#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:04:44 +0100 (vie 25 de mar de 2016) $
#$Revision: 179878 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/74/7017416.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_7017416
loop_
_publ_author_name
'Bollermann, Timo'
'Schwedler, Inke'
'Molon, Mariusz'
'Freitag, Kerstin'
'Gemel, Christian'
'Seidel, Rüdiger W'
'Fischer, Roland A.'
_publ_section_title
;
 Zinc-rich compounds of iron and cobalt: Formation of [Fe(2)Zn(n)] (n =
 2-4) and [Co(2)Zn(3)] cores.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12570
_journal_page_last               12577
_journal_paper_doi               10.1039/c1dt11386k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H38 Fe2 O10 Zn4, 2(C4 H8 O)'
_chemical_formula_sum            'C32 H54 Fe2 O12 Zn4'
_chemical_formula_weight         1003.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.416(5)
_cell_length_b                   14.321(3)
_cell_length_c                   14.392(3)
_cell_measurement_reflns_used    4451
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      29.1766
_cell_measurement_theta_min      2.8387
_cell_volume                     3945.5(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XcaliburTM2, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41446
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    3.164
_exptl_absorpt_correction_T_max  0.8328
_exptl_absorpt_correction_T_min  0.5428
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6942
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0584
_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)+(0.0659P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                3970
_reflns_number_total             6942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11386k.txt
_cod_data_source_block           2
_cod_original_cell_volume        3945.4(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7017416
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.01234(4) 0.10090(6) 0.09573(6) 0.0298(2) Uani 1 1 d . . .
Zn2 Zn 0.09857(4) -0.04637(6) 0.07100(6) 0.0328(3) Uani 1 1 d . . .
Fe1 Fe -0.02336(6) -0.06479(7) 0.06335(8) 0.0287(3) Uani 1 1 d . . .
O1 O 0.0257(3) -0.2570(4) 0.0911(4) 0.0437(15) Uani 1 1 d . . .
O2 O 0.0075(4) -0.0247(4) 0.2716(4) 0.0567(18) Uani 1 1 d . . .
O3 O 0.1682(3) 0.1118(4) -0.0261(5) 0.0624(19) Uani 1 1 d . . .
O4 O -0.0612(3) 0.1824(3) 0.1256(4) 0.0374(14) Uani 1 1 d . . .
O5 O 0.0891(3) 0.1684(4) 0.2042(4) 0.0445(15) Uani 1 1 d . . .
C1 C 0.0079(4) -0.1789(6) 0.0759(6) 0.038(2) Uani 1 1 d . . .
C2 C -0.0024(5) -0.0363(5) 0.1875(6) 0.042(2) Uani 1 1 d . . .
C3 C 0.1125(5) 0.0859(6) -0.0334(6) 0.045(2) Uani 1 1 d . . .
C4 C -0.0701(4) 0.2833(5) 0.1105(7) 0.047(2) Uani 1 1 d . . .
H4A H -0.0834 0.2987 0.0393 0.057 Uiso 1 1 calc R . .
H4B H -0.0261 0.3164 0.1473 0.057 Uiso 1 1 calc R . .
C5 C -0.1264(4) 0.3111(6) 0.1481(7) 0.047(2) Uani 1 1 d . . .
H5A H -0.1553 0.3618 0.1073 0.057 Uiso 1 1 calc R . .
H5B H -0.1066 0.3323 0.2178 0.057 Uiso 1 1 calc R . .
C6 C -0.1691(4) 0.2225(6) 0.1397(8) 0.054(3) Uani 1 1 d . . .
H6A H -0.1924 0.2217 0.1896 0.064 Uiso 1 1 calc R . .
H6B H -0.2049 0.2165 0.0728 0.064 Uiso 1 1 calc R . .
C7 C -0.1168(4) 0.1474(6) 0.1584(6) 0.044(2) Uani 1 1 d . . .
H7A H -0.0981 0.1319 0.2299 0.052 Uiso 1 1 calc R . .
H7B H -0.1381 0.0905 0.1210 0.052 Uiso 1 1 calc R . .
C8 C 0.0862(5) 0.1879(6) 0.3036(6) 0.055(3) Uani 1 1 d . . .
H8A H 0.0528 0.1455 0.3186 0.066 Uiso 1 1 calc R . .
