0.09192(10) 0.0464(11) Uani 1 1 d .
C1 C -0.04624(18) 0.44758(14) 0.11683(11) 0.0332(12) Uani 1 1 d .
H1A H -0.0725 0.4238 0.1286 0.040 Uiso 1 1 calc R
C2 C -0.05139(19) 0.45107(14) 0.07504(11) 0.0364(12) Uani 1 1 d .
H2B H -0.0830 0.4310 0.0590 0.044 Uiso 1 1 calc R
C3 C -0.01350(18) 0.48184(13) 0.05507(11) 0.0281(11) Uani 1 1 d .
C4 C 0.03267(18) 0.50977(13) 0.08100(11) 0.0313(11) Uani 1 1 d .
H4A H 0.0630 0.5308 0.0696 0.038 Uiso 1 1 calc R
C5 C 0.03312(18) 0.50600(13) 0.12374(10) 0.0307(11) Uani 1 1 d .
H5B H 0.0631 0.5261 0.1410 0.037 Uiso 1 1 calc R
C6 C -0.01817(19) 0.48643(14) 0.01015(10) 0.0342(12) Uani 1 1 d .
C7 C -0.08597(18) 0.40334(13) 0.24022(11) 0.0245(11) Uani 1 1 d .
C8 C -0.12688(18) 0.35847(14) 0.23780(11) 0.0307(12) Uani 1 1 d .
C9 C -0.1416(2) 0.33527(14) 0.27274(12) 0.0434(13) Uani 1 1 d .
H9B H -0.1267 0.3490 0.2990 0.052 Uiso 1 1 calc R
C10 C -0.1773(2) 0.29270(15) 0.27076(12) 0.0464(14) Uani 1 1 d .
H10A H -0.1867 0.2773 0.2955 0.056 Uiso 1 1 calc R
C11 C -0.1995(2) 0.27227(15) 0.23319(13) 0.0453(14) Uani 1 1 d .
C12 C -0.1849(3) 0.29513(17) 0.19807(14) 0.0837(19) Uani 1 1 d .
H12A H -0.1996 0.2815 0.1717 0.100 Uiso 1 1 calc R
C13 C -0.1494(2) 0.33736(16) 0.20092(13) 0.0649(16) Uani 1 1 d .
H13A H -0.1399 0.3527 0.1762 0.078 Uiso 1 1 calc R
C14 C -0.2857(2) 0.16497(14) 0.25603(12) 0.0414(13) Uani 1 1 d .
C15 C -0.3063(2) 0.14648(14) 0.29179(13) 0.0439(13) Uani 1 1 d .
H15A H -0.2938 0.1623 0.3175 0.053 Uiso 1 1 calc R
C16 C -0.34419(19) 0.10616(14) 0.29012(12) 0.0407(13) Uani 1 1 d .
H16A H -0.3565 0.0932 0.3151 0.049 Uiso 1 1 calc R
C17 C -0.36603(19) 0.08262(13) 0.25313(11) 0.0320(12) Uani 1 1 d .
C18 C -0.34359(18) 0.10117(13) 0.21746(12) 0.0335(12) Uani 1 1 d .
H18A H -0.3560 0.0854 0.1917 0.040 Uiso 1 1 calc R
C19 C -0.3040(2) 0.14164(14) 0.21899(13) 0.0468(14) Uani 1 1 d .
H19A H -0.2891 0.1537 0.1944 0.056 Uiso 1 1 calc R
C20 C -0.41208(17) 0.04018(12) 0.25208(11) 0.0194(10) Uani 1 1 d .
C21 C 0.3127(2) 0.54424(15) 0.21061(12) 0.0481(14) Uani 1 1 d .
H21A H 0.3407 0.5652 0.1972 0.058 Uiso 1 1 calc R
C22 C 0.3152(2) 0.54694(16) 0.25285(12) 0.0482(14) Uani 1 1 d .
H22A H 0.3434 0.5698 0.2683 0.058 Uiso 1 1 calc R
C23 C 0.27451(19) 0.51461(14) 0.27263(11) 0.0342(12) Uani 1 1 d .
C24 C 0.23562(18) 0.48243(14) 0.24795(11) 0.0332(12) Uani 1 1 d .
H24A H 0.2088 0.4597 0.2605 0.040 Uiso 1 1 calc R
C25 C 0.2344(2) 0.48210(14) 0.20612(12) 0.0404(13) Uani 1 1 d .
