#------------------------------------------------------------------------------
#$Date: 2016-03-26 04:00:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180205 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/99/7109993.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_7109993
loop_
_publ_author_name
'Wen-Yang Gao'
'Rong Cai'
'Le Meng'
'Lukasz Wojtas'
'Wei Zhou'
'Taner Yildirim'
'Xiaodong Shi'
'Shengqian Ma'
_publ_section_title
;
 Quest for a highly connected robust porous metal-organic framework on the
 basis of a bifunctional linear linker and a rare heptanuclear zinc
 cluster
;
_journal_name_full               Chem.Commun.
_journal_page_first              10516
_journal_paper_doi               10.1039/c3cc45986a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         '(Zn7O5(C9H5N3O2)3)2 Zn4O(C9H5N3O2)6'
_chemical_formula_sum            'C108 H60 N36 O35 Zn18'
_chemical_formula_weight         3598.58
_chemical_melting_point          ?
_chemical_name_common            MTAF-4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   20.1753(4)
_cell_length_b                   20.1753(4)
_cell_length_c                   25.0329(6)
_cell_measurement_temperature    228(2)
_cell_volume                     8824.3(3)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41223
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         68.36
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.7423
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2995
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1345P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                2243
_reflns_number_total             2995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45986a.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'Not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               7109993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.6667 0.3333 0.2500 0.0368(4) Uani 1 12 d S . .
Zn2 Zn 0.56222(4) 0.281112(19) 0.36305(2) 0.0496(3) Uani 1 2 d S . .
Zn3 Zn 0.0000 0.0000 0.42536(13) 0.0266(7) Uani 0.25 6 d SP . .
Zn4 Zn 0.05241(6) 0.10482(11) 0.47210(9) 0.0365(5) Uani 0.25 2 d SP . .
O2 O 0.0000 0.0000 0.5000 0.026(2) Uani 0.50 12 d SP . .
O4 O 0.6667 0.3333 0.33326(17) 0.0350(10) Uani 1 6 d S . .
O6A O 0.4365(11) 0.2350(14) 0.4001(8) 0.151(8) Uiso 0.25 1 d P A -1
O3 O 0.1740(7) 0.0870(3) 0.4680(5) 0.064(4) Uani 0.25 2 d SPD . .
O1 O 0.1427(8) 0.1278(9) 0.4320(7) 0.112(6) Uani 0.25 1 d P . .
O8 O 0.1019(6) 0.0510(3) 0.3946(5) 0.053(3) Uani 0.25 2 d SPDU . .
C9 C 0.1665(5) 0.0833(3) 0.4188(4) 0.068(3) Uani 0.50 2 d SPD . .
C3 C 0.2364(5) 0.1182(3) 0.3829(4) 0.068(3) Uani 0.50 2 d SPD . .
C5 C 0.3645(5) 0.1823(3) 0.3177(4) 0.061(3) Uani 0.50 2 d SPD . .
C2 C 0.4303(2) 0.21517(12) 0.2776(2) 0.0596(13) Uani 1 2 d S . .
H2 H 0.3876 0.1938 0.2998 0.072 Uiso 0.50 2 d SPR . .
N5 N 0.5469(3) 0.27344(13) 0.2500 0.0409(12) Uani 1 4 d S . .
N7 N 0.50339(19) 0.25169(10) 0.29352(14) 0.0446(9) Uani 1 2 d S . .
C4 C 0.3019(7) 0.1800(8) 0.3995(7) 0.099(8) Uani 0.25 1 d PDU B -1
H4 H 0.3048 0.2013 0.4335 0.118 Uiso 0.25 1 calc PR B -1
C10 C 0.3644(8) 0.2112(10) 0.3660(6) 0.101(8) Uani 0.25 1 d PDU B -1
H10 H 0.4093 0.2550 0.3775 0.121 Uiso 0.25 1 calc PR B -1
C12 C 0.2992(8) 0.1160(9) 0.3034(7) 0.138(12) Uani 0.25 1 d PDU B -1
H12 H 0.2980 0.0912 0.2713 0.165 Uiso 0.25 1 calc PR B -1
C13 C 0.2353(8) 0.0855(9) 0.3358(6) 0.136(12) Uani 0.25 1 d PDU B -1
H13 H 0.1904 0.0413 0.3249 0.163 Uiso 0.25 1 calc PR B -1
O5 O 0.4605(6) 0.6499(6) 0.6009(6) 0.125(4) Uani 0.50 1 d PDU . .
