# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_jlz09
_database_code_depnum_ccdc_archive 'CCDC 216663'
#TrackingRef 'web_deposit_cif_file_0_ShiWang_1362646148.sub 01.txt'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Zn5[(Tp)Fe(CN)3]6(H2O)3.25,4.75MeCN,2.125Et2O,2H2O
;
_chemical_name_common            
Zn5((Tp)Fe(CN)3)6(H2O)3.25,4.75MeCN,2.125Et2O,2H2O
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C90 H106 B6 Fe6 N58.75 O7.38 Zn5'
_chemical_formula_sum            'C90 H106 B6 Fe6 N58.75 O7.38 Zn5'
_chemical_formula_weight         2855.64
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'
B B 0.0013 0.0007 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   I-43d
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'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
_cell_length_a                   40.9855(3)
_cell_length_b                   40.9855(3)
_cell_length_c                   40.9855(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     68847.9(15)
_cell_formula_units_Z            16
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    7757
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLACK
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             22715.9
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   'SADABS; Bruker(2000)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            140011
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7509
_reflns_number_gt                5651
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.0883P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_number_reflns         7509
_refine_ls_number_parameters     511
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1352
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.002
_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
Fe1 Fe 0.82104(3) 1.32182(3) 0.29906(3) 0.0603(3) Uani 1 1 d . A .
Fe2 Fe 0.91127(2) 1.27382(2) 0.44391(2) 0.0497(3) Uani 1 1 d . . .
Zn1 Zn 0.82426(3) 1.32426(3) 0.17574(3) 0.0841(5) Uani 1 3 d S . .
Zn2 Zn 0.74011(3) 1.24011(3) 0.25989(3) 0.0762(5) Uani 1 3 d SD . .
Zn3 Zn 0.925559(19) 1.270235(18) 0.32370(2) 0.0489(2) Uani 1 1 d . . .
O1 O 0.8782(4) 1.3293(4) 0.1688(4) 0.113(7) Uani 0.417(17) 1 d P A 1
O1' O 0.7089(4) 1.2525(5) 0.3036(4) 0.113(7) Uani 0.401(19) 1 d P B 2
O2 O 0.71313(14) 1.21313(14) 0.28687(14) 0.31(3) Uani 0.86(7) 3 d SPD B .
N1 N 0.82890(17) 1.32865(18) 0.2247(2) 0.082(2) Uani 1 1 d . A .
N2 N 0.77694(17) 1.26494(17) 0.28128(16) 0.0675(18) Uani 1 1 d . A .
N3 N 0.95984(15) 1.30133(15) 0.31210(15) 0.0574(16) Uani 1 1 d . . .
N4 N 0.94078(14) 1.22648(15) 0.31288(13) 0.0542(15) Uani 1 1 d . . .
N5 N 0.88409(16) 1.28282(17) 0.30172(15) 0.0664(18) Uani 1 1 d . A .
N6 N 0.91414(14) 1.27187(15) 0.36964(16) 0.0575(15) Uani 1 1 d . . .
C1 C 0.82673(18) 1.3264(2) 0.2531(2) 0.068(2) Uani 1 1 d . . .
C2 C 0.7948(2) 1.2850(2) 0.28913(19) 0.062(2) Uani 1 1 d . . .
C3 C 0.98364(19) 1.31544(17) 0.30877(16) 0.0503(18) Uani 1 1 d . . .
C4 C 0.95374(17) 1.20236(19) 0.30976(17) 0.0507(18) Uani 1 1 d . . .
C5 C 0.8603(2) 1.29613(19) 0.29980(19) 0.062(2) Uani 1 1 d . . .
C6 C 0.91135(15) 1.27333(16) 0.3970(2) 0.0510(18) Uani 1 1 d . . .
B2 B 0.8553(3) 1.2905(2) 0.4920(3) 0.077(3) Uani 1 1 d . . .
H2B H 0.8375 1.2960 0.5073 0.093 Uiso 1 1 calc R . .