H25A H 0.2064 0.4595 0.1902 0.048 Uiso 1 1 calc R
C26 C 0.2780(2) 0.51718(16) 0.31788(12) 0.0481(14) Uani 1 1 d .
H26A H 0.3057 0.5413 0.3321 0.058 Uiso 1 1 calc R
C27 C 0.24380(19) 0.48705(14) 0.34014(11) 0.0361(12) Uani 1 1 d .
H27A H 0.2165 0.4627 0.3260 0.043 Uiso 1 1 calc R
C28 C 0.2467(2) 0.49001(14) 0.38512(12) 0.0378(12) Uani 1 1 d .
C29 C 0.2718(3) 0.52962(17) 0.40829(13) 0.0756(19) Uani 1 1 d .
H29A H 0.2895 0.5563 0.3947 0.091 Uiso 1 1 calc R
C30 C 0.2716(3) 0.53123(17) 0.44969(13) 0.0779(19) Uani 1 1 d .
H30A H 0.2849 0.5601 0.4645 0.094 Uiso 1 1 calc R
C31 C 0.2302(2) 0.45238(15) 0.44873(12) 0.0464(14) Uani 1 1 d .
H31A H 0.2156 0.4251 0.4631 0.056 Uiso 1 1 calc R
C32 C 0.2276(2) 0.45023(15) 0.40684(12) 0.0448(13) Uani 1 1 d .
H32A H 0.2127 0.4214 0.3925 0.054 Uiso 1 1 calc R
C33 C 0.34618(18) 0.58060(13) 0.08319(12) 0.0314(12) Uani 1 1 d .
C34 C 0.3873(2) 0.62502(14) 0.08099(13) 0.0435(14) Uani 1 1 d .
C35 C 0.3996(2) 0.64266(15) 0.04240(15) 0.0555(15) Uani 1 1 d .
H35A H 0.3836 0.6253 0.0180 0.067 Uiso 1 1 calc R
C36 C 0.4342(2) 0.68427(17) 0.03977(18) 0.079(2) Uani 1 1 d .
H36A H 0.4415 0.6968 0.0135 0.095 Uiso 1 1 calc R
C37 C 0.4591(2) 0.70877(17) 0.07560(19) 0.080(2) Uani 1 1 d .
C38 C 0.4491(2) 0.69092(17) 0.11463(17) 0.0729(19) Uani 1 1 d .
H38A H 0.4669 0.7076 0.1391 0.087 Uiso 1 1 calc R
C39 C 0.4123(2) 0.64803(15) 0.11688(15) 0.0605(16) Uani 1 1 d .
H39A H 0.4047 0.6351 0.1429 0.073 Uiso 1 1 calc R
C40 C 0.5463(2) 0.82104(15) 0.08361(17) 0.0654(17) Uani 1 1 d .
C41 C 0.5686(2) 0.83265(17) 0.04703(17) 0.0776(19) Uani 1 1 d .
H41A H 0.5575 0.8127 0.0234 0.093 Uiso 1 1 calc R
C42 C 0.6086(2) 0.87475(16) 0.04456(15) 0.0640(16) Uani 1 1 d .
H42A H 0.6225 0.8849 0.0191 0.077 Uiso 1 1 calc R
C43 C 0.62649(19) 0.90051(13) 0.08067(12) 0.0323(12) Uani 1 1 d .
C44 C 0.6015(2) 0.88810(14) 0.11675(13) 0.0475(14) Uani 1 1 d .
H44A H 0.6134 0.9071 0.1409 0.057 Uiso 1 1 calc R
C45 C 0.5610(2) 0.85008(15) 0.11846(14) 0.0559(15) Uani 1 1 d .
H45A H 0.5424 0.8429 0.1432 0.067 Uiso 1 1 calc R
C46 C 0.67308(18) 0.94333(13) 0.07940(12) 0.0306(12) Uani 1 1 d .
C47 C 0.17699(18) 0.58146(13) 0.07120(12) 0.0273(11) Uani 1 1 d .
C48 C 0.13870(18) 0.62845(13) 0.06895(11) 0.0279(11) Uani 1 1 d .
C49 C 0.11718(19) 0.64957(13) 0.03041(12) 0.0351(12) Uani 1 1 d .
H49A H 0.1256 0.6337 0.0056 0.042 Uiso 1 1 calc R
C50 C 0.08394(19) 0.69325(14) 0.02870(12) 0.0398(13) Uani 1 1 d .