H8B H 0.0720 0.2533 0.3084 0.066 Uiso 1 1 calc R . .
C9 C 0.1592(6) 0.1708(8) 0.3727(7) 0.082(4) Uani 1 1 d . . .
H9A H 0.1673 0.1036 0.3888 0.099 Uiso 1 1 calc R . .
H9B H 0.1692 0.2066 0.4350 0.099 Uiso 1 1 calc R . .
C10 C 0.2028(5) 0.2051(8) 0.3136(7) 0.081(4) Uani 1 1 d . . .
H10A H 0.2503 0.1779 0.3385 0.097 Uiso 1 1 calc R . .
H10B H 0.2064 0.2741 0.3155 0.097 Uiso 1 1 calc R . .
C11 C 0.1616(4) 0.1702(6) 0.2091(6) 0.052(2) Uani 1 1 d . . .
H11A H 0.1674 0.2131 0.1585 0.062 Uiso 1 1 calc R . .
H11B H 0.1773 0.1071 0.1983 0.062 Uiso 1 1 calc R . .
C12 C 0.1917(4) -0.0987(6) 0.1380(6) 0.049(2) Uani 1 1 d . . .
H12A H 0.1885 -0.1508 0.1804 0.074 Uiso 1 1 calc R . .
H12B H 0.2224 -0.0503 0.1788 0.074 Uiso 1 1 calc R . .
H12C H 0.2109 -0.1212 0.0885 0.074 Uiso 1 1 calc R . .
Zn3 Zn 0.50418(5) -0.10503(6) 0.41579(7) 0.0358(3) Uani 1 1 d . . .
Zn4 Zn 0.40021(5) -0.03773(7) 0.47813(7) 0.0378(3) Uani 1 1 d . . .
Fe2 Fe 0.47804(6) 0.06221(8) 0.41185(8) 0.0338(3) Uani 1 1 d . . .
O6 O 0.5396(4) 0.0358(5) 0.2615(5) 0.069(2) Uani 1 1 d . . .
O7 O 0.3355(3) 0.0731(5) 0.2733(5) 0.067(2) Uani 1 1 d . A .
O8 O 0.4981(4) -0.2640(5) 0.5687(5) 0.080(2) Uani 1 1 d . . .
O10 O 0.4273(3) -0.1855(4) 0.3191(4) 0.0432(15) Uani 1 1 d . A .
C13 C 0.5170(5) 0.0415(6) 0.3255(7) 0.050(2) Uani 1 1 d . A .
C14 C 0.3910(5) 0.0650(6) 0.3336(6) 0.047(2) Uani 1 1 d . . .
C15 C 0.5067(5) -0.1827(6) 0.5708(6) 0.047(2) Uani 1 1 d . . .
O9 O 0.5782(5) -0.1813(7) 0.3862(9) 0.049(3) Uani 0.805(8) 1 d PD A 1
C16 C 0.5702(5) -0.2029(8) 0.2850(7) 0.048(3) Uani 0.805(8) 1 d PD A 1
H16A H 0.5369 -0.1593 0.2388 0.058 Uiso 0.805(8) 1 calc PR A 1
H16B H 0.5529 -0.2675 0.2682 0.058 Uiso 0.805(8) 1 calc PR A 1
C17 C 0.6414(6) -0.1924(9) 0.2790(9) 0.061(4) Uani 0.805(8) 1 d PD A 1
H17A H 0.6512 -0.1267 0.2669 0.073 Uiso 0.805(8) 1 calc PR A 1
H17B H 0.6475 -0.2326 0.2266 0.073 Uiso 0.805(8) 1 calc PR A 1
C18 C 0.6877(6) -0.2253(10) 0.3835(8) 0.057(4) Uani 0.805(8) 1 d PD A 1
H18A H 0.6893 -0.2943 0.3879 0.069 Uiso 0.805(8) 1 calc PR A 1
H18B H 0.7359 -0.2008 0.4014 0.069 Uiso 0.805(8) 1 calc PR A 1
C19 C 0.6509(5) -0.1840(8) 0.4490(8) 0.056(3) Uani 0.805(8) 1 d PD A 1
H19A H 0.6576 -0.2238 0.5079 0.067 Uiso 0.805(8) 1 calc PR A 1
H19B H 0.6686 -0.1205 0.4714 0.067 Uiso 0.805(8) 1 calc PR A 1
