# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Kimoon Kim'
_publ_contact_author_address     
;
Department of Chemistry
Pohang University of Science and Technology
National Creative Research Initiati
Pohang
Gyeongbuk
790-784
SOUTH KOREA
;

_publ_contact_author_email       KKIM@POSTECH.AC.KR

_publ_section_title              
;
Vapor phase inclusion of ferrocene and its derivative
in a microporous metal-organic porous mateial and its structural
characterization by single crystal X-ray diffraction
;
loop_
_publ_author_name
'Kimoon Kim.'
'Hyungphil Chun.'
'Hyunuk Kim.'
'Ghyung Hwa Kim.'
;
Heung-Soo Lee
;

data_'Fc@MOF-5'
_database_code_depnum_ccdc_archive 'CCDC 603946'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Ferrocene@MOF-5
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 O13 Zn4, C70 H70 Fe7'
_chemical_formula_sum            'C94 H82 Fe7 O13 Zn4'
_chemical_formula_weight         2072.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0021 '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 -0.0042 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.1990 1.0513 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.1588 1.7659 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pa-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   25.507(3)
_cell_length_b                   25.507(3)
_cell_length_c                   25.507(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     16594(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8416
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_correction_T_min  0.4944
_exptl_absorpt_correction_T_max  0.6567
_exptl_absorpt_process_details   HKL2000

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.80000
_diffrn_radiation_type           'white beam'
_diffrn_radiation_source         'synchrotron radiation'
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Quantum210
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56823
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         30.25
_reflns_number_total             5792
_reflns_number_gt                5582
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Quantum210
_computing_cell_refinement       Quantum210
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+129.0302P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00068(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5792
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.186787(19) 0.828437(19) 0.232658(19) 0.00753(15) Uani 1 1 d . . .
Zn2 Zn 0.266112(19) 0.733888(19) 0.233888(19) 0.0080(2) Uani 1 3 d S . .
Fe1 Fe 0.34831(4) 0.91639(3) 0.14171(3) 0.0311(2) Uani 1 1 d . . .
Fe2 Fe 0.18003(4) 1.02747(4) -0.00038(4) 0.0381(3) Uani 1 1 d . . .
Fe3 Fe 0.07771(4) 0.92229(4) 0.42229(4) 0.0453(4) Uani 1 3 d S . .
O1 O 0.22230(12) 0.77770(12) 0.27770(12) 0.0094(10) Uani 1 3 d S . .
O2 O 0.20145(13) 0.81828(13) 0.15753(12) 0.0137(7) Uani 1 1 d . . .
O3 O 0.18056(13) 0.76601(13) -0.11112(12) 0.0142(7) Uani 1 1 d . . .
O4 O 0.24729(13) 0.70916(13) -0.10184(12) 0.0152(7) Uani 1 1 d . . .
O5 O 0.26084(13) 0.75335(14) 0.16104(12) 0.0158(7) Uani 1 1 d . . .
C1 C 0.22918(17) 0.78255(18) 0.13679(17) 0.0126(9) Uani 1 1 d . . .
C2 C 0.22461(18) 0.77326(18) 0.07947(17) 0.0131(9) Uani 1 1 d . . .
C3 C 0.19482(19) 0.80629(19) 0.04748(18) 0.0153(9) Uani 1 1 d . . .
H3A H 0.1776 0.8359 0.0621 0.018 Uiso 1 1 calc R . .
C4 C 0.19042(18) 0.79559(19) -0.00577(17) 0.0146(9) Uani 1 1 d . . .
H4A H 0.1703 0.8179 -0.0277 0.017 Uiso 1 1 calc R . .
C5 C 0.2484(2) 0.7292(2) 0.05840(19) 0.0203(10) Uani 1 1 d . . .
H5A H 0.2676 0.7062 0.0805 0.024 Uiso 1 1 calc R . .
C6 C 0.2443(2) 0.7186(2) 0.00539(19) 0.0215(11) Uani 1 1 d . . .
H6A H 0.2609 0.6886 -0.0090 0.026 Uiso 1 1 calc R . .
C7 C 0.21420(18) 0.74171(17) -0.08457(17) 0.0119(9) Uani 1 1 d . . .