C11 C 0.4180(4) 0.5820(4) 0.5867(5) 0.130(8) Uani 0.50 2 d SPDU . .
C1 C 0.5494(2) 0.4506(2) 0.4499(3) 0.109(3) Uani 1 2 d SD . .
C6 C 0.5584(5) 0.5584(5) 0.5000 0.166(5) Uani 1 2 d SDU . .
H6 H 0.6095 0.5875 0.4884 0.199 Uiso 0.50 1 calc PR . .
C7 C 0.5157(3) 0.4843(3) 0.4837(4) 0.111(6) Uani 0.50 2 d SPDU . .
C8 C 0.5289(9) 0.5916(9) 0.5327(3) 0.175(9) Uani 0.50 1 d PD . .
H8 H 0.5601 0.6425 0.5440 0.211 Uiso 0.50 1 calc PR . .
N1 N 0.5672(6) 0.3670(5) 0.4067(6) 0.080(3) Uani 0.50 1 d PD . .
N6A N 0.5165(5) 0.3750(6) 0.4333(3) 0.087(3) Uani 0.25 1 d P . .
C6A C 0.5165(5) 0.3750(6) 0.4333(3) 0.087(3) Uani 0.25 1 d P . .
H6A H 0.4660 0.3362 0.4401 0.104 Uiso 0.25 1 calc PR A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'
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
O4 Zn1 O4 180.0 . 14_666
O4 Zn1 N5 90.0 . 3_655
O4 Zn1 N5 90.0 14_666 3_655
O4 Zn1 N5 90.000(1) . .
O4 Zn1 N5 89.999(1) 14_666 .
N5 Zn1 N5 120.0 3_655 .
O4 Zn1 N5 90.000(1) . 14_666
O4 Zn1 N5 89.999(1) 14_666 14_666
N5 Zn1 N5 120.000(1) 3_655 14_666
N5 Zn1 N5 120.000(1) . 14_666
O5 Zn2 O5 117.4(8) 8_656 13_666
O5 Zn2 O4 111.9(3) 8_656 .
O5 Zn2 O4 111.9(3) 13_666 .
O5 Zn2 N1 15.0(5) 8_656 20
O5 Zn2 N1 117.8(3) 13_666 20
O4 Zn2 N1 99.5(3) . 20
O5 Zn2 N1 117.8(3) 8_656 .
O5 Zn2 N1 15.0(5) 13_666 .
O4 Zn2 N1 99.5(3) . .
N1 Zn2 N1 113.8(7) 20 .
O5 Zn2 N7 107.7(4) 8_656 .
O5 Zn2 N7 107.7(4) 13_666 .
O4 Zn2 N7 98.34(15) . .
N1 Zn2 N7 119.4(4) 20 .
N1 Zn2 N7 119.4(4) . .
O5 Zn2 O6A 60.4(6) 8_656 20
O5 Zn2 O6A 75.3(7) 13_666 20
O4 Zn2 O6A 171.9(6) . 20
N1 Zn2 O6A 73.3(6) 20 20
N1 Zn2 O6A 87.0(6) . 20
N7 Zn2 O6A 82.4(5) . 20
O5 Zn2 O6A 75.3(7) 8_656 .
O5 Zn2 O6A 60.4(6) 13_666 .
O4 Zn2 O6A 171.9(6) . .
N1 Zn2 O6A 87.0(6) 20 .
N1 Zn2 O6A 73.3(6) . .