O9' O 0.572(2) -0.170(3) 0.364(5) 0.049(3) Uani 0.195(8) 1 d PD A 2
C16' C 0.5848(17) -0.270(3) 0.374(3) 0.048(3) Uani 0.195(8) 1 d PD A 2
H16C H 0.5609 -0.3024 0.3102 0.058 Uiso 0.195(8) 1 calc PR A 2
H16D H 0.5686 -0.2968 0.4255 0.058 Uiso 0.195(8) 1 calc PR A 2
C17' C 0.6636(18) -0.277(3) 0.403(3) 0.061(4) Uani 0.195(8) 1 d PD A 2
H17C H 0.6787 -0.3400 0.3910 0.073 Uiso 0.195(8) 1 calc PR A 2
H17D H 0.6879 -0.2592 0.4733 0.073 Uiso 0.195(8) 1 calc PR A 2
C18' C 0.674(3) -0.203(3) 0.330(4) 0.057(4) Uani 0.195(8) 1 d PD A 2
H18C H 0.7231 -0.1840 0.3493 0.069 Uiso 0.195(8) 1 calc PR A 2
H18D H 0.6573 -0.2271 0.2614 0.069 Uiso 0.195(8) 1 calc PR A 2
C19' C 0.628(2) -0.124(2) 0.342(3) 0.056(3) Uani 0.195(8) 1 d PD A 2
H19C H 0.6547 -0.0816 0.3970 0.067 Uiso 0.195(8) 1 calc PR A 2
H19D H 0.6096 -0.0866 0.2803 0.067 Uiso 0.195(8) 1 calc PR A 2
C20 C 0.4022(5) -0.2769(7) 0.3368(7) 0.062(3) Uani 1 1 d . . .
H20A H 0.3881 -0.2748 0.3960 0.074 Uiso 1 1 calc R A .
H20B H 0.4394 -0.3244 0.3479 0.074 Uiso 1 1 calc R . .
C21 C 0.3420(5) -0.3002(7) 0.2485(8) 0.074(3) Uani 1 1 d . A .
H21A H 0.3394 -0.3683 0.2359 0.089 Uiso 1 1 calc R . .
H21B H 0.2978 -0.2792 0.2557 0.089 Uiso 1 1 calc R . .
C22 C 0.3555(5) -0.2497(7) 0.1690(8) 0.075(4) Uani 1 1 d . . .
H22A H 0.3118 -0.2389 0.1123 0.090 Uiso 1 1 calc R A .
H22B H 0.3890 -0.2837 0.1457 0.090 Uiso 1 1 calc R . .
C23 C 0.3867(5) -0.1573(7) 0.2199(7) 0.064(3) Uani 1 1 d . A .
H23A H 0.4166 -0.1278 0.1867 0.076 Uiso 1 1 calc R . .
H23B H 0.3495 -0.1130 0.2197 0.076 Uiso 1 1 calc R . .
C24 C 0.3037(4) -0.0751(6) 0.4539(7) 0.056(3) Uani 1 1 d . . .
H24A H 0.3020 -0.1162 0.5074 0.084 Uiso 1 1 calc R A .
H24B H 0.2854 -0.1084 0.3906 0.084 Uiso 1 1 calc R . .
H24C H 0.2752 -0.0195 0.4514 0.084 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
O5 Zn1 O4 89.6(2) . .
O5 Zn1 Fe1 121.68(16) . 3
O4 Zn1 Fe1 128.99(15) . 3
O5 Zn1 C2 100.0(3) . .
O4 Zn1 C2 96.1(2) . .
Fe1 Zn1 C2 114.0(2) 3 .
O5 Zn1 Fe1 134.25(17) . .
O4 Zn1 Fe1 113.17(15) . .
Fe1 Zn1 Fe1 74.74(5) 3 .
C2 Zn1 Fe1 41.3(2) . .
O5 Zn1 Zn2 167.70(17) . 3
O4 Zn1 Zn2 84.58(15) . 3
Fe1 Zn1 Zn2 56.05(4) 3 3
C2 Zn1 Zn2 91.4(2) . 3
Fe1 Zn1 Zn2 58.02(3) . 3
O5 Zn1 Zn2 95.89(15) . .
O4 Zn1 Zn2 166.42(15) . .