C8 C 0.21574(18) 0.75197(18) -0.02682(17) 0.0139(9) Uani 1 1 d . . .
C1A C 0.3666(3) 0.8385(3) 0.1539(3) 0.0391(15) Uani 1 1 d . . .
H1AA H 0.3533 0.8081 0.1330 0.047 Uiso 1 1 calc R . .
C2A C 0.4127(3) 0.8685(3) 0.1429(3) 0.0498(19) Uani 1 1 d . . .
H2AA H 0.4375 0.8625 0.1131 0.060 Uiso 1 1 calc R . .
C3A C 0.4174(3) 0.9078(3) 0.1818(4) 0.055(2) Uani 1 1 d . . .
H3AA H 0.4460 0.9343 0.1847 0.066 Uiso 1 1 calc R . .
C4A C 0.3739(3) 0.9023(3) 0.2160(3) 0.0407(15) Uani 1 1 d . . .
H4AA H 0.3665 0.9247 0.2473 0.049 Uiso 1 1 calc R . .
C5A C 0.3427(3) 0.8604(3) 0.1983(3) 0.0352(14) Uani 1 1 d . . .
H5AA H 0.3095 0.8478 0.2150 0.042 Uiso 1 1 calc R . .
C6A C 0.2933(5) 0.9175(3) 0.0855(5) 0.080(4) Uani 1 1 d . . .
H6AA H 0.2783 0.8862 0.0673 0.096 Uiso 1 1 calc R . .
C7A C 0.3371(5) 0.9472(4) 0.0684(3) 0.071(3) Uani 1 1 d . . .
H7AA H 0.3590 0.9409 0.0364 0.085 Uiso 1 1 calc R . .
C8A C 0.3425(5) 0.9875(3) 0.1045(4) 0.073(3) Uani 1 1 d . . .
H8AA H 0.3708 1.0147 0.1037 0.087 Uiso 1 1 calc R . .
C9A C 0.3044(5) 0.9838(4) 0.1426(4) 0.071(3) Uani 1 1 d . . .
H9AA H 0.2999 1.0080 0.1732 0.085 Uiso 1 1 calc R . .
C10A C 0.2737(4) 0.9406(4) 0.1314(5) 0.075(3) Uani 1 1 d . . .
H10A H 0.2424 0.9285 0.1518 0.090 Uiso 1 1 calc R . .
C1B C 0.1166(3) 0.9876(3) 0.0278(4) 0.053(2) Uani 1 1 d . . .
H1BA H 0.0885 1.0017 0.0512 0.064 Uiso 1 1 calc R . .
C2B C 0.1623(3) 0.9624(3) 0.0431(3) 0.0489(18) Uani 1 1 d . . .
H2BA H 0.1734 0.9564 0.0802 0.059 Uiso 1 1 calc R . .
C3B C 0.1908(4) 0.9480(3) -0.0005(3) 0.053(2) Uani 1 1 d . . .
H3BA H 0.2254 0.9297 -0.0001 0.063 Uiso 1 1 calc R . .
C4B C 0.1635(4) 0.9645(3) -0.0457(3) 0.063(3) Uani 1 1 d . . .
H4BA H 0.1746 0.9590 -0.0829 0.075 Uiso 1 1 calc R . .
C5B C 0.1174(4) 0.9888(3) -0.0288(4) 0.067(3) Uani 1 1 d . . .
H5BA H 0.0895 1.0040 -0.0519 0.080 Uiso 1 1 calc R . .
C6B C 0.1743(4) 1.1029(3) 0.0251(5) 0.069(3) Uani 1 1 d . . .
H6BA H 0.1443 1.1179 0.0455 0.083 Uiso 1 1 calc R . .
C7B C 0.2193(4) 1.0786(4) 0.0469(4) 0.074(3) Uani 1 1 d . . .
H7BA H 0.2268 1.0737 0.0851 0.089 Uiso 1 1 calc R . .
C8B C 0.2519(3) 1.0619(4) 0.0045(4) 0.063(2) Uani 1 1 d . . .
H8BA H 0.2867 1.0439 0.0069 0.075 Uiso 1 1 calc R . .
C9B C 0.2250(3) 1.0784(4) -0.0429(4) 0.061(2) Uani 1 1 d . . .