N7 Zn2 O6A 82.4(5) . .
O6A Zn2 O6A 16.2(12) 20 .
O2 Zn3 O8 113.4(4) . 5
O2 Zn3 O8 113.4(4) . 3
O8 Zn3 O8 105.3(4) 5 3
O2 Zn3 O8 113.4(4) . .
O8 Zn3 O8 105.3(4) 5 .
O8 Zn3 O8 105.3(4) 3 .
O2 Zn3 Zn4 57.43(9) . .
O8 Zn3 Zn4 170.8(4) 5 .
O8 Zn3 Zn4 80.0(3) 3 .
O8 Zn3 Zn4 80.0(3) . .
O2 Zn3 Zn4 57.43(9) . 3
O8 Zn3 Zn4 80.0(3) 5 3
O8 Zn3 Zn4 80.0(3) 3 3
O8 Zn3 Zn4 170.8(4) . 3
Zn4 Zn3 Zn4 93.74(13) . 3
O2 Zn3 Zn4 57.43(9) . 5
O8 Zn3 Zn4 80.0(3) 5 5
O8 Zn3 Zn4 170.8(4) 3 5
O8 Zn3 Zn4 80.0(3) . 5
Zn4 Zn3 Zn4 93.74(13) . 5
Zn4 Zn3 Zn4 93.75(13) 3 5
O2 Zn3 Zn4 35.51(5) . 15_556
O8 Zn3 Zn4 126.1(3) 5 15_556
O8 Zn3 Zn4 126.1(3) 3 15_556
O8 Zn3 Zn4 77.8(4) . 15_556
Zn4 Zn3 Zn4 46.92(7) . 15_556
Zn4 Zn3 Zn4 92.94(12) 3 15_556
Zn4 Zn3 Zn4 46.93(7) 5 15_556
O2 Zn3 Zn4 35.51(5) . 17_556
O8 Zn3 Zn4 126.1(3) 5 17_556
O8 Zn3 Zn4 77.8(4) 3 17_556
O8 Zn3 Zn4 126.1(3) . 17_556
Zn4 Zn3 Zn4 46.92(7) . 17_556
Zn4 Zn3 Zn4 46.93(7) 3 17_556
Zn4 Zn3 Zn4 92.94(12) 5 17_556
Zn4 Zn3 Zn4 60.40(8) 15_556 17_556
O2 Zn3 Zn4 35.51(5) . 13_556
O8 Zn3 Zn4 77.8(4) 5 13_556
O8 Zn3 Zn4 126.1(3) 3 13_556
O8 Zn3 Zn4 126.1(3) . 13_556
Zn4 Zn3 Zn4 92.94(12) . 13_556
Zn4 Zn3 Zn4 46.93(7) 3 13_556
Zn4 Zn3 Zn4 46.93(7) 5 13_556
Zn4 Zn3 Zn4 60.40(8) 15_556 13_556
Zn4 Zn3 Zn4 60.40(8) 17_556 13_556
O1 Zn4 O1 111.6(12) . 19
O1 Zn4 O3 106.0(6) . 17_556
O1 Zn4 O3 106.0(6) 19 17_556
O1 Zn4 O2 112.4(5) . .
O1 Zn4 O2 112.4(5) 19 .
O3 Zn4 O2 108.0(4) 17_556 .
O1 Zn4 Zn3 84.0(5) . .
O1 Zn4 Zn3 84.0(5) 19 .
O3 Zn4 Zn3 161.5(4) 17_556 .
O2 Zn4 Zn3 53.44(9) . .