N21 N 0.84637(16) 1.26073(15) 0.47051(16) 0.0677(17) Uani 1 1 d . . .
N22 N 0.86938(14) 1.25033(14) 0.44800(14) 0.0564(15) Uani 1 1 d . . .
N23 N 0.88672(18) 1.28218(15) 0.50997(16) 0.0679(18) Uani 1 1 d . . .
N24 N 0.91409(16) 1.27487(15) 0.49213(15) 0.0596(16) Uani 1 1 d . . .
N25 N 0.86263(15) 1.31907(15) 0.46831(15) 0.0605(16) Uani 1 1 d . . .
N26 N 0.88619(14) 1.31528(13) 0.44552(14) 0.0540(15) Uani 1 1 d . . .
C21 C 0.8196(2) 1.2427(2) 0.4683(2) 0.081(3) Uani 1 1 d . . .
H21 H 0.8006 1.2451 0.4809 0.097 Uiso 1 1 calc R . .
C22 C 0.8245(2) 1.2202(2) 0.4446(3) 0.085(3) Uani 1 1 d . . .
H22 H 0.8099 1.2038 0.4381 0.102 Uiso 1 1 calc R . .
C23 C 0.85557(19) 1.22601(18) 0.4318(2) 0.070(2) Uani 1 1 d . . .
H23 H 0.8652 1.2145 0.4145 0.084 Uiso 1 1 calc R . .
C24 C 0.8944(3) 1.2805(2) 0.5420(2) 0.085(3) Uani 1 1 d . . .
H24 H 0.8797 1.2838 0.5592 0.102 Uiso 1 1 calc R . .
C25 C 0.9265(3) 1.2732(3) 0.5454(2) 0.094(3) Uani 1 1 d . . .
H25 H 0.9385 1.2711 0.5648 0.112 Uiso 1 1 calc R . .
C26 C 0.9374(2) 1.2697(2) 0.5132(2) 0.078(2) Uani 1 1 d . . .
H26 H 0.9590 1.2643 0.5075 0.094 Uiso 1 1 calc R . .
C27 C 0.8495(2) 1.3486(2) 0.4655(2) 0.077(2) Uani 1 1 d . . .
H27 H 0.8329 1.3571 0.4787 0.093 Uiso 1 1 calc R . .
C28 C 0.8645(2) 1.3646(2) 0.4401(2) 0.079(2) Uani 1 1 d . . .
H28 H 0.8603 1.3859 0.4325 0.094 Uiso 1 1 calc R . .
C29 C 0.88707(19) 1.3424(2) 0.4282(2) 0.064(2) Uani 1 1 d . . .
H29 H 0.9010 1.3462 0.4104 0.077 Uiso 1 1 calc R . .
B1 B 0.8039(3) 1.3742(3) 0.3496(3) 0.080(3) Uani 1 1 d . C .
H1B H 0.7982 1.3911 0.3658 0.096 Uiso 1 1 calc R . .
N11 N 0.83627(15) 1.38148(17) 0.33404(19) 0.082(2) Uani 1 1 d . . .
N12 N 0.84696(16) 1.36088(17) 0.30965(19) 0.081(2) Uani 1 1 d . A .
N13 N 0.80629(16) 1.34045(17) 0.36588(19) 0.0728(19) Uani 1 1 d . . .
N14 N 0.81545(15) 1.31512(17) 0.34655(16) 0.0666(18) Uani 1 1 d . A .
N15 N 0.77745(14) 1.37212(14) 0.32244(16) 0.0625(16) Uani 1 1 d . . .
N16 N 0.78220(15) 1.34937(15) 0.29916(16) 0.0625(17) Uani 1 1 d . A .
