#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105702.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_7105702
loop_
_publ_author_name
'Carl Redshaw'
'Surajit Jana'
'Congxiao Shang'
'Mark Elsegood'
'Xuesong Lu'
'Zhengxiao Guo'
_publ_section_title
;
 Enhancement of H2 uptake via fluorination but not lithiation for Zn4N8
 and Zn4N6O type clusters.
;
_journal_name_full               Chem.Commun.
_journal_page_first              9055
_journal_paper_doi               10.1039/c0cc03380d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C32 H28 F20 N8 Zn4, 0.5(C7 H8)'
_chemical_formula_sum            'C35.5 H32 F20 N8 Zn4'
_chemical_formula_weight         1212.17
_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                 108.1503(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.8755(9)
_cell_length_b                   10.1152(2)
_cell_length_c                   21.2258(4)
_cell_measurement_reflns_used    69533
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     8543.4(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49302
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2007/2, Sheldrick, G.M., (2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
Half a toluene per cluster, 4 per cell.
;
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0763
_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)+(0.0000P)²+139.2028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                7162
_reflns_number_total             9797
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0CC03380D.TXT
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C35.50 H32 F20 N8 Zn4'
_cod_database_code               7105702
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.158582(18) 0.65353(7) 0.15892(3) 0.02934(17) Uani 1 1 d . . .
Zn2 Zn 0.181063(17) 0.44892(7) 0.06801(3) 0.02513(16) Uani 1 1 d . . .
Zn3 Zn 0.105982(17) 0.37840(7) 0.07856(4) 0.02753(17) Uani 1 1 d . . .
Zn4 Zn 0.124339(18) 0.65456(7) -0.00395(3) 0.02918(17) Uani 1 1 d . . .
C1 C 0.17013(16) 0.7919(7) 0.2320(3) 0.0375(16) Uani 1 1 d . . .
C2 C 0.19591(17) 0.8840(7) 0.2388(3) 0.0368(15) Uani 1 1 d . . .
F2 F 0.21906(10) 0.8615(4) 0.2076(2) 0.0466(10) Uani 1 1 d . . .
C3 C 0.20048(18) 0.9985(7) 0.2759(3) 0.0418(17) Uani 1 1 d . . .
F3 F 0.22603(12) 1.0826(4) 0.2791(2) 0.0571(12) Uani 1 1 d . . .
C4 C 0.1778(2) 1.0251(8) 0.3099(3) 0.054(2) Uani 1 1 d . . .
F4 F 0.18152(14) 1.1354(5) 0.3459(2) 0.0715(15) Uani 1 1 d . . .
C5 C 0.15238(19) 0.9341(8) 0.3063(3) 0.0457(19) Uani 1 1 d . . .
F5 F 0.13104(12) 0.9613(6) 0.3414(2) 0.0715(15) Uani 1 1 d . . .
C6 C 0.14977(18) 0.8241(7) 0.2690(3) 0.0415(17) Uani 1 1 d . . .
F6 F 0.12426(11) 0.7400(5) 0.2690(2) 0.0583(12) Uani 1 1 d . . .
C7 C 0.22354(15) 0.3446(6) 0.0755(3) 0.0254(12) Uani 1 1 d . . .
C8 C 0.22687(15) 0.2147(6) 0.0959(3) 0.0293(13) Uani 1 1 d . . .
F8 F 0.20124(9) 0.1513(4) 0.11058(18) 0.0350(8) Uani 1 1 d . . .
C9 C 0.25525(15) 0.1377(7) 0.1032(3) 0.0320(14) Uani 1 1 d . . .
F9 F 0.25685(10) 0.0103(4) 0.12109(19) 0.0440(10) Uani 1 1 d . . .
C10 C 0.28222(16) 0.1957(7) 0.0900(3) 0.0350(15) Uani 1 1 d . . .
F10 F 0.31039(9) 0.1249(4) 0.09618(19) 0.0474(10) Uani 1 1 d . . .
C11 C 0.28034(16) 0.3246(7) 0.0689(3) 0.0350(15) Uani 1 1 d . . .
F11 F 0.30646(9) 0.3809(4) 0.05412(19) 0.0432(10) Uani 1 1 d . . .
C12 C 0.25144(16) 0.3950(6) 0.0632(3) 0.0316(14) Uani 1 1 d . . .
F12 F 0.25098(9) 0.5226(4) 0.04170(19) 0.0403(9) Uani 1 1 d . . .
C13 C 0.07637(15) 0.2252(6) 0.0866(3) 0.0275(13) Uani 1 1 d . . .
C14 C 0.09025(16) 0.1133(6) 0.1203(3) 0.0337(14) Uani 1 1 d . . .