H9BA H 0.2377 1.0724 -0.0795 0.074 Uiso 1 1 calc R . .
C10B C 0.1785(4) 1.1019(3) -0.0295(5) 0.066(3) Uani 1 1 d . . .
H10B H 0.1519 1.1160 -0.0546 0.080 Uiso 1 1 calc R . .
C1C C 0.0028(9) 0.9267(16) 0.4575(11) 0.048(7) Uiso 0.33 1 d PG . .
C2C C 0.0117(16) 0.9723(18) 0.4268(7) 0.045(6) Uiso 0.33 1 d PG . .
C3C C 0.058(2) 0.9967(7) 0.4453(14) 0.044(5) Uiso 0.33 1 d PG . .
C4C C 0.0780(7) 0.9662(17) 0.4875(13) 0.043(7) Uiso 0.33 1 d PG . .
C5C C 0.0438(14) 0.9230(8) 0.4950(7) 0.034(5) Uiso 0.33 1 d PG . .
C6C C 0.1506(8) 0.9120(7) 0.3910(7) 0.050(6) Uiso 0.33 1 d PG . .
C7C C 0.1098(8) 0.8967(8) 0.3564(6) 0.080(9) Uiso 0.33 1 d PG . .
C8C C 0.0822(7) 0.8544(9) 0.3800(8) 0.064(8) Uiso 0.33 1 d PG . .
C9C C 0.1060(6) 0.8437(7) 0.4292(7) 0.042(5) Uiso 0.33 1 d PG . .
C10C C 0.1483(7) 0.8792(7) 0.4360(7) 0.043(5) Uiso 0.33 1 d PG . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0076(2) 0.0073(2) 0.0077(2) 0.00058(17) -0.00089(17) -0.00070(17)
Zn2 0.0080(2) 0.0080(2) 0.0080(2) 0.00034(17) -0.00034(17) -0.00034(17)
Fe1 0.0399(5) 0.0271(4) 0.0264(4) 0.0048(3) 0.0020(4) -0.0071(4)
Fe2 0.0351(5) 0.0346(5) 0.0445(6) 0.0022(4) -0.0020(4) -0.0110(4)
Fe3 0.0453(4) 0.0453(4) 0.0453(4) -0.0078(4) 0.0078(4) 0.0078(4)
O1 0.0094(10) 0.0094(10) 0.0094(10) 0.0015(12) -0.0015(12) -0.0015(12)
O2 0.0198(16) 0.0133(15) 0.0080(14) -0.0010(12) 0.0033(12) -0.0001(13)
O3 0.0166(16) 0.0172(16) 0.0088(15) -0.0027(12) -0.0021(12) 0.0048(13)
O4 0.0201(17) 0.0159(16) 0.0095(15) -0.0025(12) -0.0014(13) 0.0057(13)
O5 0.0165(16) 0.0229(17) 0.0079(15) 0.0017(13) 0.0007(12) 0.0037(14)
C1 0.012(2) 0.016(2) 0.010(2) -0.0002(17) 0.0003(16) -0.0046(17)
C2 0.013(2) 0.017(2) 0.009(2) 0.0013(17) 0.0021(16) -0.0012(17)
C3 0.019(2) 0.016(2) 0.011(2) -0.0020(17) 0.0008(17) 0.0035(18)
C4 0.018(2) 0.017(2) 0.009(2) 0.0001(17) 0.0016(17) 0.0050(18)
C5 0.028(3) 0.022(2) 0.011(2) 0.0007(19) -0.0026(19) 0.009(2)
C6 0.033(3) 0.018(2) 0.013(2) -0.0007(19) 0.000(2) 0.010(2)
C7 0.014(2) 0.012(2) 0.010(2) 0.0000(16) 0.0035(16) -0.0002(16)
C8 0.018(2) 0.016(2) 0.009(2) -0.0001(17) -0.0005(17) 0.0026(18)
C1A 0.040(4) 0.036(3) 0.042(4) 0.004(3) -0.001(3) 0.007(3)