O1 Zn4 Zn4 80.2(6) . 15_556
O1 Zn4 Zn4 165.7(5) 19 15_556
O3 Zn4 Zn4 77.1(3) 17_556 15_556
O2 Zn4 Zn4 54.02(3) . 15_556
Zn3 Zn4 Zn4 89.51(7) . 15_556
O1 Zn4 Zn4 165.7(5) . 17_556
O1 Zn4 Zn4 80.2(6) 19 17_556
O3 Zn4 Zn4 77.1(3) 17_556 17_556
O2 Zn4 Zn4 54.02(3) . 17_556
Zn3 Zn4 Zn4 89.51(7) . 17_556
Zn4 Zn4 Zn4 87.04(14) 15_556 17_556
O1 Zn4 Zn3 123.1(6) . 13_556
O1 Zn4 Zn3 123.1(6) 19 13_556
O3 Zn4 Zn3 74.4(4) 17_556 13_556
O2 Zn4 Zn3 33.62(5) . 13_556
Zn3 Zn4 Zn3 87.06(12) . 13_556
Zn4 Zn4 Zn3 43.57(7) 15_556 13_556
Zn4 Zn4 Zn3 43.57(7) 17_556 13_556
Zn3 O2 Zn3 180.0 . 13_556
Zn3 O2 Zn4 69.13(7) . .
Zn3 O2 Zn4 110.87(7) 13_556 .
Zn3 O2 Zn4 110.87(7) . 15_556
Zn3 O2 Zn4 69.13(7) 13_556 15_556
Zn4 O2 Zn4 71.97(7) . 15_556
Zn3 O2 Zn4 69.13(7) . 3
Zn3 O2 Zn4 110.87(7) 13_556 3
Zn4 O2 Zn4 108.03(7) . 3
Zn4 O2 Zn4 180.0 15_556 3
Zn3 O2 Zn4 110.87(7) . 13_556
Zn3 O2 Zn4 69.13(7) 13_556 13_556
Zn4 O2 Zn4 179.999(1) . 13_556
Zn4 O2 Zn4 108.03(7) 15_556 13_556
Zn4 O2 Zn4 71.97(7) 3 13_556
Zn3 O2 Zn4 110.87(7) . 17_556
Zn3 O2 Zn4 69.13(7) 13_556 17_556
Zn4 O2 Zn4 71.97(7) . 17_556
Zn4 O2 Zn4 108.03(7) 15_556 17_556
Zn4 O2 Zn4 71.97(7) 3 17_556
Zn4 O2 Zn4 108.03(7) 13_556 17_556
Zn3 O2 Zn4 69.13(7) . 5
Zn3 O2 Zn4 110.87(7) 13_556 5
Zn4 O2 Zn4 108.03(7) . 5
Zn4 O2 Zn4 71.97(7) 15_556 5
Zn4 O2 Zn4 108.03(7) 3 5
Zn4 O2 Zn4 71.97(7) 13_556 5
Zn4 O2 Zn4 180.00(12) 17_556 5
Zn2 O4 Zn2 106.58(13) 3_655 5_665
Zn2 O4 Zn2 106.58(13) 3_655 .
Zn2 O4 Zn2 106.58(13) 5_665 .
Zn2 O4 Zn1 112.23(12) 3_655 .
Zn2 O4 Zn1 112.23(12) 5_665 .
Zn2 O4 Zn1 112.23(12) . .
C9 O3 O1 52.0(7) . 20
C9 O3 O1 52.0(7) . .
O1 O3 O1 94.3(14) 20 .
C9 O3 Zn4 135.1(10) . 15_556
O1 O3 Zn4 103.4(7) 20 15_556
O1 O3 Zn4 103.4(7) . 15_556
C9 O1 O3 51.0(9) . .
C9 O1 O8 50.5(8) . .
O3 O1 O8 88.6(9) . .
C9 O1 Zn4 128.3(11) . .
O3 O1 Zn4 99.0(10) . .
O8 O1 Zn4 95.9(7) . .
C9 O8 O1 49.2(7) . 20
C9 O8 O1 49.2(7) . .
O1 O8 O1 88.2(15) 20 .
C9 O8 Zn3 128.5(9) . .
O1 O8 Zn3 100.0(6) 20 .
O1 O8 Zn3 100.0(6) . .