F14 F 0.12438(10) 0.1044(4) 0.1483(2) 0.0578(12) Uani 1 1 d . . .
C15 C 0.07224(17) 0.0039(6) 0.1290(3) 0.0347(15) Uani 1 1 d . . .
F15 F 0.08773(11) -0.1006(4) 0.1631(2) 0.0610(13) Uani 1 1 d . . .
C16 C 0.03847(18) 0.0062(6) 0.1027(4) 0.0380(16) Uani 1 1 d . . .
F16 F 0.02017(11) -0.0990(4) 0.1098(2) 0.0558(12) Uani 1 1 d . . .
C17 C 0.02320(16) 0.1144(7) 0.0676(4) 0.0406(16) Uani 1 1 d . . .
F17 F -0.01089(10) 0.1167(5) 0.0404(3) 0.0670(14) Uani 1 1 d . . .
C18 C 0.04233(16) 0.2194(7) 0.0603(3) 0.0359(15) Uani 1 1 d . . .
F18 F 0.02539(10) 0.3233(4) 0.0234(3) 0.0627(14) Uani 1 1 d . . .
C19 C 0.09755(15) 0.7615(6) -0.0822(3) 0.0296(13) Uani 1 1 d . . .
C20 C 0.09334(16) 0.7268(7) -0.1467(3) 0.0345(15) Uani 1 1 d . . .
F20 F 0.10835(11) 0.6142(4) -0.15981(19) 0.0482(10) Uani 1 1 d . . .
C21 C 0.07461(17) 0.7961(7) -0.2010(3) 0.0386(16) Uani 1 1 d . . .
F21 F 0.07129(12) 0.7555(5) -0.26360(19) 0.0578(12) Uani 1 1 d . . .
C22 C 0.05898(18) 0.9112(7) -0.1919(4) 0.0437(18) Uani 1 1 d . . .
F22 F 0.04081(12) 0.9830(5) -0.2441(2) 0.0628(13) Uani 1 1 d . . .
C23 C 0.06282(17) 0.9542(7) -0.1279(4) 0.0392(16) Uani 1 1 d . . .
F23 F 0.04836(11) 1.0673(4) -0.1186(2) 0.0542(11) Uani 1 1 d . . .
C24 C 0.08150(16) 0.8765(6) -0.0759(3) 0.0314(14) Uani 1 1 d . . .
F24 F 0.08477(10) 0.9240(4) -0.01303(19) 0.0413(9) Uani 1 1 d . . .
N1 N 0.18662(13) 0.6445(5) 0.0955(2) 0.0282(11) Uani 1 1 d . . .
H1 H 0.2090 0.6647 0.1172 0.034 Uiso 1 1 calc R . .
N2 N 0.17271(13) 0.7310(5) 0.0375(2) 0.0305(12) Uani 1 1 d . . .
C25 C 0.19302(17) 0.7201(7) -0.0078(3) 0.0384(16) Uani 1 1 d . . .
H25A H 0.2160 0.7503 0.0148 0.058 Uiso 1 1 calc R . .
H25B H 0.1830 0.7749 -0.0471 0.058 Uiso 1 1 calc R . .
H25C H 0.1936 0.6277 -0.0214 0.058 Uiso 1 1 calc R . .
C26 C 0.17264(19) 0.8705(6) 0.0577(4) 0.0416(17) Uani 1 1 d . . .
H26A H 0.1588 0.8800 0.0870 0.062 Uiso 1 1 calc R . .
H26B H 0.1634 0.9257 0.0182 0.062 Uiso 1 1 calc R . .
H26C H 0.1957 0.8985 0.0811 0.062 Uiso 1 1 calc R . .
N3 N 0.15542(12) 0.3802(5) 0.1311(2) 0.0269(11) Uani 1 1 d . . .
H3 H 0.1620 0.2930 0.1417 0.032 Uiso 1 1 calc R . .
N4 N 0.16599(13) 0.4570(5) 0.1928(2) 0.0293(11) Uani 1 1 d . . .
C27 C 0.14919(18) 0.4058(7) 0.2396(3) 0.0392(16) Uani 1 1 d . . .
H27A H 0.1249 0.4001 0.2172 0.059 Uiso 1 1 calc R . .
H27B H 0.1535 0.4656 0.2777 0.059 Uiso 1 1 calc R . .
H27C H 0.1580 0.3178 0.2550 0.059 Uiso 1 1 calc R . .
C28 C 0.20286(16) 0.4416(7) 0.2247(3) 0.0389(16) Uani 1 1 d . . .
H28A H 0.2081 0.3483 0.2355 0.058 Uiso 1 1 calc R . .
H28B H 0.2100 0.4943 0.2655 0.058 Uiso 1 1 calc R . .