C2A 0.045(4) 0.057(5) 0.047(4) -0.002(4) 0.021(3) 0.002(4)
C3A 0.029(4) 0.064(5) 0.072(5) -0.002(4) -0.005(4) -0.013(3)
C4A 0.043(4) 0.049(4) 0.030(3) -0.002(3) -0.007(3) 0.005(3)
C5A 0.036(3) 0.036(3) 0.034(3) 0.018(3) -0.003(3) 0.003(3)
C6A 0.118(9) 0.033(4) 0.090(7) 0.022(5) -0.071(7) -0.021(5)
C7A 0.123(9) 0.059(5) 0.030(4) 0.020(4) 0.006(5) 0.006(6)
C8A 0.114(9) 0.039(4) 0.064(6) 0.028(4) -0.008(6) -0.023(5)
C9A 0.104(8) 0.044(5) 0.064(6) 0.013(4) 0.000(6) 0.024(5)
C10A 0.048(5) 0.084(7) 0.093(8) 0.062(6) -0.014(5) 0.006(5)
C1B 0.040(4) 0.056(5) 0.064(5) 0.008(4) -0.003(4) -0.022(4)
C2B 0.054(5) 0.043(4) 0.049(4) 0.009(3) -0.001(4) -0.015(3)
C3B 0.075(6) 0.040(4) 0.043(4) 0.002(3) -0.009(4) 0.004(4)
C4B 0.106(8) 0.041(4) 0.042(4) 0.002(3) -0.013(5) -0.014(5)
C5B 0.067(6) 0.037(4) 0.096(7) 0.017(4) -0.046(5) -0.021(4)
C6B 0.068(6) 0.040(4) 0.100(8) -0.018(5) 0.014(6) -0.021(4)
C7B 0.091(8) 0.066(6) 0.065(6) -0.010(5) -0.003(5) -0.048(6)
C8B 0.035(4) 0.077(6) 0.075(6) 0.009(5) -0.007(4) -0.026(4)
C9B 0.051(5) 0.077(6) 0.056(5) 0.012(4) -0.001(4) -0.034(4)
C10B 0.055(5) 0.037(4) 0.107(8) 0.011(5) -0.011(5) -0.013(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.9532(17) . ?
Zn1 O2 1.970(3) . ?
Zn1 Zn2 3.1482(9) . ?
Zn2 O5 1.928(3) . ?
Zn2 O1 1.936(5) . ?
Fe1 C6A 2.007(8) . ?
Fe1 C10A 2.018(9) . ?
Fe1 C4A 2.036(7) . ?
Fe1 C5A 2.037(6) . ?
Fe1 C2A 2.047(8) . ?
Fe1 C7A 2.049(8) . ?
Fe1 C3A 2.049(8) . ?
Fe1 C8A 2.052(8) . ?
Fe1 C9A 2.052(9) . ?
Fe1 C1A 2.064(7) . ?
Fe2 C5B 2.012(8) . ?
Fe2 C4B 2.024(8) . ?
Fe2 C6B 2.036(9) . ?
Fe2 C8B 2.037(8) . ?
Fe2 C10B 2.038(9) . ?
Fe2 C7B 2.040(9) . ?
Fe2 C1B 2.041(7) . ?
Fe2 C9B 2.044(8) . ?
Fe2 C3B 2.045(8) . ?
Fe2 C2B 2.046(7) . ?
Fe3 C7C 1.98(2) . ?
Fe3 C4C 2.00(2) . ?
Fe3 C6C 2.04(2) . ?
Fe3 C8C 2.04(2) . ?
O2 C1 1.269(6) . ?
O3 C7 1.257(6) . ?
O4 C7 1.263(5) . ?
O5 C1 1.261(6) . ?
C1 C2 1.486(6) . ?
C2 C5 1.386(7) . ?
C2 C3 1.398(6) . ?
C3 C4 1.390(6) . ?
C4 C8 1.394(6) . ?
C5 C6 1.383(7) . ?
C6 C8 1.388(7) . ?
C7 C8 1.497(6) . ?
C1A C5A 1.403(10) . ?
C1A C2A 1.428(10) . ?
C2A C3A 1.416(11) . ?
C3A C4A 1.417(11) . ?
C4A C5A 1.408(10) . ?
C6A C10A 1.403(16) . ?
C6A C7A 1.419(15) . ?
