#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/55/7035511.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_7035511
loop_
_publ_author_name
'Schmieder, Phillip'
'Grzywa, Maciej'
'Denysenko, Dmytro'
'Hambach, Manuel'
'Volkmer, Dirk'
_publ_section_title
;
 CFA-7: an interpenetrated metal-organic framework of the MFU-4 family.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13060
_journal_page_last               13070
_journal_paper_doi               10.1039/c5dt01673h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C66 H53.3 Cl3.11 N30 O2.65 Zn5, Cl0.89 29.25(C3H7NO)'
_chemical_formula_sum            'C307.5 H516.1 Cl8 N118.5 O63.8 Zn10'
_chemical_formula_weight         7831.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-28 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   28.764(4)
_cell_length_b                   28.764(4)
_cell_length_c                   69.369(9)
_cell_measurement_reflns_used    9694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.18
_cell_volume                     49704(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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  0.1992
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            200917
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             24822
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.036
_platon_squeeze_details
;                           
The unit cell contains disordered 5.34 Cl- ions and 175 DMF 
molecules which have been treated as a diffuse 
contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON
;
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10406
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.2354
_refine_ls_R_factor_gt           0.1299
_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)+(0.1685P)²+472.8034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3042
_refine_ls_wR_factor_ref         0.3676
_reflns_number_gt                5964
_reflns_number_total             10406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01673h2.cif
_cod_data_source_block           CFA-7
_cod_depositor_comments          'Adding full bibliography for 7035511.cif.'
_cod_original_cell_volume        49703(12)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'C307.5 H516.10 Cl8 N118.50 O63.80 Zn10'
_cod_database_code               7035511
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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 0.3333 0.6667 0.58021(3) 0.0297(6) Uani 1 6 d S . .
Zn2 Zn 0.40209(3) 0.59791(3) 0.56221(2) 0.0476(5) Uani 1 2 d S . .
Zn3 Zn 0.3333 0.6667 0.63418(5) 0.0634(9) Uani 1 6 d S . .
Zn4 Zn 0.13582(6) 0.06791(3) 0.42792(2) 0.0408(4) Uani 1 2 d S . .
Zn5 Zn 0.0000 0.0000 0.41054(3) 0.0287(6) Uani 1 6 d S . .
Zn6 Zn 0.0000 0.0000 0.35670(4) 0.0489(7) Uani 1 6 d SD . .
Cl1 Cl 0.44143(11) 0.55857(11) 0.55259(11) 0.153(3) Uani 1 2 d S . .
Cl2 Cl 0.21534(15) 0.10767(8) 0.43886(7) 0.0885(14) Uani 1 2 d S . .
N1 N 0.3238(3) 0.5704(3) 0.55514(8) 0.0321(13) Uani 1 1 d . . .
N2 N 0.29753(19) 0.5951(4) 0.56142(14) 0.040(3) Uani 1 2 d S . .
N3 N 0.39471(18) 0.60529(18) 0.59085(12) 0.0321(13) Uani 1 2 d S . .
N4 N 0.3689(2) 0.6311(2) 0.59777(16) 0.070(3) Uani 1 2 d SU . .
N5 N 0.3682(2) 0.6318(2) 0.61633(19) 0.088(4) Uani 1 2 d SU . .
N6 N 0.2494(3) 0.4026(3) 0.51910(12) 0.057(2) Uani 1 1 d . . .
N7 N 0.1726(3) 0.2473(3) 0.47978(12) 0.055(2) Uani 1 1 d . . .
N8 N 0.0858(3) 0.0946(3) 0.43556(10) 0.0354(16) Uani 1 1 d U . .
N9 N 0.03572(17) 0.0714(3) 0.42894(13) 0.029(2) Uani 1 2 d SU . .
N10 N 0.1177(4) 0.0589(2) 0.39920(14) 0.047(3) Uani 1 2 d SU . .
N11 N 0.0701(4) 0.03507(18) 0.39231(14) 0.039(2) Uani 1 2 d SU . .
N12 N 0.0704(4) 0.03522(19) 0.37351(16) 0.051(3) Uani 1 2 d SU . .
C1 C 0.2878(3) 0.5267(3) 0.54531(15) 0.049(2) Uani 1 1 d U . .
C2 C 0.2941(4) 0.4865(4) 0.53657(15) 0.059(2) Uani 1 1 d U . .