H28C H 0.2147 0.4722 0.1943 0.058 Uiso 1 1 calc R . .
N5 N 0.13925(12) 0.4660(5) -0.0140(2) 0.0275(11) Uani 1 1 d . . .
H5 H 0.1455 0.4594 -0.0522 0.033 Uiso 1 1 calc R . .
N6 N 0.11419(12) 0.3647(5) -0.0147(2) 0.0273(11) Uani 1 1 d . . .
C29 C 0.08433(17) 0.3805(7) -0.0740(3) 0.0365(15) Uani 1 1 d . . .
H29A H 0.0759 0.4713 -0.0759 0.055 Uiso 1 1 calc R . .
H29B H 0.0668 0.3186 -0.0715 0.055 Uiso 1 1 calc R . .
H29C H 0.0906 0.3620 -0.1140 0.055 Uiso 1 1 calc R . .
C30 C 0.12857(16) 0.2314(6) -0.0183(3) 0.0327(14) Uani 1 1 d . . .
H30A H 0.1344 0.2237 -0.0594 0.049 Uiso 1 1 calc R . .
H30B H 0.1120 0.1636 -0.0175 0.049 Uiso 1 1 calc R . .
H30C H 0.1488 0.2191 0.0198 0.049 Uiso 1 1 calc R . .
N7 N 0.11313(12) 0.6612(5) 0.0844(3) 0.0312(12) Uani 1 1 d . . .
H7 H 0.1044 0.7451 0.0866 0.037 Uiso 1 1 calc R . .
N8 N 0.08673(13) 0.5675(5) 0.0861(3) 0.0336(12) Uani 1 1 d . . .
C31 C 0.07828(19) 0.5822(7) 0.1489(4) 0.0460(18) Uani 1 1 d . . .
H31A H 0.0989 0.5763 0.1867 0.069 Uiso 1 1 calc R . .
H31B H 0.0628 0.5117 0.1520 0.069 Uiso 1 1 calc R . .
H31C H 0.0676 0.6683 0.1493 0.069 Uiso 1 1 calc R . .
C32 C 0.05567(17) 0.6045(7) 0.0320(4) 0.0443(18) Uani 1 1 d . . .
H32A H 0.0501 0.6970 0.0373 0.067 Uiso 1 1 calc R . .
H32B H 0.0371 0.5476 0.0340 0.067 Uiso 1 1 calc R . .
H32C H 0.0594 0.5931 -0.0110 0.067 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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
C1 Zn1 N1 118.9(2) . . ?
C1 Zn1 N7 120.2(2) . . ?
N1 Zn1 N7 94.5(2) . . ?
C1 Zn1 N4 114.5(2) . . ?
N1 Zn1 N4 97.43(19) . . ?
N7 Zn1 N4 107.5(2) . . ?
C7 Zn2 N1 117.3(2) . . ?
C7 Zn2 N5 127.2(2) . . ?
N1 Zn2 N5 98.7(2) . . ?
C7 Zn2 N3 113.0(2) . . ?
N1 Zn2 N3 100.08(19) . . ?
N5 Zn2 N3 95.65(19) . . ?
N3 Zn3 C13 120.6(2) . . ?
N3 Zn3 N8 107.5(2) . . ?
C13 Zn3 N8 115.5(2) . . ?
N3 Zn3 N6 94.56(19) . . ?
C13 Zn3 N6 108.1(2) . . ?
N8 Zn3 N6 108.0(2) . . ?
C19 Zn4 N5 121.9(2) . . ?
C19 Zn4 N7 120.4(2) . . ?
N5 Zn4 N7 106.7(2) . . ?
C19 Zn4 N2 111.6(2) . . ?
N5 Zn4 N2 95.85(19) . . ?
N7 Zn4 N2 94.01(19) . . ?
C6 C1 C2 112.4(6) . . ?
C6 C1 Zn1 124.1(6) . . ?
C2 C1 Zn1 122.0(5) . . ?
F2 C2 C3 115.3(6) . . ?
F2 C2 C1 119.0(6) . . ?
C3 C2 C1 125.7(6) . . ?
F3 C3 C2 121.7(7) . . ?
F3 C3 C4 120.7(7) . . ?
C2 C3 C4 117.7(7) . . ?
F4 C4 C3 119.0(9) . . ?
F4 C4 C5 122.4(8) . . ?
C3 C4 C5 118.6(7) . . ?
C6 C5 F5 122.8(8) . . ?
C6 C5 C4 119.9(7) . . ?
F5 C5 C4 117.3(7) . . ?
C5 C6 F6 115.7(7) . . ?
C5 C6 C1 125.6(8) . . ?
F6 C6 C1 118.7(7) . . ?
C12 C7 C8 113.9(6) . . ?