C7A C8A 1.388(13) . ?
C8A C9A 1.378(15) . ?
C9A C10A 1.384(15) . ?
C1B C2B 1.389(11) . ?
C1B C5B 1.443(13) . ?
C2B C3B 1.376(12) . ?
C3B C4B 1.412(11) . ?
C4B C5B 1.398(14) . ?
C6B C10B 1.397(15) . ?
C6B C7B 1.419(15) . ?
C7B C8B 1.430(14) . ?
C8B C9B 1.452(12) . ?
C9B C10B 1.372(13) . ?
C1C C2C 1.4200 . ?
C1C C5C 1.4200 . ?
C2C C3C 1.4200 . ?
C3C C4C 1.4200 . ?
C4C C5C 1.4200 . ?
C6C C7C 1.4200 . ?
C6C C10C 1.4200 . ?
C7C C8C 1.4200 . ?
C8C C9C 1.4200 . ?
C9C C10C 1.4200 . ?

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
O1 Zn1 O2 113.39(18) . . ?
O1 Zn1 Zn2 35.76(15) . . ?
O2 Zn1 Zn2 77.69(10) . . ?
O5 Zn2 O1 111.56(10) . . ?
O5 Zn2 Zn1 75.42(10) . . ?
O1 Zn2 Zn1 36.138(12) . . ?
C6A Fe1 C10A 40.8(5) . . ?
C6A Fe1 C4A 153.1(4) . . ?
C10A Fe1 C4A 118.5(4) . . ?
C6A Fe1 C5A 117.9(3) . . ?
C10A Fe1 C5A 103.9(3) . . ?
C4A Fe1 C5A 40.5(3) . . ?
C6A Fe1 C2A 125.5(4) . . ?
C10A Fe1 C2A 160.2(4) . . ?
C4A Fe1 C2A 67.9(3) . . ?
C5A Fe1 C2A 68.1(3) . . ?
C6A Fe1 C7A 40.9(4) . . ?
C10A Fe1 C7A 68.4(4) . . ?
C4A Fe1 C7A 164.1(4) . . ?
C5A Fe1 C7A 155.0(4) . . ?
C2A Fe1 C7A 110.7(4) . . ?
C6A Fe1 C3A 163.7(5) . . ?
C10A Fe1 C3A 155.3(5) . . ?
C4A Fe1 C3A 40.6(3) . . ?
C5A Fe1 C3A 68.3(3) . . ?
C2A Fe1 C3A 40.5(3) . . ?
C7A Fe1 C3A 128.1(4) . . ?
C6A Fe1 C8A 66.8(4) . . ?
C10A Fe1 C8A 66.5(4) . . ?
C4A Fe1 C8A 127.5(4) . . ?
C5A Fe1 C8A 160.5(4) . . ?
C2A Fe1 C8A 126.3(4) . . ?
C7A Fe1 C8A 39.5(4) . . ?
C3A Fe1 C8A 112.8(4) . . ?
C6A Fe1 C9A 67.3(4) . . ?
C10A Fe1 C9A 39.7(4) . . ?
C4A Fe1 C9A 108.2(4) . . ?
C5A Fe1 C9A 122.8(4) . . ?
C2A Fe1 C9A 159.7(4) . . ?
C7A Fe1 C9A 67.2(4) . . ?
C3A Fe1 C9A 123.6(4) . . ?
C8A Fe1 C9A 39.2(4) . . ?
C6A Fe1 C1A 106.3(3) . . ?
C10A Fe1 C1A 121.8(4) . . ?
C4A Fe1 C1A 67.5(3) . . ?
C5A Fe1 C1A 40.0(3) . . ?
C2A Fe1 C1A 40.7(3) . . ?
C7A Fe1 C1A 122.5(3) . . ?
C3A Fe1 C1A 68.1(3) . . ?
C8A Fe1 C1A 159.4(4) . . ?
C9A Fe1 C1A 158.2(4) . . ?
C5B Fe2 C4B 40.5(4) . . ?
C5B Fe2 C6B 121.4(4) . . ?
C4B Fe2 C6B 156.6(4) . . ?
C5B Fe2 C8B 161.4(4) . . ?
C4B Fe2 C8B 124.4(4) . . ?