Fe1 Zn1 Zn2 57.42(4) 3 .
C2 Zn1 Zn2 70.7(2) . .
Fe1 Zn1 Zn2 54.66(4) . .
Zn2 Zn1 Zn2 92.15(4) 3 .
C12 Zn2 Fe1 140.6(3) . .
C12 Zn2 C3 107.0(3) . .
Fe1 Zn2 C3 112.2(2) . .
C12 Zn2 Fe1 146.5(3) . 3
Fe1 Zn2 Fe1 72.67(5) . 3
C3 Zn2 Fe1 40.3(2) . 3
C12 Zn2 Zn1 132.7(3) . 3
Fe1 Zn2 Zn1 54.88(4) . 3
C3 Zn2 Zn1 85.5(2) . 3
Fe1 Zn2 Zn1 55.12(4) 3 3
C12 Zn2 Zn1 139.3(3) . .
Fe1 Zn2 Zn1 55.03(4) . .
C3 Zn2 Zn1 73.6(2) . .
Fe1 Zn2 Zn1 53.13(4) 3 .
Zn1 Zn2 Zn1 87.85(4) 3 .
C2 Fe1 C1 99.4(4) . .
C2 Fe1 C3 99.1(4) . 3
C1 Fe1 C3 100.2(4) . 3
C2 Fe1 Zn1 161.6(3) . 3
C1 Fe1 Zn1 75.4(3) . 3
C3 Fe1 Zn1 99.2(3) 3 3
C2 Fe1 Zn2 92.6(3) . .
C1 Fe1 Zn2 76.6(3) . .
C3 Fe1 Zn2 168.3(3) 3 .
Zn1 Fe1 Zn2 69.07(5) 3 .
C2 Fe1 Zn1 68.3(3) . .
C1 Fe1 Zn1 143.7(3) . .
C3 Fe1 Zn1 115.2(3) 3 .
Zn1 Fe1 Zn1 105.26(5) 3 .
Zn2 Fe1 Zn1 70.31(4) . .
C2 Fe1 Zn2 120.0(3) . 3
C1 Fe1 Zn2 139.8(3) . 3
C3 Fe1 Zn2 67.7(3) 3 3
Zn1 Fe1 Zn2 69.46(4) 3 3
Zn2 Fe1 Zn2 107.33(5) . 3
Zn1 Fe1 Zn2 66.86(4) . 3
C7 O4 C4 108.4(6) . .
C7 O4 Zn1 125.3(4) . .
C4 O4 Zn1 126.2(5) . .
C11 O5 C8 109.4(6) . .
C11 O5 Zn1 123.0(5) . .
C8 O5 Zn1 123.6(5) . .
O1 C1 Fe1 173.4(7) . .
O2 C2 Fe1 173.1(8) . .
O2 C2 Zn1 115.9(6) . .
Fe1 C2 Zn1 70.4(3) . .
O3 C3 Fe1 168.2(8) . 3
O3 C3 Zn2 119.9(7) . .
Fe1 C3 Zn2 71.9(3) 3 .
O4 C4 C5 106.4(7) . .
O4 C4 H4A 110.4 . .
C5 C4 H4A 110.4 . .
O4 C4 H4B 110.4 . .
C5 C4 H4B 110.4 . .
H4A C4 H4B 108.6 . .
C4 C5 C6 104.1(7) . .
C4 C5 H5A 110.9 . .
C6 C5 H5A 110.9 . .
C4 C5 H5B 110.9 . .
C6 C5 H5B 110.9 . .
H5A C5 H5B 109.0 . .
C7 C6 C5 103.6(7) . .
C7 C6 H6A 111.0 . .
C5 C6 H6A 111.0 . .
C7 C6 H6B 111.0 . .
C5 C6 H6B 111.0 . .
H6A C6 H6B 109.0 . .
O4 C7 C6 106.6(7) . .
O4 C7 H7A 110.4 . .
C6 C7 H7A 110.4 . .
O4 C7 H7B 110.4 . .
C6 C7 H7B 110.4 . .
H7A C7 H7B 108.6 . .
O5 C8 C9 104.3(7) . .
O5 C8 H8A 110.9 . .
C9 C8 H8A 110.9 . .
O5 C8 H8B 110.9 . .
C9 C8 H8B 110.9 . .
H8A C8 H8B 108.9 . .