C12 C7 Zn2 124.7(5) . . ?
C8 C7 Zn2 121.4(4) . . ?
F8 C8 C7 120.6(5) . . ?
F8 C8 C9 114.6(6) . . ?
C7 C8 C9 124.8(6) . . ?
F9 C9 C10 119.7(6) . . ?
F9 C9 C8 122.5(6) . . ?
C10 C9 C8 117.7(6) . . ?
F10 C10 C11 119.7(6) . . ?
F10 C10 C9 120.0(6) . . ?
C11 C10 C9 120.2(6) . . ?
F11 C11 C10 120.4(6) . . ?
F11 C11 C12 120.9(6) . . ?
C10 C11 C12 118.7(6) . . ?
F12 C12 C7 119.3(6) . . ?
F12 C12 C11 116.0(6) . . ?
C7 C12 C11 124.6(6) . . ?
C18 C13 C14 113.5(6) . . ?
C18 C13 Zn3 126.1(5) . . ?
C14 C13 Zn3 120.4(5) . . ?
C13 C14 F14 119.8(6) . . ?
C13 C14 C15 124.8(6) . . ?
F14 C14 C15 115.4(6) . . ?
F15 C15 C16 120.6(6) . . ?
F15 C15 C14 120.9(6) . . ?
C16 C15 C14 118.4(6) . . ?
F16 C16 C15 120.0(6) . . ?
F16 C16 C17 120.5(6) . . ?
C15 C16 C17 119.5(6) . . ?
F17 C17 C16 119.7(6) . . ?
F17 C17 C18 120.8(6) . . ?
C16 C17 C18 119.5(6) . . ?
C13 C18 C17 124.2(6) . . ?
C13 C18 F18 119.5(6) . . ?
C17 C18 F18 116.3(6) . . ?
C24 C19 C20 113.6(6) . . ?
C24 C19 Zn4 122.8(5) . . ?
C20 C19 Zn4 123.6(5) . . ?
C21 C20 F20 115.8(6) . . ?
C21 C20 C19 124.8(6) . . ?
F20 C20 C19 119.4(6) . . ?
F21 C21 C20 121.8(6) . . ?
F21 C21 C22 119.0(6) . . ?
C20 C21 C22 119.2(7) . . ?
F22 C22 C21 120.8(7) . . ?
F22 C22 C23 120.1(7) . . ?
C21 C22 C23 119.1(6) . . ?
F23 C23 C24 122.6(6) . . ?
F23 C23 C22 119.5(6) . . ?
C24 C23 C22 117.9(6) . . ?
C19 C24 C23 125.3(6) . . ?
C19 C24 F24 118.9(6) . . ?
C23 C24 F24 115.7(6) . . ?
N2 N1 Zn1 111.4(3) . . ?
N2 N1 Zn2 110.7(3) . . ?
Zn1 N1 Zn2 101.1(2) . . ?
N1 N2 C25 110.0(5) . . ?
N1 N2 C26 111.2(5) . . ?
C25 N2 C26 108.3(5) . . ?
N1 N2 Zn4 102.2(3) . . ?
C25 N2 Zn4 112.2(4) . . ?
C26 N2 Zn4 112.8(4) . . ?
N4 N3 Zn3 118.0(3) . . ?
N4 N3 Zn2 108.9(3) . . ?
Zn3 N3 Zn2 107.1(2) . . ?
N3 N4 C27 109.9(5) . . ?
N3 N4 C28 109.4(5) . . ?
C27 N4 C28 107.5(5) . . ?
N3 N4 Zn1 102.9(3) . . ?
C27 N4 Zn1 120.7(4) . . ?
C28 N4 Zn1 106.0(4) . . ?
N6 N5 Zn4 114.5(3) . . ?
N6 N5 Zn2 111.7(3) . . ?
Zn4 N5 Zn2 101.4(2) . . ?
N5 N6 C29 110.3(4) . . ?
N5 N6 C30 109.6(4) . . ?
C29 N6 C30 107.6(5) . . ?
N5 N6 Zn3 105.6(3) . . ?
C29 N6 Zn3 116.6(4) . . ?
C30 N6 Zn3 107.0(4) . . ?
N8 N7 Zn1 118.7(4) . . ?
N8 N7 Zn4 112.7(4) . . ?
Zn1 N7 Zn4 106.1(2) . . ?
N7 N8 C32 107.6(5) . . ?
N7 N8 C31 110.4(5) . . ?
C32 N8 C31 105.7(5) . . ?
N7 N8 Zn3 106.1(3) . . ?
C32 N8 Zn3 115.7(4) . . ?
C31 N8 Zn3 111.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1 2.033(7) . ?
Zn1 N1 2.046(5) . ?
Zn1 N7 2.063(5) . ?