O3 C9 O1 76.9(11) . 20
O3 C9 O1 76.9(11) . .
O1 C9 O1 130.0(15) 20 .
O3 C9 O8 124.2(11) . .
O1 C9 O8 80.3(9) 20 .
O1 C9 O8 80.3(9) . .
O3 C9 C3 120.4(10) . .
O1 C9 C3 115.0(7) 20 .
O1 C9 C3 115.0(7) . .
O8 C9 C3 115.4(10) . .
C13 C3 C13 57.7(14) 20 .
C13 C3 C4 94.2(12) 20 .
C13 C3 C4 119.4(11) . .
C13 C3 C4 119.4(11) 20 20
C13 C3 C4 94.2(12) . 20
C4 C3 C4 51.3(16) . 20
C13 C3 C9 120.5(9) 20 .
C13 C3 C9 120.5(9) . .
C4 C3 C9 119.9(9) . .
C4 C3 C9 119.9(9) 20 .
C10 C5 C10 51.7(18) . 20
C10 C5 C12 116.6(11) . .
C10 C5 C12 91.0(12) 20 .
C10 C5 C12 91.0(12) . 20
C10 C5 C12 116.6(11) 20 20
C12 C5 C12 59.1(16) . 20
C10 C5 C2 126.4(9) . .
C10 C5 C2 126.4(9) 20 .
C12 C5 C2 117.0(9) . .
C12 C5 C2 117.0(9) 20 .
C10 C5 H2 132.1 . .
C10 C5 H2 132.1 20 .
C12 C5 H2 111.2 . .
C12 C5 H2 111.2 20 .
C2 C5 H2 6.9 . .
N7 C2 C2 107.4(3) . 16_556
N7 C2 C5 121.5(6) . .
C2 C2 C5 131.1(4) 16_556 .
N7 C2 H2 126.0 . .
C2 C2 H2 126.6 16_556 .
C5 C2 H2 4.5 . .
N7 N5 N7 110.2(4) . 16_556
N7 N5 Zn1 124.9(2) . .
N7 N5 Zn1 124.9(2) 16_556 .
N5 N7 C2 107.5(4) . .
N5 N7 Zn2 114.5(3) . .
C2 N7 Zn2 137.9(3) . .
C3 C4 C10 118.9(13) . .
C3 C4 H4 120.5 . .
C10 C4 H4 120.5 . .
C5 C10 C4 123.4(14) . .
C5 C10 H10 118.3 . .
C4 C10 H10 118.3 . .
C5 C12 C13 120.6(14) . .
C5 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C3 C13 C12 120.9(14) . .
C3 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
N1 O5 C6A 89(4) 13_666 13_666
N1 O5 N6A 89(4) 13_666 13_666
C6A O5 N6A 0.0(10) 13_666 13_666
N1 O5 C11 42(3) 13_666 .
C6A O5 C11 62.3(9) 13_666 .
N6A O5 C11 62.3(9) 13_666 .
N1 O5 N1 22.3(16) 13_666 9_556
C6A O5 N1 89.0(12) 13_666 9_556
N6A O5 N1 89.0(12) 13_666 9_556
C11 O5 N1 29.1(9) . 9_556
N1 O5 Zn2 95(4) 13_666 13_666
C6A O5 Zn2 159.1(11) 13_666 13_666
N6A O5 Zn2 159.1(11) 13_666 13_666
C11 O5 Zn2 130.8(11) . 13_666
N1 O5 Zn2 101.8(12) 9_556 13_666
N1 C11 N1 91(2) 9_556 13_666
N1 C11 O5 22.2(13) 9_556 21_665
N1 C11 O5 110.1(15) 13_666 21_665
N1 C11 O5 110.1(15) 9_556 .
N1 C11 O5 22.2(13) 13_666 .
O5 C11 O5 126.0(18) 21_665 .