C8 C9 C10 102.6(8) . .
C8 C9 H9A 111.3 . .
C10 C9 H9A 111.3 . .
C8 C9 H9B 111.3 . .
C10 C9 H9B 111.3 . .
H9A C9 H9B 109.2 . .
C9 C10 C11 102.5(8) . .
C9 C10 H10A 111.3 . .
C11 C10 H10A 111.3 . .
C9 C10 H10B 111.3 . .
C11 C10 H10B 111.3 . .
H10A C10 H10B 109.2 . .
O5 C11 C10 104.8(7) . .
O5 C11 H11A 110.8 . .
C10 C11 H11A 110.8 . .
O5 C11 H11B 110.8 . .
C10 C11 H11B 110.8 . .
H11A C11 H11B 108.9 . .
Zn2 C12 H12A 109.5 . .
Zn2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Zn2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O9' Zn3 O9 9.5(19) . .
O9' Zn3 O10 87.4(16) . .
O9 Zn3 O10 90.3(4) . .
O9' Zn3 Fe2 128.0(12) . .
O9 Zn3 Fe2 134.0(3) . .
O10 Zn3 Fe2 115.09(16) . .
O9' Zn3 Fe2 127.4(18) . 3_656
O9 Zn3 Fe2 119.2(3) . 3_656
O10 Zn3 Fe2 129.39(17) . 3_656
Fe2 Zn3 Fe2 74.57(5) . 3_656
O9' Zn3 C15 108.8(15) . .
O9 Zn3 C15 99.4(4) . .
O10 Zn3 C15 97.5(3) . .
Fe2 Zn3 C15 113.3(2) . .
Fe2 Zn3 C15 41.7(2) 3_656 .
O9' Zn3 C13 89.3(13) . .
O9 Zn3 C13 97.0(4) . .
O10 Zn3 C13 108.0(3) . .
Fe2 Zn3 C13 40.3(2) . .
Fe2 Zn3 C13 107.8(2) 3_656 .
C15 Zn3 C13 149.5(3) . .
O9' Zn3 Zn4 172.2(13) . .
O9 Zn3 Zn4 166.9(3) . .
O10 Zn3 Zn4 85.56(16) . .
Fe2 Zn3 Zn4 58.56(4) . .
Fe2 Zn3 Zn4 56.15(4) 3_656 .
C15 Zn3 Zn4 68.9(2) . .
C13 Zn3 Zn4 96.1(2) . .
O9' Zn3 Zn4 95.5(15) . 3_656
O9 Zn3 Zn4 94.4(3) . 3_656
O10 Zn3 Zn4 168.14(16) . 3_656
Fe2 Zn3 Zn4 54.46(4) . 3_656
Fe2 Zn3 Zn4 56.70(4) 3_656 3_656
C15 Zn3 Zn4 92.5(2) . 3_656
C13 Zn3 Zn4 60.7(2) . 3_656
Zn4 Zn3 Zn4 92.07(4) . 3_656
C24 Zn4 Fe2 143.7(3) . 3_656
C24 Zn4 C14 103.5(3) . .
Fe2 Zn4 C14 112.7(2) 3_656 .
C24 Zn4 Fe2 143.7(3) . .
Fe2 Zn4 Fe2 72.57(5) 3_656 .
C14 Zn4 Fe2 40.3(2) . .
C24 Zn4 Zn3 133.7(3) . .
Fe2 Zn4 Zn3 55.89(4) 3_656 .
C14 Zn4 Zn3 77.2(2) . .
Fe2 Zn4 Zn3 54.85(4) . .
C24 Zn4 Zn3 138.4(3) . 3_656
Fe2 Zn4 Zn3 54.01(4) 3_656 3_656
C14 Zn4 Zn3 82.2(2) . 3_656
Fe2 Zn4 Zn3 53.43(4) . 3_656
Zn3 Zn4 Zn3 87.93(4) . 3_656
C13 Fe2 C14 99.3(4) . .
C13 Fe2 C15 99.7(4) . 3_656
C14 Fe2 C15 99.2(4) . 3_656
C13 Fe2 Zn3 72.3(3) . .
C14 Fe2 Zn3 101.7(3) . .
C15 Fe2 Zn3 158.6(3) 3_656 .