Zn1 N4 2.104(5) . ?
Zn2 C7 2.031(6) . ?
Zn2 N1 2.055(5) . ?
Zn2 N5 2.056(5) . ?
Zn2 N3 2.080(5) . ?
Zn3 N3 2.023(5) . ?
Zn3 C13 2.025(6) . ?
Zn3 N8 2.101(5) . ?
Zn3 N6 2.117(5) . ?
Zn4 C19 2.007(6) . ?
Zn4 N5 2.039(5) . ?
Zn4 N7 2.071(5) . ?
Zn4 N2 2.089(5) . ?
C1 C6 1.367(9) . ?
C1 C2 1.399(10) . ?
C2 F2 1.353(7) . ?
C2 C3 1.379(10) . ?
C3 F3 1.352(8) . ?
C3 C4 1.387(11) . ?
C4 F4 1.333(8) . ?
C4 C5 1.391(12) . ?
C5 C6 1.350(10) . ?
C5 F5 1.358(8) . ?
C6 F6 1.366(8) . ?
C7 C12 1.373(8) . ?
C7 C8 1.377(9) . ?
C8 F8 1.367(7) . ?
C8 C9 1.388(8) . ?
C9 F9 1.339(7) . ?
C9 C10 1.378(9) . ?
C10 F10 1.351(7) . ?
C10 C11 1.372(10) . ?
C11 F11 1.354(7) . ?
C11 C12 1.377(9) . ?
C12 F12 1.367(7) . ?
C13 C18 1.361(8) . ?
C13 C14 1.368(9) . ?
C14 F14 1.369(7) . ?
C14 C15 1.383(9) . ?
C15 F15 1.331(7) . ?
C15 C16 1.349(9) . ?
C16 F16 1.347(7) . ?
C16 C17 1.365(9) . ?
C17 F17 1.363(7) . ?
C17 C18 1.368(9) . ?
C18 F18 1.369(7) . ?
C19 C24 1.371(9) . ?
C19 C20 1.371(9) . ?
C20 C21 1.368(9) . ?
C20 F20 1.370(7) . ?
C21 F21 1.356(8) . ?
C21 C22 1.378(10) . ?
C22 F22 1.345(7) . ?
C22 C23 1.388(10) . ?
C23 F23 1.338(8) . ?
C23 C24 1.381(9) . ?
C24 F24 1.385(7) . ?
N1 N2 1.473(7) . ?
N2 C25 1.474(8) . ?
N2 C26 1.475(8) . ?
N3 N4 1.468(7) . ?
N4 C27 1.479(7) . ?
N4 C28 1.489(8) . ?
N5 N6 1.463(7) . ?
N6 C29 1.482(8) . ?
N6 C30 1.489(8) . ?
C32 N8 1.490(8) . ?
N7 N8 1.465(7) . ?
N8 C31 1.490(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 F8 0.93 2.42 3.123(6) 132.0 .
N3 H3 F14 0.93 2.51 3.146(6) 126.3 .
N5 H5 F10 0.93 2.47 3.260(6) 143.4 7
N7 H7 F15 0.93 2.50 3.291(7) 142.6 1_565
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Zn1 C1 C6 167.1(5) . . . . ?
N7 Zn1 C1 C6 51.9(7) . . . . ?
N4 Zn1 C1 C6 -78.4(6) . . . . ?
N1 Zn1 C1 C2 2.2(6) . . . . ?
N7 Zn1 C1 C2 -113.0(5) . . . . ?
N4 Zn1 C1 C2 116.7(5) . . . . ?
C6 C1 C2 F2 176.7(6) . . . . ?
Zn1 C1 C2 F2 -16.8(9) . . . . ?
C6 C1 C2 C3 -2.6(10) . . . . ?
Zn1 C1 C2 C3 163.9(5) . . . . ?
F2 C2 C3 F3 1.3(9) . . . . ?
C1 C2 C3 F3 -179.4(6) . . . . ?
F2 C2 C3 C4 -178.8(6) . . . . ?
C1 C2 C3 C4 0.5(10) . . . . ?
F3 C3 C4 F4 0.2(10) . . . . ?
C2 C3 C4 F4 -179.7(6) . . . . ?
F3 C3 C4 C5 -178.5(6) . . . . ?
C2 C3 C4 C5 1.6(10) . . . . ?
F4 C4 C5 C6 179.9(6) . . . . ?
C3 C4 C5 C6 -1.4(10) . . . . ?
F4 C4 C5 F5 -0.2(10) . . . . ?
C3 C4 C5 F5 178.5(6) . . . . ?
F5 C5 C6 F6 -0.6(10) . . . . ?
C4 C5 C6 F6 179.4(6) . . . . ?