H50A H 0.0700 0.7080 0.0027 0.048 Uiso 1 1 calc R
C51 C 0.0707(2) 0.71584(14) 0.06460(12) 0.0394(13) Uani 1 1 d .
C52 C 0.0919(2) 0.69454(15) 0.10284(12) 0.0494(14) Uani 1 1 d .
H52A H 0.0832 0.7102 0.1276 0.059 Uiso 1 1 calc R
C53 C 0.1251(2) 0.65145(14) 0.10458(12) 0.0391(13) Uani 1 1 d .
H53A H 0.1391 0.6370 0.1307 0.047 Uiso 1 1 calc R
C54 C -0.0200(2) 0.82115(14) 0.08637(13) 0.0411(13) Uani 1 1 d .
C55 C -0.0481(3) 0.83842(18) 0.04887(15) 0.0836(19) Uani 1 1 d .
H55A H -0.0396 0.8224 0.0242 0.100 Uiso 1 1 calc R
C56 C -0.0892(3) 0.87928(18) 0.04662(15) 0.0836(19) Uani 1 1 d .
H56A H -0.1086 0.8913 0.0206 0.100 Uiso 1 1 calc R
C57 C -0.10129(18) 0.90211(13) 0.08253(11) 0.0286(11) Uani 1 1 d .
C58 C -0.0728(2) 0.88570(15) 0.11953(14) 0.0551(15) Uani 1 1 d .
H58A H -0.0821 0.9014 0.1442 0.066 Uiso 1 1 calc R
C59 C -0.0290(2) 0.84512(17) 0.12194(15) 0.0615(16) Uani 1 1 d .
H59A H -0.0064 0.8348 0.1478 0.074 Uiso 1 1 calc R
C60 C -0.15009(19) 0.94394(14) 0.08010(12) 0.0350(13) Uani 1 1 d .
O1S O 0.15014(17) 0.64871(11) -0.07129(10) 0.0764(12) Uani 1 1 d .
O2S O 0.3188(4) 0.6408(2) -0.1233(2) 0.234(4) Uani 1 1 d .
N1S N 0.21714(19) 0.71487(13) -0.06799(13) 0.0647(14) Uani 1 1 d .
N2S N 0.3530(4) 0.6652(3) -0.1772(3) 0.244(4) Uani 1 1 d .
C1S C 0.2665(3) 0.69238(19) -0.03944(17) 0.104(2) Uani 1 1 d .
H1SA H 0.2502 0.6607 -0.0313 0.156 Uiso 1 1 calc R
H1SB H 0.2760 0.7130 -0.0149 0.156 Uiso 1 1 calc R
H1SC H 0.3075 0.6879 -0.0524 0.156 Uiso 1 1 calc R
C2S C 0.2309(3) 0.76232(18) -0.08300(16) 0.088(2) Uani 1 1 d .
H2SA H 0.1936 0.7728 -0.1033 0.132 Uiso 1 1 calc R
H2SB H 0.2721 0.7613 -0.0961 0.132 Uiso 1 1 calc R
H2SC H 0.2363 0.7853 -0.0599 0.132 Uiso 1 1 calc R
C3S C 0.1643(2) 0.69073(17) -0.08223(14) 0.0575(16) Uani 1 1 d .
H3SA H 0.1337 0.7061 -0.1027 0.069 Uiso 1 1 calc R
C4S C 0.3311(6) 0.6153(3) -0.2016(3) 0.331(8) Uani 1 1 d .
H4SA H 0.3047 0.5953 -0.1848 0.496 Uiso 1 1 calc R
H4SB H 0.3711 0.5973 -0.2070 0.496 Uiso 1 1 calc R
H4SC H 0.3042 0.6230 -0.2279 0.496 Uiso 1 1 calc R
C5S C 0.3945(6) 0.7120(4) -0.2026(3) 0.331(8) Uani 1 1 d .
H5SA H 0.4019 0.7402 -0.1842 0.497 Uiso 1 1 calc R
H5SB H 0.3666 0.7215 -0.2281 0.497 Uiso 1 1 calc R
H5SC H 0.4376 0.6998 -0.2093 0.497 Uiso 1 1 calc R
C6S C 0.3361(6) 0.6753(4) -0.1356(4) 0.251(6) Uani 1 1 d .
H6SA H 0.3394 0.7058 -0.1219 0.301 Uiso 1 1 calc R
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
N1 Zn1 O1 98.40(10) . .