C13 Fe2 Zn3 146.1(3) . 3_656
C14 Fe2 Zn3 114.0(3) . 3_656
C15 Fe2 Zn3 69.8(3) 3_656 3_656
Zn3 Fe2 Zn3 105.43(5) . 3_656
C13 Fe2 Zn4 79.8(3) . 3_656
C14 Fe2 Zn4 173.1(3) . 3_656
C15 Fe2 Zn4 87.7(3) 3_656 3_656
Zn3 Fe2 Zn4 71.53(4) . 3_656
Zn3 Fe2 Zn4 67.95(5) 3_656 3_656
C13 Fe2 Zn4 132.6(3) . .
C14 Fe2 Zn4 68.1(3) . .
C15 Fe2 Zn4 126.8(3) 3_656 .
Zn3 Fe2 Zn4 66.60(4) . .
Zn3 Fe2 Zn4 69.87(5) 3_656 .
Zn4 Fe2 Zn4 107.43(5) 3_656 .
C13 Fe2 Fe2 115.8(3) . 3_656
C14 Fe2 Fe2 120.2(3) . 3_656
C15 Fe2 Fe2 118.8(3) 3_656 3_656
Zn3 Fe2 Fe2 52.82(4) . 3_656
Zn3 Fe2 Fe2 52.62(4) 3_656 3_656
Zn4 Fe2 Fe2 55.15(5) 3_656 3_656
Zn4 Fe2 Fe2 52.28(4) . 3_656
C23 O10 C20 108.0(6) . .
C23 O10 Zn3 123.9(5) . .
C20 O10 Zn3 128.1(5) . .
O6 C13 Fe2 172.6(9) . .
O6 C13 Zn3 119.2(7) . .
Fe2 C13 Zn3 67.4(3) . .
O7 C14 Fe2 171.7(8) . .
O7 C14 Zn4 116.7(7) . .
Fe2 C14 Zn4 71.6(3) . .
O8 C15 Fe2 173.7(7) . 3_656
O8 C15 Zn3 117.7(6) . .
Fe2 C15 Zn3 68.5(3) 3_656 .
C16 O9 C19 110.9(8) . .
C16 O9 Zn3 119.8(7) . .
C19 O9 Zn3 124.2(8) . .
O9 C16 C17 105.4(8) . .
O9 C16 H16A 110.7 . .
C17 C16 H16A 110.7 . .
O9 C16 H16B 110.7 . .
C17 C16 H16B 110.7 . .
H16A C16 H16B 108.8 . .
C16 C17 C18 101.1(9) . .
C16 C17 H17A 111.6 . .
C18 C17 H17A 111.6 . .
C16 C17 H17B 111.6 . .
C18 C17 H17B 111.6 . .
H17A C17 H17B 109.4 . .
C19 C18 C17 102.7(9) . .
C19 C18 H18A 111.2 . .
C17 C18 H18A 111.2 . .
C19 C18 H18B 111.2 . .
C17 C18 H18B 111.2 . .
H18A C18 H18B 109.2 . .
O9 C19 C18 104.1(8) . .
O9 C19 H19A 110.9 . .
C18 C19 H19A 110.9 . .
O9 C19 H19B 110.9 . .
C18 C19 H19B 110.9 . .
H19A C19 H19B 108.9 . .
C19' O9' C16' 110.6(18) . .
C19' O9' Zn3 124(3) . .
C16' O9' Zn3 123(3) . .
O9' C16' C17' 103(2) . .
O9' C16' H16C 111.2 . .
C17' C16' H16C 111.2 . .
O9' C16' H16D 111.2 . .
C17' C16' H16D 111.2 . .
H16C C16' H16D 109.1 . .
C16' C17' C18' 98(2) . .
C16' C17' H17C 112.1 . .
C18' C17' H17C 112.1 . .
C16' C17' H17D 112.1 . .
C18' C17' H17D 112.1 . .
H17C C17' H17D 109.8 . .
C19' C18' C17' 102(2) . .
C19' C18' H18C 111.4 . .
C17' C18' H18C 111.4 . .
C19' C18' H18D 111.4 . .
C17' C18' H18D 111.4 . .
H18C C18' H18D 109.3 . .
O9' C19' C18' 103.6(18) . .
O9' C19' H19C 111.0 . .
C18' C19' H19C 111.0 . .
O9' C19' H19D 111.0 . .
C18' C19' H19D 111.0 . .