F5 C5 C6 C1 179.2(6) . . . . ?
C4 C5 C6 C1 -0.9(11) . . . . ?
C2 C1 C6 C5 2.8(10) . . . . ?
Zn1 C1 C6 C5 -163.4(6) . . . . ?
C2 C1 C6 F6 -177.5(6) . . . . ?
Zn1 C1 C6 F6 16.3(9) . . . . ?
N1 Zn2 C7 C12 -35.9(6) . . . . ?
N5 Zn2 C7 C12 91.3(5) . . . . ?
N3 Zn2 C7 C12 -151.5(5) . . . . ?
N1 Zn2 C7 C8 142.3(4) . . . . ?
N5 Zn2 C7 C8 -90.6(5) . . . . ?
N3 Zn2 C7 C8 26.6(5) . . . . ?
C12 C7 C8 F8 179.4(5) . . . . ?
Zn2 C7 C8 F8 1.1(8) . . . . ?
C12 C7 C8 C9 -0.6(9) . . . . ?
Zn2 C7 C8 C9 -178.9(5) . . . . ?
F8 C8 C9 F9 2.2(8) . . . . ?
C7 C8 C9 F9 -177.8(5) . . . . ?
F8 C8 C9 C10 -179.3(5) . . . . ?
C7 C8 C9 C10 0.8(9) . . . . ?
F9 C9 C10 F10 -1.2(9) . . . . ?
C8 C9 C10 F10 -179.8(5) . . . . ?
F9 C9 C10 C11 177.2(5) . . . . ?
C8 C9 C10 C11 -1.3(9) . . . . ?
F10 C10 C11 F11 0.2(9) . . . . ?
C9 C10 C11 F11 -178.2(5) . . . . ?
F10 C10 C11 C12 -179.7(5) . . . . ?
C9 C10 C11 C12 1.8(9) . . . . ?
C8 C7 C12 F12 179.0(5) . . . . ?
Zn2 C7 C12 F12 -2.8(8) . . . . ?
C8 C7 C12 C11 1.1(9) . . . . ?
Zn2 C7 C12 C11 179.4(5) . . . . ?
F11 C11 C12 F12 0.3(8) . . . . ?
C10 C11 C12 F12 -179.7(5) . . . . ?
F11 C11 C12 C7 178.3(5) . . . . ?
C10 C11 C12 C7 -1.8(9) . . . . ?
N3 Zn3 C13 C18 171.7(5) . . . . ?
N8 Zn3 C13 C18 39.6(6) . . . . ?
N6 Zn3 C13 C18 -81.4(6) . . . . ?
N3 Zn3 C13 C14 -9.0(6) . . . . ?
N8 Zn3 C13 C14 -141.1(5) . . . . ?
N6 Zn3 C13 C14 97.9(5) . . . . ?
C18 C13 C14 F14 178.8(6) . . . . ?
Zn3 C13 C14 F14 -0.6(8) . . . . ?
C18 C13 C14 C15 -1.1(10) . . . . ?
Zn3 C13 C14 C15 179.5(5) . . . . ?
C13 C14 C15 F15 -179.4(6) . . . . ?
F14 C14 C15 F15 0.8(9) . . . . ?
C13 C14 C15 C16 -0.2(10) . . . . ?
F14 C14 C15 C16 179.9(6) . . . . ?
F15 C15 C16 F16 -1.2(10) . . . . ?
C14 C15 C16 F16 179.6(6) . . . . ?
F15 C15 C16 C17 -179.7(6) . . . . ?
C14 C15 C16 C17 1.1(10) . . . . ?
F16 C16 C17 F17 0.9(11) . . . . ?
C15 C16 C17 F17 179.4(6) . . . . ?
F16 C16 C17 C18 -179.2(6) . . . . ?
C15 C16 C17 C18 -0.7(11) . . . . ?
C14 C13 C18 C17 1.5(10) . . . . ?
Zn3 C13 C18 C17 -179.1(6) . . . . ?
C14 C13 C18 F18 -177.9(6) . . . . ?
Zn3 C13 C18 F18 1.5(9) . . . . ?
F17 C17 C18 C13 179.2(6) . . . . ?
C16 C17 C18 C13 -0.7(11) . . . . ?
F17 C17 C18 F18 -1.4(10) . . . . ?
C16 C17 C18 F18 178.7(6) . . . . ?
N5 Zn4 C19 C24 166.3(5) . . . . ?
N7 Zn4 C19 C24 27.0(6) . . . . ?
N2 Zn4 C19 C24 -81.6(5) . . . . ?
N5 Zn4 C19 C20 -13.3(6) . . . . ?
N7 Zn4 C19 C20 -152.6(5) . . . . ?
N2 Zn4 C19 C20 98.8(6) . . . . ?