N1 Zn1 O4 96.42(10) . 3
O1 Zn1 O4 165.05(10) . 3
N1 Zn1 O3 103.48(10) . 4_455
O1 Zn1 O3 90.11(10) . 4_455
O4 Zn1 O3 88.32(10) 3 4_455
N1 Zn1 O2 106.10(10) . 2
O1 Zn1 O2 85.75(10) . 2
O4 Zn1 O2 88.30(9) 3 2
O3 Zn1 O2 150.43(10) 4_455 2
N1 Zn1 Zn1 177.01(8) . 2
O1 Zn1 Zn1 84.56(7) . 2
O4 Zn1 Zn1 80.60(7) 3 2
O3 Zn1 Zn1 76.80(7) 4_455 2
O2 Zn1 Zn1 73.66(7) 2 2
O8 Zn2 O12 87.73(10) 3_445 3_545
O8 Zn2 O6 164.32(10) 3_445 .
O12 Zn2 O6 89.32(10) 3_545 .
O8 Zn2 N4 96.48(11) 3_445 .
O12 Zn2 N4 102.49(11) 3_545 .
O6 Zn2 N4 99.19(11) . .
O8 Zn2 O10 90.05(10) 3_445 .
O12 Zn2 O10 153.63(10) 3_545 .
O6 Zn2 O10 85.77(10) . .
N4 Zn2 O10 103.87(11) . .
O8 Zn2 Zn3 80.34(7) 3_445 .
O12 Zn2 Zn3 77.11(7) 3_545 .
O6 Zn2 Zn3 83.99(7) . .
N4 Zn2 Zn3 176.80(8) . .
O10 Zn2 Zn3 76.61(7) . .
O11 Zn3 O5 91.14(11) 3_545 .
O11 Zn3 N5 97.32(11) 3_545 6_565
O5 Zn3 N5 101.37(11) . 6_565
O11 Zn3 O7 87.83(11) 3_545 3_445
O5 Zn3 O7 153.65(10) . 3_445
N5 Zn3 O7 104.88(11) 6_565 3_445
O11 Zn3 O9 164.51(10) 3_545 .
O5 Zn3 O9 84.70(10) . .
N5 Zn3 O9 98.13(11) 6_565 .
O7 Zn3 O9 89.32(10) 3_445 .
O11 Zn3 Zn2 82.32(8) 3_545 .
O5 Zn3 Zn2 74.64(8) . .
N5 Zn3 Zn2 175.97(9) 6_565 .
O7 Zn3 Zn2 79.13(7) 3_445 .
O9 Zn3 Zn2 82.19(7) . .
C7 O1 Zn1 121.9(2) . .
C7 O2 Zn1 133.4(2) . 2
C20 O3 Zn1 131.0(2) . 4_445
C20 O4 Zn1 124.6(2) . 3_445
C33 O5 Zn3 134.6(3) . .
C33 O6 Zn2 121.6(2) . .
C46 O7 Zn3 127.4(2) . 3
C46 O8 Zn2 126.8(2) . 3
C47 O9 Zn3 123.1(2) . .
C47 O10 Zn2 131.5(2) . .
C60 O11 Zn3 125.2(3) . 3_455
C60 O12 Zn2 130.1(2) . 3_455
C1 N1 C5 116.1(3) . .
C1 N1 Zn1 122.7(2) . .
C5 N1 Zn1 121.2(2) . .
N3 N2 C11 114.0(3) . .
N2 N3 C14 115.1(3) . .
C25 N4 C21 118.4(3) . .
C25 N4 Zn2 120.9(2) . .
C21 N4 Zn2 120.8(3) . .
C31 N5 C30 119.0(3) . .
C31 N5 Zn3 119.8(3) . 6_566
C30 N5 Zn3 121.1(3) . 6_566
N7 N6 C37 100.6(5) . .
N6 N7 C40 100.3(4) . .
N9 N8 C51 113.4(3) . .
N8 N9 C54 113.5(3) . .
N1 C1 C2 123.3(4) . .
C1 C2 C3 123.1(4) . .
C2 C3 C4 115.0(3) . .
C2 C3 C6 124.3(3) . .
C4 C3 C6 120.8(3) . .
C5 C4 C3 118.8(3) . .
N1 C5 C4 123.5(3) . .
C6 C6 C3 126.5(4) 5_565 .
O1 C7 O2 125.1(3) . .
O1 C7 C8 117.2(3) . .
O2 C7 C8 117.7(3) . .
C13 C8 C9 116.9(4) . .
C13 C8 C7 121.7(4) . .