C11 C 0.8573(8) 1.4036(11) 0.3465(8) 0.088(8) Uani 0.55(3) 1 d PD C 1
C12 C 0.8834(10) 1.3962(8) 0.3236(12) 0.108(10) Uani 0.55(3) 1 d PD C 1
C11' C 0.8556(10) 1.4071(15) 0.3309(10) 0.088(8) Uani 0.45(3) 1 d PD C 2
C12' C 0.8836(12) 1.4057(9) 0.3088(14) 0.108(10) Uani 0.45(3) 1 d PD C 2
C13 C 0.8761(3) 1.3732(3) 0.3000(3) 0.129(5) Uani 1 1 d . . .
H13 H 0.8885 1.3674 0.2815 0.155 Uiso 1 1 calc R C 1
C14 C 0.8026(3) 1.3292(3) 0.3960(3) 0.101(3) Uani 1 1 d . C .
H14 H 0.7961 1.3420 0.4140 0.121 Uiso 1 1 calc R . .
C15 C 0.8091(3) 1.2984(3) 0.3973(2) 0.111(4) Uani 1 1 d . . .
H15 H 0.8084 1.2849 0.4158 0.133 Uiso 1 1 calc R C .
C16 C 0.8174(2) 1.2894(2) 0.3656(2) 0.086(3) Uani 1 1 d . A .
H16 H 0.8235 1.2684 0.3590 0.104 Uiso 1 1 calc R . .
C17 C 0.7498(2) 1.38837(19) 0.3170(2) 0.073(2) Uani 1 1 d . C .
H17 H 0.7413 1.4052 0.3301 0.088 Uiso 1 1 calc R . .
C18 C 0.7361(2) 1.3764(2) 0.2893(2) 0.097(3) Uani 1 1 d . . .
H18 H 0.7168 1.3835 0.2792 0.117 Uiso 1 1 calc R C .
C19 C 0.7560(2) 1.3518(2) 0.2791(2) 0.073(2) Uani 1 1 d . A .
H19 H 0.7521 1.3386 0.2608 0.088 Uiso 1 1 calc R . .
O1S O 0.9268(5) 1.3074(5) 0.2087(5) 0.200(7) Uiso 0.67 1 d PD . .
C1S C 0.9228(7) 1.2579(6) 0.1852(6) 0.201(10) Uiso 0.67 1 d PD . .
H1SB H 0.9220 1.2352 0.1920 0.302 Uiso 0.67 1 calc PR . .
H1SC H 0.9418 1.2613 0.1715 0.302 Uiso 0.67 1 calc PR . .
H1SD H 0.9032 1.2633 0.1732 0.302 Uiso 0.67 1 calc PR . .
C2S C 0.9252(7) 1.2788(6) 0.2141(7) 0.205(11) Uiso 0.67 1 d PD . .
H2SA H 0.9061 1.2748 0.2280 0.246 Uiso 0.67 1 calc PR . .
H2SB H 0.9445 1.2724 0.2266 0.246 Uiso 0.67 1 calc PR . .
C3S C 0.9340(6) 1.3655(6) 0.2223(6) 0.187(10) Uiso 0.67 1 d PD . .
H3SA H 0.9348 1.3776 0.2426 0.281 Uiso 0.67 1 calc PR . .
H3SC H 0.9155 1.3728 0.2095 0.281 Uiso 0.67 1 calc PR . .
H3SD H 0.9540 1.3691 0.2101 0.281 Uiso 0.67 1 calc PR . .
C4S C 0.9303(7) 1.3292(6) 0.2297(7) 0.198(11) Uiso 0.67 1 d PD . .
H4SA H 0.9496 1.3230 0.2424 0.237 Uiso 0.67 1 calc PR . .
H4SB H 0.9116 1.3272 0.2444 0.237 Uiso 0.67 1 calc PR . .
O2S O 0.8951(8) 1.4543(8) 0.4740(8) 0.181(11) Uiso 0.33 1 d P . .
N1S N 0.8456(8) 1.2009(10) 0.3601(8) 0.47(2) Uiso 0.79(2) 1 d PD . .
C5S C 0.8076(7) 1.1725(7) 0.3182(6) 0.269(12) Uiso 0.79(2) 1 d PD . .