C24 C19 C20 C21 -1.2(10) . . . . ?
Zn4 C19 C20 C21 178.4(5) . . . . ?
C24 C19 C20 F20 179.5(5) . . . . ?
Zn4 C19 C20 F20 -0.9(9) . . . . ?
F20 C20 C21 F21 -0.1(10) . . . . ?
C19 C20 C21 F21 -179.5(6) . . . . ?
F20 C20 C21 C22 -179.4(6) . . . . ?
C19 C20 C21 C22 1.3(11) . . . . ?
F21 C21 C22 F22 -0.3(10) . . . . ?
C20 C21 C22 F22 178.9(6) . . . . ?
F21 C21 C22 C23 -178.9(6) . . . . ?
C20 C21 C22 C23 0.3(10) . . . . ?
F22 C22 C23 F23 -0.1(10) . . . . ?
C21 C22 C23 F23 178.5(6) . . . . ?
F22 C22 C23 C24 179.5(6) . . . . ?
C21 C22 C23 C24 -1.9(10) . . . . ?
C20 C19 C24 C23 -0.5(9) . . . . ?
Zn4 C19 C24 C23 179.8(5) . . . . ?
C20 C19 C24 F24 -178.0(5) . . . . ?
Zn4 C19 C24 F24 2.3(8) . . . . ?
F23 C23 C24 C19 -178.4(6) . . . . ?
C22 C23 C24 C19 2.0(10) . . . . ?
F23 C23 C24 F24 -0.8(9) . . . . ?
C22 C23 C24 F24 179.6(6) . . . . ?
C1 Zn1 N1 N2 -89.3(4) . . . . ?
N7 Zn1 N1 N2 39.0(4) . . . . ?
N4 Zn1 N1 N2 147.3(4) . . . . ?
C1 Zn1 N1 Zn2 153.0(2) . . . . ?
N7 Zn1 N1 Zn2 -78.7(2) . . . . ?
N4 Zn1 N1 Zn2 29.6(2) . . . . ?
C7 Zn2 N1 N2 112.7(4) . . . . ?
N5 Zn2 N1 N2 -27.4(4) . . . . ?
N3 Zn2 N1 N2 -124.7(3) . . . . ?
C7 Zn2 N1 Zn1 -129.2(2) . . . . ?
N5 Zn2 N1 Zn1 90.7(2) . . . . ?
N3 Zn2 N1 Zn1 -6.6(2) . . . . ?
Zn1 N1 N2 C25 -178.8(4) . . . . ?
Zn2 N1 N2 C25 -67.2(5) . . . . ?
Zn1 N1 N2 C26 61.2(5) . . . . ?
Zn2 N1 N2 C26 172.8(4) . . . . ?
Zn1 N1 N2 Zn4 -59.4(3) . . . . ?
Zn2 N1 N2 Zn4 52.2(3) . . . . ?
C19 Zn4 N2 N1 176.3(3) . . . . ?
N5 Zn4 N2 N1 -56.0(3) . . . . ?
N7 Zn4 N2 N1 51.3(3) . . . . ?
C19 Zn4 N2 C25 -65.9(5) . . . . ?
N5 Zn4 N2 C25 61.8(4) . . . . ?
N7 Zn4 N2 C25 169.2(4) . . . . ?
C19 Zn4 N2 C26 56.8(5) . . . . ?
N5 Zn4 N2 C26 -175.5(4) . . . . ?
N7 Zn4 N2 C26 -68.2(4) . . . . ?
C13 Zn3 N3 N4 -98.6(4) . . . . ?
N8 Zn3 N3 N4 36.8(4) . . . . ?
N6 Zn3 N3 N4 147.2(4) . . . . ?
C13 Zn3 N3 Zn2 138.2(2) . . . . ?
N8 Zn3 N3 Zn2 -86.4(2) . . . . ?
N6 Zn3 N3 Zn2 24.0(2) . . . . ?
C7 Zn2 N3 N4 94.3(4) . . . . ?
N1 Zn2 N3 N4 -31.3(4) . . . . ?
N5 Zn2 N3 N4 -131.2(3) . . . . ?
C7 Zn2 N3 Zn3 -137.1(2) . . . . ?
N1 Zn2 N3 Zn3 97.3(2) . . . . ?
N5 Zn2 N3 Zn3 -2.6(2) . . . . ?
Zn3 N3 N4 C27 60.3(5) . . . . ?
Zn2 N3 N4 C27 -177.5(4) . . . . ?
Zn3 N3 N4 C28 178.1(4) . . . . ?
Zn2 N3 N4 C28 -59.7(5) . . . . ?
Zn3 N3 N4 Zn1 -69.5(4) . . . . ?