C9 C8 C7 121.3(3) . .
C8 C9 C10 121.6(4) . .
C11 C10 C9 120.2(4) . .
C10 C11 C12 118.6(4) . .
C10 C11 N2 124.3(4) . .
C12 C11 N2 117.1(4) . .
C13 C12 C11 120.0(4) . .
C12 C13 C8 122.7(4) . .
C19 C14 C15 119.4(4) . .
C19 C14 N3 124.2(4) . .
C15 C14 N3 116.3(3) . .
C16 C15 C14 119.9(4) . .
C15 C16 C17 122.5(4) . .
C16 C17 C18 116.8(3) . .
C16 C17 C20 121.0(3) . .
C18 C17 C20 122.2(3) . .
C19 C18 C17 121.0(4) . .
C18 C19 C14 120.3(4) . .
O3 C20 O4 125.7(3) . .
O3 C20 C17 118.4(3) . .
O4 C20 C17 115.9(3) . .
N4 C21 C22 122.8(4) . .
C21 C22 C23 118.0(4) . .
C24 C23 C22 117.3(3) . .
C24 C23 C26 124.9(4) . .
C22 C23 C26 117.9(3) . .
C25 C24 C23 122.0(4) . .
N4 C25 C24 121.6(4) . .
C27 C26 C23 123.2(4) . .
C26 C27 C28 123.1(4) . .
C32 C28 C29 116.7(4) . .
C32 C28 C27 119.3(4) . .
C29 C28 C27 123.9(4) . .
C30 C29 C28 121.7(4) . .
C29 C30 N5 120.1(4) . .
N5 C31 C32 122.2(4) . .
C31 C32 C28 120.0(4) . .
O6 C33 O5 124.0(4) . .
O6 C33 C34 119.0(3) . .
O5 C33 C34 116.9(4) . .
C39 C34 C35 121.4(4) . .
C39 C34 C33 119.2(4) . .
C35 C34 C33 119.4(4) . .
C36 C35 C34 120.1(5) . .
C35 C36 C37 119.7(5) . .
C36 C37 C38 121.1(5) . .
C36 C37 N6 110.3(5) . .
C38 C37 N6 128.6(5) . .
C39 C38 C37 118.6(5) . .
C34 C39 C38 119.1(5) . .
C41 C40 C45 121.3(4) . .
C41 C40 N7 128.4(4) . .
C45 C40 N7 110.2(4) . .
C40 C41 C42 119.4(5) . .
C43 C42 C41 117.4(4) . .
C42 C43 C44 121.0(4) . .
C42 C43 C46 118.3(4) . .
C44 C43 C46 120.7(3) . .
C45 C44 C43 121.3(4) . .
C44 C45 C40 119.2(4) . .
O7 C46 O8 125.9(4) . .
O7 C46 C43 117.7(3) . .
O8 C46 C43 116.4(3) . .
O10 C47 O9 124.9(3) . .
O10 C47 C48 117.5(3) . .
O9 C47 C48 117.6(3) . .
C53 C48 C49 119.5(3) . .
C53 C48 C47 120.5(3) . .
C49 C48 C47 120.0(3) . .
C50 C49 C48 119.6(4) . .
C49 C50 C51 120.3(4) . .
C50 C51 C52 119.9(4) . .
C50 C51 N8 115.3(3) . .
C52 C51 N8 124.8(4) . .
C53 C52 C51 119.9(4) . .
C52 C53 C48 120.8(4) . .
C59 C54 C55 120.5(4) . .
C59 C54 N9 114.9(4) . .
C55 C54 N9 124.6(4) . .
C54 C55 C56 120.4(4) . .
C57 C56 C55 119.3(4) . .
C58 C57 C56 120.5(4) . .
C58 C57 C60 120.4(4) . .
C56 C57 C60 119.0(4) . .
C57 C58 C59 120.4(4) . .
C54 C59 C58 118.6(4) . .
O11 C60 O12 125.2(4) . .
O11 C60 C57 117.2(4) . .
O12 C60 C57 117.5(3) . .
C3S N1S C1S 119.5(4) . .
C3S N1S C2S 122.0(4) . .
C1S N1S C2S 118.2(4) . .
C6S N2S C4S 122.4(8) . .
C6S N2S C5S 117.7(7) . .
C4S N2S C5S 119.7(8) . .
O1S C3S N1S 125.3(4) . .
O2S C6S N2S 107.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.010(3) .
Zn1 O1 2.011(2) .