H2 H 0.3273 0.4868 0.5368 0.071 Uiso 1 1 calc R . .
C3 C 0.2476(3) 0.4449(4) 0.52732(15) 0.056(2) Uani 1 1 d U . .
C4 C 0.2067(3) 0.3644(3) 0.51145(13) 0.042(2) Uani 1 1 d U . .
C5 C 0.2142(3) 0.3187(3) 0.50283(14) 0.047(2) Uani 1 1 d U . .
C6 C 0.2150(4) 0.2840(4) 0.52009(15) 0.061(3) Uani 1 1 d U . .
H6A H 0.2448 0.3067 0.5288 0.092 Uiso 1 1 calc R . .
H6B H 0.2198 0.2548 0.5152 0.092 Uiso 1 1 calc R . .
H6C H 0.1811 0.2690 0.5272 0.092 Uiso 1 1 calc R . .
C7 C 0.2652(3) 0.3420(3) 0.49079(14) 0.051(2) Uani 1 1 d U . .
H7A H 0.2960 0.3664 0.4987 0.076 Uiso 1 1 calc R . .
H7B H 0.2621 0.3617 0.4798 0.076 Uiso 1 1 calc R . .
H7C H 0.2704 0.3128 0.4861 0.076 Uiso 1 1 calc R . .
C8 C 0.1667(3) 0.2815(3) 0.49051(14) 0.045(2) Uani 1 1 d U . .
C9 C 0.1321(3) 0.2120(4) 0.46847(15) 0.053(2) Uani 1 1 d U . .
C10 C 0.1367(3) 0.1737(4) 0.45786(14) 0.052(2) Uani 1 1 d U . .
H10 H 0.1693 0.1728 0.4577 0.062 Uiso 1 1 calc R . .
C11 C 0.0931(3) 0.1372(3) 0.44755(13) 0.042(2) Uani 1 1 d U . .
C12 C 0.1220(5) 0.0610(3) 0.3677(2) 0.080(4) Uani 1 2 d SDU . .
C13 C 0.1553(5) 0.0776(3) 0.3844(2) 0.078(4) Uani 1 2 d SDU . .
C14 C 0.2104(6) 0.1198(7) 0.3833(2) 0.073(5) Uani 0.50 1 d PDU . -1
H14 H 0.2317 0.1328 0.3946 0.088 Uiso 0.50 1 calc PR . -1
C15 C 0.2310(7) 0.1404(8) 0.3658(3) 0.068(5) Uani 0.50 1 d PDU . -1
C16 C 0.1980(6) 0.1252(8) 0.3481(3) 0.063(4) Uani 0.50 1 d PDU . -1
C17 C 0.1443(6) 0.0916(8) 0.3486(2) 0.066(5) Uani 0.50 1 d PDU . -1
H17 H 0.1218 0.0870 0.3379 0.079 Uiso 0.50 1 calc PR . -1
N13 N 0.2868(6) 0.1725(7) 0.3652(2) 0.064(5) Uani 0.50 1 d PD . -1
N14 N 0.2218(7) 0.1436(8) 0.3309(2) 0.074(6) Uani 0.50 1 d PD . -1
N15 N 0.4837(7) 0.5943(8) 0.6589(2) 0.066(4) Uani 0.50 1 d P A -1
N16 N 0.5141(7) 0.5598(8) 0.6263(2) 0.066(4) Uani 0.50 1 d P A -1
C18 C 0.3704(8) 0.2319(12) 0.3482(3) 0.080(5) Uani 0.50 1 d PDU . -1
C19 C 0.3767(10) 0.2868(11) 0.3552(3) 0.096(6) Uani 0.50 1 d PU . -1
H19A H 0.4149 0.3138 0.3559 0.144 Uiso 0.50 1 calc PR . -1
H19B H 0.3606 0.2820 0.3680 0.144 Uiso 0.50 1 calc PR . -1
H19C H 0.3586 0.2985 0.3461 0.144 Uiso 0.50 1 calc PR . -1
C20 C 0.3962(7) 0.2097(14) 0.3616(3) 0.093(7) Uani 0.50 1 d PU . -1
H20A H 0.4353 0.2316 0.3606 0.140 Uiso 0.50 1 calc PR . -1
H20B H 0.3848 0.1726 0.3579 0.140 Uiso 0.50 1 calc PR . -1