C6B Fe2 C8B 68.7(4) . . ?
C5B Fe2 C10B 108.0(4) . . ?
C4B Fe2 C10B 121.8(4) . . ?
C6B Fe2 C10B 40.1(4) . . ?
C8B Fe2 C10B 68.8(4) . . ?
C5B Fe2 C7B 156.4(5) . . ?
C4B Fe2 C7B 161.4(5) . . ?
C6B Fe2 C7B 40.7(4) . . ?
C8B Fe2 C7B 41.1(4) . . ?
C10B Fe2 C7B 68.3(4) . . ?
C5B Fe2 C1B 41.7(4) . . ?
C4B Fe2 C1B 68.9(4) . . ?
C6B Fe2 C1B 107.5(4) . . ?
C8B Fe2 C1B 155.1(4) . . ?
C10B Fe2 C1B 125.2(4) . . ?
C7B Fe2 C1B 120.0(4) . . ?
C5B Fe2 C9B 124.4(4) . . ?
C4B Fe2 C9B 108.5(4) . . ?
C6B Fe2 C9B 67.0(4) . . ?
C8B Fe2 C9B 41.7(3) . . ?
C10B Fe2 C9B 39.3(4) . . ?
C7B Fe2 C9B 68.4(4) . . ?
C1B Fe2 C9B 161.4(4) . . ?
C5B Fe2 C3B 67.7(4) . . ?
C4B Fe2 C3B 40.6(3) . . ?
C6B Fe2 C3B 161.1(4) . . ?
C8B Fe2 C3B 107.9(4) . . ?
C10B Fe2 C3B 157.7(4) . . ?
C7B Fe2 C3B 124.6(4) . . ?
C1B Fe2 C3B 67.3(4) . . ?
C9B Fe2 C3B 123.6(4) . . ?
C5B Fe2 C2B 67.8(3) . . ?
C4B Fe2 C2B 67.7(3) . . ?
C6B Fe2 C2B 125.3(4) . . ?
C8B Fe2 C2B 121.0(4) . . ?
C10B Fe2 C2B 161.5(4) . . ?
C7B Fe2 C2B 107.8(4) . . ?
C1B Fe2 C2B 39.7(3) . . ?
C9B Fe2 C2B 157.9(4) . . ?
C3B Fe2 C2B 39.3(3) . . ?
C7C Fe3 C4C 152.5(9) . . ?
C7C Fe3 C6C 41.3(4) . . ?
C4C Fe3 C6C 113.1(7) . . ?
C7C Fe3 C8C 41.3(4) . . ?
C4C Fe3 C8C 155.6(15) . . ?
C6C Fe3 C8C 68.5(4) . . ?
Zn2 O1 Zn1 108.10(15) . . ?
C1 O2 Zn1 127.3(3) . . ?
C1 O5 Zn2 132.0(3) . . ?
O5 C1 O2 125.2(4) . . ?
O5 C1 C2 116.0(4) . . ?
O2 C1 C2 118.7(4) . . ?
C5 C2 C3 120.0(4) . . ?
C5 C2 C1 118.5(4) . . ?
C3 C2 C1 121.4(4) . . ?
C4 C3 C2 119.7(4) . . ?
C3 C4 C8 119.7(4) . . ?
C6 C5 C2 120.2(5) . . ?
C5 C6 C8 120.0(5) . . ?
O3 C7 O4 126.3(4) . . ?
O3 C7 C8 117.5(4) . . ?
O4 C7 C8 116.1(4) . . ?
C6 C8 C4 120.2(4) . . ?
C6 C8 C7 119.3(4) . . ?
C4 C8 C7 120.4(4) . . ?
C5A C1A C2A 107.7(6) . . ?
C5A C1A Fe1 69.0(4) . . ?
C2A C1A Fe1 69.0(4) . . ?
C3A C2A C1A 108.1(6) . . ?
C3A C2A Fe1 69.8(4) . . ?
C1A C2A Fe1 70.3(4) . . ?
C2A C3A C4A 107.2(6) . . ?
C2A C3A Fe1 69.7(5) . . ?
C4A C3A Fe1 69.2(4) . . ?
C5A C4A C3A 108.6(6) . . ?