H19C C19' H19D 109.0 . .
O10 C20 C21 107.0(8) . .
O10 C20 H20A 110.3 . .
C21 C20 H20A 110.3 . .
O10 C20 H20B 110.3 . .
C21 C20 H20B 110.3 . .
H20A C20 H20B 108.6 . .
C22 C21 C20 103.8(8) . .
C22 C21 H21A 111.0 . .
C20 C21 H21A 111.0 . .
C22 C21 H21B 111.0 . .
C20 C21 H21B 111.0 . .
H21A C21 H21B 109.0 . .
C21 C22 C23 102.3(8) . .
C21 C22 H22A 111.3 . .
C23 C22 H22A 111.3 . .
C21 C22 H22B 111.3 . .
C23 C22 H22B 111.3 . .
H22A C22 H22B 109.2 . .
O10 C23 C22 103.4(7) . .
O10 C23 H23A 111.1 . .
C22 C23 H23A 111.1 . .
O10 C23 H23B 111.1 . .
C22 C23 H23B 111.1 . .
H23A C23 H23B 109.0 . .
Zn4 C24 H24A 109.5 . .
Zn4 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
Zn4 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.032(5) .
Zn1 O4 2.061(5) .
Zn1 Fe1 2.4327(14) 3
Zn1 C2 2.443(8) .
Zn1 Fe1 2.4785(14) .
Zn1 Zn2 2.7780(15) 3
Zn1 Zn2 2.8477(13) .
Zn2 C12 1.958(8) .
Zn2 Fe1 2.4673(15) .
Zn2 C3 2.494(9) .
Zn2 Fe1 2.5625(14) 3
Zn2 Zn1 2.7780(15) 3
Fe1 C2 1.736(9) .
Fe1 C1 1.741(9) .
Fe1 C3 1.744(9) 3
Fe1 Zn1 2.4327(14) 3
Fe1 Zn2 2.5625(14) 3
O1 C1 1.172(9) .
O2 C2 1.167(9) .
O3 C3 1.167(10) .
O4 C7 1.462(9) .
O4 C4 1.463(9) .
O5 C11 1.457(9) .
O5 C8 1.479(10) .
C3 Fe1 1.744(9) 3
C4 C5 1.484(11) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.521(11) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.472(11) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.496(12) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.513(15) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.530(12) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
Zn3 O9' 2.02(3) .
Zn3 O9 2.026(8) .
Zn3 O10 2.051(5) .
Zn3 Fe2 2.4502(15) .
Zn3 Fe2 2.4567(15) 3_656
Zn3 C15 2.478(8) .
Zn3 C13 2.529(9) .
Zn3 Zn4 2.7502(14) .
Zn3 Zn4 2.8722(14) 3_656
Zn4 C24 1.953(8) .
Zn4 Fe2 2.4643(17) 3_656
Zn4 C14 2.501(9) .
Zn4 Fe2 2.5566(15) .
Zn4 Zn3 2.8722(14) 3_656
Fe2 C13 1.718(10) .
Fe2 C14 1.742(9) .
Fe2 C15 1.756(9) 3_656
Fe2 Zn3 2.4567(15) 3_656
Fe2 Zn4 2.4642(17) 3_656
Fe2 Fe2 2.972(2) 3_656
O6 C13 1.167(10) .
O7 C14 1.169(9) .
O8 C15 1.176(9) .
O10 C23 1.438(10) .
O10 C20 1.461(10) .
C15 Fe2 1.756(9) 3_656
O9 C16 1.441(13) .
O9 C19 1.447(11) .
C16 C17 1.493(12) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.546(15) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.515(12) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
O9' C19' 1.448(17) .
O9' C16' 1.448(17) .
C16' C17' 1.518(18) .
C16' H16C 0.9900 .
C16' H16D 0.9900 .
C17' C18' 1.55(2) .
C17' H17C 0.9900 .
C17' H17D 0.9900 .
C18' C19' 1.518(18) .
C18' H18C 0.9900 .
C18' H18D 0.9900 .
C19' H19C 0.9900 .
C19' H19D 0.9900 .
C20 C21 1.467(12) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.457(14) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.539(12) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 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 0.301 0.000 -0.199 488 107 '4 tetrahydrofurane'
2 0.853 0.500 0.853 488 107 '4 tetrahydrofurane'