H20C H 0.3851 0.2105 0.3749 0.140 Uiso 0.50 1 calc PR . -1
C21 C 0.2796(8) 0.1850(12) 0.3314(3) 0.090(5) Uani 0.50 1 d PDU . -1
C22 C 0.2715(7) 0.1604(11) 0.2951(3) 0.110(8) Uani 0.50 1 d PU . -1
H22A H 0.2753 0.1289 0.2974 0.165 Uiso 0.50 1 calc PR . -1
H22B H 0.2878 0.1766 0.2827 0.165 Uiso 0.50 1 calc PR . -1
H22C H 0.2334 0.1496 0.2950 0.165 Uiso 0.50 1 calc PR . -1
C23 C 0.2984(8) 0.1993(13) 0.3104(3) 0.094(6) Uani 0.50 1 d PDU . -1
C24 C 0.4285(6) 0.6080(6) 0.6061(2) 0.040(3) Uani 0.50 1 d PU A -1
C25 C 0.4171(6) 0.6289(7) 0.6222(2) 0.038(3) Uani 0.50 1 d PU A -1
C26 C 0.4366(7) 0.6261(7) 0.6401(2) 0.039(3) Uani 0.50 1 d PU A -1
H26 H 0.4287 0.6402 0.6512 0.046 Uiso 0.50 1 calc PR A -1
C27 C 0.4673(7) 0.6031(7) 0.6414(2) 0.038(3) Uani 0.50 1 d PU A -1
C28 C 0.4808(7) 0.5818(7) 0.6241(2) 0.042(3) Uani 0.50 1 d PU A -1
C29 C 0.5336(9) 0.5623(10) 0.6448(3) 0.071(6) Uani 0.50 1 d PU A -1
C30 C 0.5131(9) 0.5725(9) 0.6601(3) 0.066(5) Uani 0.50 1 d PU A -1
C31 C 0.4607(6) 0.5851(7) 0.6064(2) 0.042(3) Uani 0.50 1 d PU A -1
H31 H 0.4688 0.5723 0.5950 0.051 Uiso 0.50 1 calc PR A -1
C32 C 0.3086(8) 0.1940(11) 0.3488(3) 0.084(5) Uani 0.50 1 d PDU . -1
C33 C 0.2894(9) 0.2472(13) 0.3053(4) 0.117(7) Uani 0.50 1 d PU . -1
H33A H 0.3157 0.2794 0.3123 0.175 Uiso 0.50 1 calc PR . .
H33B H 0.2531 0.2382 0.3091 0.175 Uiso 0.50 1 calc PR . .
H33C H 0.2940 0.2539 0.2914 0.175 Uiso 0.50 1 calc PR . .
O1 O 0.4032(10) 0.7016(5) 0.6502(2) 0.252(13) Uani 1 2 d S . .
O2 O 0.0319(4) -0.0319(4) 0.3371(3) 0.122(8) Uani 0.760(15) 2 d SPD B 1
Cl3 Cl 0.0000 0.0000 0.3285(3) 0.0885(14) Uani 0.240(15) 6 d SPD B 2
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
N4 Zn1 N4 91.1(4) . 3_565
N4 Zn1 N4 91.1(4) . 2_665
N4 Zn1 N4 91.1(4) 3_565 2_665
N4 Zn1 N2 178.4(4) . 3_565
N4 Zn1 N2 90.1(3) 3_565 3_565
N4 Zn1 N2 90.1(3) 2_665 3_565
N4 Zn1 N2 90.1(3) . .
N4 Zn1 N2 90.1(3) 3_565 .
N4 Zn1 N2 178.4(4) 2_665 .
N2 Zn1 N2 88.7(4) 3_565 .
N4 Zn1 N2 90.1(3) . 2_665
N4 Zn1 N2 178.4(4) 3_565 2_665
N4 Zn1 N2 90.1(3) 2_665 2_665
N2 Zn1 N2 88.7(4) 3_565 2_665
N2 Zn1 N2 88.7(4) . 2_665
N3 Zn2 N1 97.1(2) . 22_665
N3 Zn2 N1 97.1(2) . .
N1 Zn2 N1 96.6(4) 22_665 .
N3 Zn2 Cl1 119.3(3) . .
N1 Zn2 Cl1 120.7(2) 22_665 .
N1 Zn2 Cl1 120.7(2) . .
O1 Zn3 O1 93.8(8) 3_565 2_665
O1 Zn3 O1 93.8(7) 3_565 .