Zn2 N3 N4 Zn1 52.7(3) . . . . ?
C1 Zn1 N4 N3 179.2(3) . . . . ?
N1 Zn1 N4 N3 -54.3(3) . . . . ?
N7 Zn1 N4 N3 42.9(4) . . . . ?
C1 Zn1 N4 C27 56.3(5) . . . . ?
N1 Zn1 N4 C27 -177.1(5) . . . . ?
N7 Zn1 N4 C27 -79.9(5) . . . . ?
C1 Zn1 N4 C28 -65.9(4) . . . . ?
N1 Zn1 N4 C28 60.7(4) . . . . ?
N7 Zn1 N4 C28 157.8(4) . . . . ?
C19 Zn4 N5 N6 -85.2(4) . . . . ?
N7 Zn4 N5 N6 58.8(4) . . . . ?
N2 Zn4 N5 N6 154.8(4) . . . . ?
C19 Zn4 N5 Zn2 154.4(2) . . . . ?
N7 Zn4 N5 Zn2 -61.5(2) . . . . ?
N2 Zn4 N5 Zn2 34.4(2) . . . . ?
C7 Zn2 N5 N6 91.7(4) . . . . ?
N1 Zn2 N5 N6 -134.1(3) . . . . ?
N3 Zn2 N5 N6 -32.9(4) . . . . ?
C7 Zn2 N5 Zn4 -146.0(2) . . . . ?
N1 Zn2 N5 Zn4 -11.7(2) . . . . ?
N3 Zn2 N5 Zn4 89.4(2) . . . . ?
Zn4 N5 N6 C29 65.0(5) . . . . ?
Zn2 N5 N6 C29 179.6(4) . . . . ?
Zn4 N5 N6 C30 -176.7(4) . . . . ?
Zn2 N5 N6 C30 -62.2(5) . . . . ?
Zn4 N5 N6 Zn3 -61.8(4) . . . . ?
Zn2 N5 N6 Zn3 52.7(4) . . . . ?
N3 Zn3 N6 N5 -48.1(3) . . . . ?
C13 Zn3 N6 N5 -172.4(3) . . . . ?
N8 Zn3 N6 N5 62.0(4) . . . . ?
N3 Zn3 N6 C29 -171.0(4) . . . . ?
C13 Zn3 N6 C29 64.8(5) . . . . ?
N8 Zn3 N6 C29 -60.9(4) . . . . ?
N3 Zn3 N6 C30 68.6(4) . . . . ?
C13 Zn3 N6 C30 -55.7(4) . . . . ?
N8 Zn3 N6 C30 178.7(4) . . . . ?
C1 Zn1 N7 N8 -104.4(5) . . . . ?
N1 Zn1 N7 N8 128.2(4) . . . . ?
N4 Zn1 N7 N8 29.0(4) . . . . ?
C1 Zn1 N7 Zn4 127.6(3) . . . . ?
N1 Zn1 N7 Zn4 0.2(2) . . . . ?
N4 Zn1 N7 Zn4 -99.1(2) . . . . ?
C19 Zn4 N7 N8 85.8(4) . . . . ?
N5 Zn4 N7 N8 -58.9(4) . . . . ?
N2 Zn4 N7 N8 -156.2(4) . . . . ?
C19 Zn4 N7 Zn1 -142.7(2) . . . . ?
N5 Zn4 N7 Zn1 72.6(3) . . . . ?
N2 Zn4 N7 Zn1 -24.7(2) . . . . ?
Zn1 N7 N8 C32 173.4(4) . . . . ?
Zn4 N7 N8 C32 -61.7(5) . . . . ?
Zn1 N7 N8 C31 58.5(6) . . . . ?
Zn4 N7 N8 C31 -176.6(4) . . . . ?
Zn1 N7 N8 Zn3 -62.2(4) . . . . ?
Zn4 N7 N8 Zn3 62.7(4) . . . . ?
N3 Zn3 N8 N7 37.6(4) . . . . ?
C13 Zn3 N8 N7 175.5(3) . . . . ?
N6 Zn3 N8 N7 -63.4(4) . . . . ?
N3 Zn3 N8 C32 156.8(4) . . . . ?
C13 Zn3 N8 C32 -65.2(5) . . . . ?
N6 Zn3 N8 C32 55.9(5) . . . . ?
N3 Zn3 N8 C31 -82.5(4) . . . . ?
C13 Zn3 N8 C31 55.4(5) . . . . ?
N6 Zn3 N8 C31 176.5(4) . . . . ?
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 0.500 0.032 0.250 211 41 ' '
2 0.500 -0.033 0.750 211 41 ' '
3 0.000 0.467 0.750 211 41 ' '
4 0.000 0.532 0.250 211 41 ' '