N1 C11 C6A 70.4(10) 9_556 9_556
N1 C11 C6A 153.7(17) 13_666 9_556
O5 C11 C6A 56.8(8) 21_665 9_556
O5 C11 C6A 172.9(8) . 9_556
N1 C11 N6A 70.4(10) 9_556 9_556
N1 C11 N6A 153.7(17) 13_666 9_556
O5 C11 N6A 56.8(8) 21_665 9_556
O5 C11 N6A 172.9(8) . 9_556
C6A C11 N6A 0.0(15) 9_556 9_556
N1 C11 N6A 153.7(17) 9_556 13_666
N1 C11 N6A 70.4(10) 13_666 13_666
O5 C11 N6A 172.9(8) 21_665 13_666
O5 C11 N6A 56.8(8) . 13_666
C6A C11 N6A 119.6(15) 9_556 13_666
N6A C11 N6A 119.6(15) 9_556 13_666
N1 C11 C6A 153.7(17) 9_556 13_666
N1 C11 C6A 70.4(10) 13_666 13_666
O5 C11 C6A 172.9(8) 21_665 13_666
O5 C11 C6A 56.8(8) . 13_666
C6A C11 C6A 119.6(15) 9_556 13_666
N6A C11 C6A 119.6(15) 9_556 13_666
N6A C11 C6A 0.0(9) 13_666 13_666
N1 C11 C1 129.7(13) 9_556 9_556
N1 C11 C1 129.7(13) 13_666 9_556
O5 C11 C1 117.0(9) 21_665 9_556
O5 C11 C1 117.0(9) . 9_556
C6A C11 C1 60.6(8) 9_556 9_556
N6A C11 C1 60.6(8) 9_556 9_556
N6A C11 C1 60.6(8) 13_666 9_556
C6A C11 C1 60.6(8) 13_666 9_556
N1 C11 C1 129.7(13) 9_556 13_666
N1 C11 C1 129.7(13) 13_666 13_666
O5 C11 C1 117.0(9) 21_665 13_666
O5 C11 C1 117.0(9) . 13_666
C6A C11 C1 60.6(8) 9_556 13_666
N6A C11 C1 60.6(8) 9_556 13_666
N6A C11 C1 60.6(8) 13_666 13_666
C6A C11 C1 60.6(8) 13_666 13_666
C1 C11 C1 0.0(5) 9_556 13_666
C6A C1 N6A 103.9(7) 21_665 .
C6A C1 N6A 0.001(2) 21_665 21_665
N6A C1 N6A 103.9(7) . 21_665
C6A C1 C8 70.1(6) 21_665 9_556
N6A C1 C8 173.4(7) . 9_556
N6A C1 C8 70.1(6) 21_665 9_556
C6A C1 C8 173.4(7) 21_665 13_666
N6A C1 C8 70.1(6) . 13_666
N6A C1 C8 173.4(7) 21_665 13_666
C8 C1 C8 115.7(11) 9_556 13_666
C6A C1 C7 127.8(4) 21_665 .
N6A C1 C7 127.8(4) . .
N6A C1 C7 127.8(4) 21_665 .
C8 C1 C7 57.8(6) 9_556 .
C8 C1 C7 57.8(6) 13_666 .
C6A C1 C7 127.8(4) 21_665 21_665
N6A C1 C7 127.8(4) . 21_665
N6A C1 C7 127.8(4) 21_665 21_665
C8 C1 C7 57.8(6) 9_556 21_665
C8 C1 C7 57.8(6) 13_666 21_665
C7 C1 C7 0.0(9) . 21_665
C6A C1 C11 52.6(4) 21_665 13_666
N6A C1 C11 52.6(4) . 13_666
N6A C1 C11 52.6(4) 21_665 13_666
C8 C1 C11 122.1(6) 9_556 13_666
C8 C1 C11 122.1(6) 13_666 13_666
C7 C1 C11 176.9(7) . 13_666
C7 C1 C11 176.9(7) 21_665 13_666
C7 C6 C8 121.6(12) . .
C7 C6 H6 119.2 . .