O1 Zn3 O1 93.8(8) 2_665 .
O1 Zn3 N5 177.1(6) 3_565 2_665
O1 Zn3 N5 88.2(5) 2_665 2_665
O1 Zn3 N5 88.2(5) . 2_665
O1 Zn3 N5 88.2(4) 3_565 3_565
O1 Zn3 N5 88.2(5) 2_665 3_565
O1 Zn3 N5 177.1(7) . 3_565
N5 Zn3 N5 89.7(5) 2_665 3_565
O1 Zn3 N5 88.2(5) 3_565 .
O1 Zn3 N5 177.0(7) 2_665 .
O1 Zn3 N5 88.2(5) . .
N5 Zn3 N5 89.7(5) 2_665 .
N5 Zn3 N5 89.7(5) 3_565 .
N8 Zn4 N8 95.4(4) . 24
N8 Zn4 N10 96.9(3) . .
N8 Zn4 N10 96.9(3) 24 .
N8 Zn4 Cl2 119.0(2) . .
N8 Zn4 Cl2 119.0(2) 24 .
N10 Zn4 Cl2 123.7(3) . .
N11 Zn5 N11 89.1(4) 2 .
N11 Zn5 N11 89.1(4) 2 3
N11 Zn5 N11 89.1(4) . 3
N11 Zn5 N9 90.7(2) 2 .
N11 Zn5 N9 90.7(2) . .
N11 Zn5 N9 179.8(4) 3 .
N11 Zn5 N9 90.7(2) 2 2
N11 Zn5 N9 179.8(4) . 2
N11 Zn5 N9 90.7(2) 3 2
N9 Zn5 N9 89.4(3) . 2
N11 Zn5 N9 179.8(4) 2 3
N11 Zn5 N9 90.7(2) . 3
N11 Zn5 N9 90.7(2) 3 3
N9 Zn5 N9 89.4(3) . 3
N9 Zn5 N9 89.4(3) 2 3
Cl3 Zn6 O2 49.4(6) . 2
Cl3 Zn6 O2 49.4(6) . .
O2 Zn6 O2 82.2(9) 2 .
Cl3 Zn6 O2 49.4(6) . 3
O2 Zn6 O2 82.2(9) 2 3
O2 Zn6 O2 82.2(9) . 3
Cl3 Zn6 N12 123.6(3) . 2
O2 Zn6 N12 92.5(5) 2 2
O2 Zn6 N12 173.0(7) . 2
O2 Zn6 N12 92.5(5) 3 2
Cl3 Zn6 N12 123.6(3) . .
O2 Zn6 N12 92.5(5) 2 .
O2 Zn6 N12 92.5(5) . .
O2 Zn6 N12 173.0(7) 3 .
N12 Zn6 N12 92.3(4) 2 .
Cl3 Zn6 N12 123.6(3) . 3
O2 Zn6 N12 173.0(7) 2 3
O2 Zn6 N12 92.5(5) . 3
O2 Zn6 N12 92.5(5) 3 3
N12 Zn6 N12 92.3(4) 2 3
N12 Zn6 N12 92.3(4) . 3
N2 N1 C1 106.6(7) . .
N2 N1 Zn2 121.4(5) . .
C1 N1 Zn2 131.9(5) . .
N1 N2 N1 111.7(9) 23 .
N1 N2 Zn1 124.2(4) 23 .
N1 N2 Zn1 124.2(4) . .
N4 N3 C24 104.6(10) . .
N4 N3 C24 104.6(10) . 22_665
C24 N3 C24 43.7(13) . 22_665
N4 N3 Zn2 121.0(7) . .
C24 N3 Zn2 129.5(8) . .
C24 N3 Zn2 129.5(8) 22_665 .
N5 N4 N3 112.0(10) . .
N5 N4 Zn1 123.0(9) . .
N3 N4 Zn1 125.0(8) . .
N4 N5 C25 104.5(11) . 22_665
N4 N5 C25 104.5(11) . .
C25 N5 C25 52.2(13) 22_665 .
N4 N5 Zn3 126.9(9) . .
C25 N5 Zn3 122.6(10) 22_665 .
C25 N5 Zn3 122.6(10) . .
C4 N6 C3 119.3(8) . .
C8 N7 C9 120.6(7) . .
N9 N8 C11 106.9(6) . .
N9 N8 Zn4 121.4(5) . .