Zn1 O4 2.024(2) 3
Zn1 O3 2.034(2) 4_455
Zn1 O2 2.075(2) 2
Zn1 Zn1 3.0036(8) 2
Zn2 O8 2.009(2) 3_445
Zn2 O12 2.024(2) 3_545
Zn2 O6 2.034(3) .
Zn2 N4 2.035(3) .
Zn2 O10 2.045(2) .
Zn2 Zn3 2.9583(6) .
Zn3 O11 1.994(3) 3_545
Zn3 O5 2.026(3) .
Zn3 N5 2.037(3) 6_565
Zn3 O7 2.040(3) 3_445
Zn3 O9 2.050(2) .
O1 C7 1.251(4) .
O2 C7 1.272(4) .
O2 Zn1 2.075(2) 2
O3 C20 1.220(4) .
O3 Zn1 2.034(2) 4_445
O4 C20 1.274(4) .
O4 Zn1 2.024(2) 3_445
O5 C33 1.259(4) .
O6 C33 1.248(4) .
O7 C46 1.249(4) .
O7 Zn3 2.040(3) 3
O8 C46 1.264(4) .
O8 Zn2 2.009(2) 3
O9 C47 1.250(4) .
O10 C47 1.241(4) .
O11 C60 1.250(4) .
O11 Zn3 1.994(3) 3_455
O12 C60 1.274(4) .
O12 Zn2 2.024(2) 3_455
N1 C1 1.314(4) .
N1 C5 1.348(4) .
N2 N3 1.220(4) .
N2 C11 1.426(5) .
N3 C14 1.438(5) .
N4 C25 1.328(5) .
N4 C21 1.372(5) .
N5 C31 1.333(5) .
N5 C30 1.363(5) .
N5 Zn3 2.037(3) 6_566
N6 N7 1.087(5) .
N6 C37 1.576(6) .
N7 C40 1.610(6) .
N8 N9 1.244(4) .
N8 C51 1.443(5) .
N9 C54 1.417(5) .
C1 C2 1.356(5) .
C2 C3 1.358(5) .
C3 C4 1.406(5) .
C3 C6 1.461(5) .
C4 C5 1.395(5) .
C6 C6 1.284(7) 5_565
C7 C8 1.481(5) .
C8 C13 1.362(5) .
C8 C9 1.369(5) .
C9 C10 1.372(5) .
C10 C11 1.371(5) .
C11 C12 1.369(6) .
C12 C13 1.361(6) .
C14 C19 1.377(5) .
C14 C15 1.381(5) .
C15 C16 1.343(5) .
C16 C17 1.392(5) .
C17 C18 1.394(5) .
C17 C20 1.489(5) .
C18 C19 1.367(5) .
C21 C22 1.373(5) .
C22 C23 1.417(5) .
C23 C24 1.375(5) .
C23 C26 1.469(5) .
C24 C25 1.361(5) .
C26 C27 1.345(5) .
C27 C28 1.462(5) .
C28 C32 1.383(5) .
C28 C29 1.385(6) .
C29 C30 1.350(6) .
C31 C32 1.361(5) .
C33 C34 1.483(5) .
C34 C39 1.370(6) .
C34 C35 1.398(6) .
C35 C36 1.348(6) .
C36 C37 1.388(7) .
C37 C38 1.401(7) .
C38 C39 1.400(6) .
C40 C41 1.362(7) .
C40 C45 1.390(6) .
C41 C42 1.419(6) .
C42 C43 1.383(5) .
C43 C44 1.378(5) .
C43 C46 1.510(5) .
C44 C45 1.331(5) .
C47 C48 1.502(5) .
C48 C53 1.379(5) .
C48 C49 1.403(5) .
C49 C50 1.373(5) .
C50 C51 1.379(5) .
C51 C52 1.396(5) .
C52 C53 1.358(5) .
C54 C59 1.365(6) .
C54 C55 1.368(6) .
C55 C56 1.392(6) .
C56 C57 1.376(6) .
C57 C58 1.348(5) .
C57 C60 1.509(5) .
C58 C59 1.419(6) .
O1S C3S 1.253(5) .
O2S C6S 1.104(13) .
N1S C3S 1.292(5) .
N1S C1S 1.419(6) .
N1S C2S 1.432(6) .
N2S C6S 1.463(13) .
N2S C4S 1.621(11) .
N2S C5S 1.791(13) .
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 -0.009 -0.007 -0.002 6634.7 2142.9