C8 C6 H6 119.2 . .
C7 C7 C6 0.0(2) 21_665 .
C7 C7 C6 0.0(6) 21_665 21_665
C6 C7 C6 119.8(11) . 21_665
C7 C7 C7 0(10) 21_665 9_556
C6 C7 C7 59.9(6) . 9_556
C6 C7 C7 59.9(6) 21_665 9_556
C7 C7 C7 0(10) 21_665 13_666
C6 C7 C7 59.9(6) . 13_666
C6 C7 C7 59.9(6) 21_665 13_666
C7 C7 C7 0.0(9) 9_556 13_666
C7 C7 C8 0(10) 21_665 13_666
C6 C7 C8 179.2(12) . 13_666
C6 C7 C8 59.5(5) 21_665 13_666
C7 C7 C8 119.4(7) 9_556 13_666
C7 C7 C8 119.4(7) 13_666 13_666
C7 C7 C8 0(10) 21_665 9_556
C6 C7 C8 59.5(5) . 9_556
C6 C7 C8 179.2(13) 21_665 9_556
C7 C7 C8 119.4(7) 9_556 9_556
C7 C7 C8 119.4(7) 13_666 9_556
C8 C7 C8 121.2(14) 13_666 9_556
C7 C7 C1 0(10) 21_665 .
C6 C7 C1 120.1(6) . .
C6 C7 C1 120.1(6) 21_665 .
C7 C7 C1 179.2(8) 9_556 .
C7 C7 C1 179.2(8) 13_666 .
C8 C7 C1 60.6(7) 13_666 .
C8 C7 C1 60.6(7) 9_556 .
C6 C8 C1 120.6(12) . 9_556
C6 C8 H8 119.7 . .
C1 C8 H8 119.7 9_556 .
O5 N1 C11 115(4) 13_666 13_666
O5 N1 N6A 67(3) 13_666 .
C11 N1 N6A 67.0(15) 13_666 .
O5 N1 N1 149(2) 13_666 21_665
C11 N1 N1 44.5(12) 13_666 21_665
N6A N1 N1 109.4(6) . 21_665
O5 N1 O5 141(3) 13_666 9_556
C11 N1 O5 40.8(8) 13_666 9_556
N6A N1 O5 107.4(14) . 9_556
N1 N1 O5 8.6(8) 21_665 9_556
O5 N1 Zn2 70(3) 13_666 .
C11 N1 Zn2 154.0(16) 13_666 .
N6A N1 Zn2 133.2(6) . .
N1 N1 Zn2 117.2(3) 21_665 .
O5 N1 Zn2 117.9(13) 9_556 .
O5 N6A C11 60.9(8) 13_666 13_666
O5 N6A N1 23.8(7) 13_666 .
C11 N6A N1 42.6(8) 13_666 .
O5 N6A C1 127.1(9) 13_666 .
C11 N6A C1 66.8(8) 13_666 .
N1 N6A C1 108.6(8) . .
O5 N6A C8 165.2(11) 13_666 13_666
C11 N6A C8 122.4(11) 13_666 13_666
N1 N6A C8 164.9(11) . 13_666
C1 N6A C8 56.3(7) . 13_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.084(4) .
Zn1 O4 2.084(4) 14_666
Zn1 N5 2.093(5) 3_655
Zn1 N5 2.093(5) .
Zn1 N5 2.093(5) 14_666
Zn2 O5 1.898(14) 8_656
Zn2 O5 1.898(14) 13_666
Zn2 O4 1.9713(18) .
Zn2 N1 2.008(17) 20
Zn2 N1 2.008(17) .
Zn2 N7 2.021(4) .
Zn2 O6A 2.409(19) 20
Zn2 O6A 2.409(19) .
Zn3 O2 1.868(3) .
Zn3 O8 1.939(10) 5
Zn3 O8 1.939(10) 3
Zn3 O8 1.939(10) .
Zn3 Zn4 2.173(3) .