C5A C4A Fe1 69.8(4) . . ?
C3A C4A Fe1 70.2(4) . . ?
C1A C5A C4A 108.3(6) . . ?
C1A C5A Fe1 71.0(4) . . ?
C4A C5A Fe1 69.7(4) . . ?
C10A C6A C7A 108.3(8) . . ?
C10A C6A Fe1 70.0(5) . . ?
C7A C6A Fe1 71.1(5) . . ?
C8A C7A C6A 105.6(9) . . ?
C8A C7A Fe1 70.4(5) . . ?
C6A C7A Fe1 68.0(4) . . ?
C9A C8A C7A 110.4(9) . . ?
C9A C8A Fe1 70.4(5) . . ?
C7A C8A Fe1 70.1(5) . . ?
C8A C9A C10A 108.0(10) . . ?
C8A C9A Fe1 70.4(5) . . ?
C10A C9A Fe1 68.8(5) . . ?
C9A C10A C6A 107.7(9) . . ?
C9A C10A Fe1 71.5(5) . . ?
C6A C10A Fe1 69.2(6) . . ?
C2B C1B C5B 106.2(8) . . ?
C2B C1B Fe2 70.3(4) . . ?
C5B C1B Fe2 68.1(4) . . ?
C3B C2B C1B 109.8(8) . . ?
C3B C2B Fe2 70.3(4) . . ?
C1B C2B Fe2 70.0(4) . . ?
C2B C3B C4B 108.7(8) . . ?
C2B C3B Fe2 70.4(5) . . ?
C4B C3B Fe2 68.9(5) . . ?
C5B C4B C3B 107.1(8) . . ?
C5B C4B Fe2 69.3(5) . . ?
C3B C4B Fe2 70.5(5) . . ?
C4B C5B C1B 108.1(7) . . ?
C4B C5B Fe2 70.2(5) . . ?
C1B C5B Fe2 70.2(4) . . ?
C10B C6B C7B 108.7(9) . . ?
C10B C6B Fe2 70.0(5) . . ?
C7B C6B Fe2 69.8(5) . . ?
C6B C7B C8B 107.6(9) . . ?
C6B C7B Fe2 69.5(5) . . ?
C8B C7B Fe2 69.4(5) . . ?
C7B C8B C9B 105.6(9) . . ?
C7B C8B Fe2 69.6(5) . . ?
C9B C8B Fe2 69.4(4) . . ?
C10B C9B C8B 109.1(9) . . ?
C10B C9B Fe2 70.1(5) . . ?
C8B C9B Fe2 68.9(4) . . ?
C9B C10B C6B 108.9(9) . . ?
C9B C10B Fe2 70.6(5) . . ?
C6B C10B Fe2 69.9(5) . . ?
C2C C1C C5C 108.0 . . ?
C2C C1C Fe3 70.4(9) . . ?
C5C C1C Fe3 67.5(9) . . ?
C3C C2C C1C 108.0 . . ?
C3C C2C Fe3 67.5(10) . . ?
C1C C2C Fe3 70.4(9) . . ?
C2C C3C C4C 108.0 . . ?
C2C C3C Fe3 72.6(11) . . ?
C4C C3C Fe3 67.9(9) . . ?
C3C C4C C5C 108.0 . . ?
C3C C4C Fe3 71.1(9) . . ?
C5C C4C Fe3 71.1(10) . . ?
C1C C5C C4C 108.0 . . ?
C1C C5C Fe3 72.6(10) . . ?
C4C C5C Fe3 67.9(11) . . ?
C7C C6C C10C 108.0 . . ?
C7C C6C Fe3 67.0(9) . . ?
C10C C6C Fe3 73.9(8) . . ?
C6C C7C C8C 108.0 . . ?
C9C C8C C7C 108.0 . . ?
C9C C8C Fe3 73.9(8) . . ?
C7C C8C Fe3 66.9(9) . . ?
C10C C9C C8C 108.0 . . ?
C10C C9C Fe3 70.6(10) . . ?
C8C C9C Fe3 66.5(8) . . ?
C9C C10C C6C 108.0 . . ?
C9C C10C Fe3 70.6(10) . . ?
C6C C10C Fe3 66.5(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.142