C11 N8 Zn4 131.7(5) . .
N8 N9 N8 112.8(9) . 23
N8 N9 Zn5 123.6(4) . .
N8 N9 Zn5 123.6(4) 23 .
N11 N10 C13 110.3(10) . .
N11 N10 Zn4 124.7(8) . .
C13 N10 Zn4 125.0(8) . .
N10 N11 N12 111.6(9) . .
N10 N11 Zn5 122.1(8) . .
N12 N11 Zn5 126.2(7) . .
N11 N12 C12 107.7(10) . .
N11 N12 Zn6 123.3(7) . .
C12 N12 Zn6 129.0(9) . .
N1 C1 C2 129.5(8) . .
N1 C1 C1 107.5(4) . 23
C2 C1 C1 123.0(5) . 23
C1 C2 C3 115.7(8) . .
C1 C2 H2 122.1 . .
C3 C2 H2 122.1 . .
N6 C3 C2 119.8(8) . .
N6 C3 C3 118.8(5) . 23
C2 C3 C3 121.3(5) . 23
N6 C4 C4 121.9(5) . 23
N6 C4 C5 113.9(7) . .
C4 C4 C5 124.2(4) 23 .
C8 C5 C7 109.5(7) . .
C8 C5 C4 111.0(7) . .
C7 C5 C4 110.4(7) . .
C8 C5 C6 106.2(7) . .
C7 C5 C6 112.4(8) . .
C4 C5 C6 107.3(7) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N7 C8 C8 120.3(5) . 23
N7 C8 C5 116.3(7) . .
C8 C8 C5 123.4(4) 23 .
N7 C9 C10 121.3(8) . .
N7 C9 C9 119.1(5) . 23
C10 C9 C9 119.5(5) . 23
C11 C10 C9 118.2(8) . .
C11 C10 H10 120.9 . .
C9 C10 H10 120.9 . .
C10 C11 N8 131.1(7) . .
C10 C11 C11 122.2(5) . 23
N8 C11 C11 106.7(4) . 23
N12 C12 C13 108.4(12) . .
N12 C12 C17 126.9(12) . 24
C13 C12 C17 119.2(12) . 24
N12 C12 C17 126.9(12) . .
C13 C12 C17 119.2(12) . .
C17 C12 C17 42.5(15) 24 .
N10 C13 C12 102.0(11) . .
N10 C13 C14 132.8(12) . .
C12 C13 C14 121.2(13) . .
N10 C13 C14 132.8(12) . 24
C12 C13 C14 121.2(13) . 24
C14 C13 C14 34.0(13) . 24
C15 C14 C13 118.1(15) . .
C15 C14 H14 120.9 . .
C13 C14 H14 120.9 . .
C14 C15 N13 115.0(15) . .
C14 C15 C16 122.8(16) . .
N13 C15 C16 121.8(16) . .
N14 C16 C17 118.7(17) . .
N14 C16 C15 119.8(15) . .
C17 C16 C15 121.5(17) . .
C16 C17 C12 115.6(15) . .
C16 C17 H17 122.2 . .
C12 C17 H17 122.2 . .
C32 N13 C15 117.5(16) . .
C16 N14 C21 116.0(15) . .
C30 N15 C27 121.1(15) . .
C29 N16 C28 115.5(14) . .
C20 C18 C32 108(2) . .
C20 C18 C19 113(2) . .
C32 C18 C19 102.3(19) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C32 C21 N14 119.3(17) . .
C32 C21 C23 131.6(18) . .
N14 C21 C23 107.1(17) . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C22 C23 C21 120(2) . .
C22 C23 C33 105(2) . .
C21 C23 C33 105(2) . .
C31 C24 C25 123.7(15) . .
C31 C24 N3 126.5(15) . .
C25 C24 N3 108.8(13) . .
C26 C25 C24 120.6(15) . .
C26 C25 N5 131.8(15) . .
C24 C25 N5 103.5(13) . .
C27 C26 C25 118.3(16) . .
C27 C26 H26 120.8 . .
C25 C26 H26 120.8 . .
C26 C27 N15 121.3(15) . .
C26 C27 C28 121.4(15) . .
N15 C27 C28 117.1(14) . .
C31 C28 N16 122.5(16) . .
C31 C28 C27 119.0(15) . .
N16 C28 C27 118.4(14) . .
C30 C29 N16 123.0(16) . .