Zn3 Zn4 2.173(3) 3
Zn3 Zn4 2.173(3) 5
Zn3 Zn4 3.153(3) 15_556
Zn3 Zn4 3.153(3) 17_556
Zn3 Zn4 3.153(3) 13_556
Zn4 O1 1.923(12) .
Zn4 O1 1.923(12) 19
Zn4 O3 1.925(12) 17_556
Zn4 O2 1.960(2) .
Zn4 Zn4 2.303(3) 15_556
Zn4 Zn4 2.303(3) 17_556
Zn4 Zn3 3.153(3) 13_556
O2 Zn3 1.868(3) 13_556
O2 Zn4 1.960(2) 15_556
O2 Zn4 1.960(2) 3
O2 Zn4 1.960(2) 13_556
O2 Zn4 1.960(2) 17_556
O2 Zn4 1.960(2) 5
O4 Zn2 1.9713(18) 3_655
O4 Zn2 1.9713(18) 5_665
O3 C9 1.239(14) .
O3 O1 1.55(2) 20
O3 O1 1.55(2) .
O3 Zn4 1.925(12) 15_556
O1 C9 1.256(16) .
O1 O8 1.636(18) .
O8 C9 1.281(13) .
O8 O1 1.636(18) 20
C9 O1 1.256(16) 20
C9 C3 1.516(11) .
C3 C13 1.345(15) 20
C3 C13 1.345(15) .
C3 C4 1.352(14) .
C3 C4 1.352(14) 20
C5 C10 1.343(14) .
C5 C10 1.343(14) 20
C5 C12 1.375(14) .
C5 C12 1.375(14) 20
C5 C2 1.527(10) .
C5 H2 0.6039 .
C2 N7 1.337(6) .
C2 C2 1.381(10) 16_556
C2 H2 0.9300 .
N5 N7 1.328(4) .
N5 N7 1.328(4) 16_556
C4 C10 1.378(15) .
C4 H4 0.9400 .
C10 H10 0.9400 .
C12 C13 1.381(15) .
C12 H12 0.9400 .
C13 H13 0.9400 .
O5 N1 0.523(14) 13_666
O5 C6A 1.196(17) 13_666
O5 N6A 1.196(17) 13_666
O5 C11 1.249(10) .
O5 N1 1.797(9) 9_556
O5 Zn2 1.898(14) 13_666
C11 N1 0.931(18) 9_556
C11 N1 0.931(18) 13_666
C11 O5 1.249(10) 21_665
C11 C6A 1.266(11) 9_556
C11 N6A 1.266(11) 9_556
C11 N6A 1.266(11) 13_666
C11 C6A 1.266(11) 13_666
C11 C1 1.464(16) 9_556
C11 C1 1.464(16) 13_666
C1 C6A 1.389(10) 21_665
C1 N6A 1.389(10) .
C1 N6A 1.389(10) 21_665
C1 C8 1.436(15) 9_556
C1 C8 1.436(15) 13_666
C1 C7 1.449(14) .
C1 C7 1.449(14) 21_665
C1 C11 1.464(16) 13_666
C6 C7 1.363(9) .
C6 C8 1.368(11) .
C6 H6 0.9400 .
C7 C7 0.00(3) 21_665
C7 C6 1.363(9) 21_665
C7 C7 1.37(3) 9_556
C7 C7 1.37(3) 13_666
C7 C8 1.395(16) 13_666
C7 C8 1.395(16) 9_556
C8 C1 1.436(15) 9_556
C8 H8 0.9400 .
N1 O5 0.523(14) 13_666
N1 C11 0.931(18) 13_666
N1 N6A 1.296(19) .
N1 N1 1.327(10) 21_665
N1 O5 1.797(9) 9_556
N6A O5 1.196(17) 13_666
N6A C11 1.266(11) 13_666
N6A C8 1.623(13) 13_666
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
_platon_squeeze_void_content
1 -0.014 -0.011 0.219 5394 133 ' '