N15 C30 C29 122.5(17) . .
C28 C31 C24 116.9(16) . .
C28 C31 H31 121.6 . .
C24 C31 H31 121.6 . .
N13 C32 C21 124.2(19) . .
N13 C32 C18 118.1(18) . .
C21 C32 C18 117.7(18) . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.150(10) .
Zn1 N4 2.150(10) 3_565
Zn1 N4 2.151(11) 2_665
Zn1 N2 2.209(9) 3_565
Zn1 N2 2.209(9) .
Zn1 N2 2.209(10) 2_665
Zn2 N3 2.021(8) .
Zn2 N1 2.039(6) 22_665
Zn2 N1 2.039(6) .
Zn2 Cl1 2.070(6) .
Zn3 O1 2.06(2) 3_565
Zn3 O1 2.06(2) 2_665
Zn3 O1 2.06(2) .
Zn3 N5 2.134(13) 2_665
Zn3 N5 2.134(13) 3_565
Zn3 N5 2.135(13) .
Zn4 N8 2.010(6) .
Zn4 N8 2.010(6) 24
Zn4 N10 2.042(10) .
Zn4 Cl2 2.121(4) .
Zn5 N11 2.157(9) 2
Zn5 N11 2.157(10) .
Zn5 N11 2.157(9) 3
Zn5 N9 2.190(9) .
Zn5 N9 2.191(9) 2
Zn5 N9 2.191(9) 3
Zn6 Cl3 1.958(18) .
Zn6 O2 2.094(12) 2
Zn6 O2 2.094(12) .
Zn6 O2 2.094(12) 3
Zn6 N12 2.107(10) 2
Zn6 N12 2.107(10) .
Zn6 N12 2.107(10) 3
N1 N2 1.341(8) .
N1 C1 1.346(10) .
N2 N1 1.341(8) 23
N3 N4 1.372(13) .
N3 C24 1.411(17) .
N3 C24 1.412(17) 22_665
N4 N5 1.288(15) .
N5 C25 1.506(18) 22_665
N5 C25 1.506(18) .
N6 C4 1.284(10) .
N6 C3 1.368(11) .
N7 C8 1.310(10) .
N7 C9 1.349(11) .
N8 N9 1.331(8) .
N8 C11 1.408(10) .
N9 N8 1.331(8) 23
N10 N11 1.278(13) .
N10 C13 1.392(16) .
N11 N12 1.304(13) .
N12 C12 1.345(16) .
C1 C2 1.396(12) .
C1 C1 1.407(16) 23
C2 C3 1.426(12) .
C2 H2 0.9500 .
C3 C3 1.447(17) 23
C4 C4 1.408(16) 23
C4 C5 1.555(11) .
C5 C8 1.510(11) .
C5 C7 1.523(12) .
C5 C6 1.566(13) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C8 1.492(16) 23
C9 C10 1.384(11) .
C9 C9 1.505(16) 23
C10 C11 1.367(11) .
C10 H10 0.9500 .
C11 C11 1.409(15) 23
C12 C13 1.422(18) .
C12 C17 1.54(2) 24
C12 C17 1.54(2) .
C13 C14 1.44(2) .
C13 C14 1.44(2) 24
C14 C15 1.35(2) .
C14 H14 0.9500 .
C15 N13 1.40(2) .
C15 C16 1.48(2) .
C16 N14 1.34(2) .
C16 C17 1.35(2) .
C17 H17 0.9500 .
N13 C32 1.30(2) .
N14 C21 1.49(3) .
N15 C30 1.28(2) .
N15 C27 1.38(2) .
N16 C29 1.39(2) .
N16 C28 1.40(2) .
C18 C20 1.51(3) .
C18 C32 1.55(3) .
C18 C19 1.57(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C32 1.42(3) .
C21 C23 1.54(3) .
C22 C23 1.45(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C33 1.56(4) .
C24 C31 1.38(2) .
C24 C25 1.39(2) .
C25 C26 1.38(2) .
C26 C27 1.35(2) .
C26 H26 0.9500 .
C27 C28 1.49(2) .
C28 C31 1.38(2) .
C29 C30 1.31(2) .
C31 H31 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
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 0.363 -0.008 0.001 28697 6728 ' '
2 0.000 0.000 0.500 396 126 ' '
3 0.667 0.333 0.833 398 127 ' '
4 0.333 0.667 0.167 398 127 ' '