C6S C 0.8220(5) 1.1873(5) 0.3484(5) 0.161(6) Uiso 0.79(2) 1 d PD . .
N2S N 0.8879(12) 1.5009(14) 0.3361(8) 0.47(2) Uiso 0.623(19) 1 d PD . .
C7S C 0.8668(10) 1.4795(10) 0.3923(8) 0.269(12) Uiso 0.623(19) 1 d PD . .
C8S C 0.8842(6) 1.4931(6) 0.3640(7) 0.161(6) Uiso 0.623(19) 1 d PD . .
O3S O 0.7734(10) 1.2372(10) 0.5557(10) 0.227(15) Uiso 0.33 1 d P D 1
N3S N 0.7500 1.3316(12) 0.5000 0.47(2) Uiso 0.33 2 d SPD E 2
C9S C 0.7500 1.3022(13) 0.5000 0.269(12) Uiso 0.33 2 d SPD . 2
C10S C 0.7578(11) 1.2702(12) 0.5149(10) 0.161(6) Uiso 0.33 1 d PD . 2
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
Fe1 0.0503(6) 0.0619(7) 0.0687(7) -0.0155(6) -0.0125(5) 0.0180(5)
Fe2 0.0517(6) 0.0482(6) 0.0493(6) -0.0072(5) 0.0093(5) -0.0104(5)
Zn1 0.0841(5) 0.0841(5) 0.0841(5) -0.0089(6) -0.0089(6) 0.0089(6)
Zn2 0.0762(5) 0.0762(5) 0.0762(5) -0.0193(6) -0.0193(6) 0.0193(6)
Zn3 0.0425(5) 0.0520(5) 0.0522(5) -0.0036(4) -0.0010(4) 0.0082(4)
O1 0.104(10) 0.135(13) 0.099(10) 0.024(8) 0.020(7) -0.011(7)
O1' 0.104(10) 0.135(13) 0.099(10) 0.024(8) 0.020(7) -0.011(7)
O2 0.31(3) 0.31(3) 0.31(3) 0.098(16) 0.098(16) -0.098(16)
N1 0.077(5) 0.091(6) 0.079(5) -0.010(4) -0.009(4) 0.007(4)
N2 0.069(5) 0.061(4) 0.073(5) -0.008(4) -0.010(4) 0.013(4)
N3 0.044(4) 0.056(4) 0.072(5) -0.001(3) 0.006(3) 0.002(3)
N4 0.055(4) 0.049(4) 0.059(4) -0.006(3) -0.005(3) 0.018(3)
N5 0.048(4) 0.084(5) 0.068(4) -0.021(4) -0.014(3) 0.024(4)
N6 0.059(4) 0.070(4) 0.044(4) -0.005(3) 0.005(3) 0.004(3)
C1 0.057(5) 0.065(5) 0.083(6) -0.015(5) -0.015(5) 0.017(4)
C2 0.062(5) 0.072(6) 0.054(5) -0.007(4) -0.013(4) 0.026(5)
C3 0.063(5) 0.049(4) 0.039(4) -0.001(3) 0.000(4) 0.027(4)
C4 0.048(4) 0.057(5) 0.047(4) -0.005(4) -0.010(3) 0.001(4)
C5 0.056(5) 0.060(5) 0.070(5) -0.013(4) -0.018(4) 0.005(4)
C6 0.033(4) 0.041(4) 0.079(6) -0.008(4) 0.000(4) -0.002(3)
B2 0.071(7) 0.077(7) 0.084(7) -0.020(6) 0.039(6) -0.015(5)
N21 0.071(4) 0.063(4) 0.069(4) -0.004(3) 0.018(4) -0.013(4)
N22 0.050(4) 0.058(4) 0.062(4) -0.009(3) 0.010(3) -0.009(3)
N23 0.086(5) 0.063(4) 0.055(4) -0.011(3) 0.017(4) -0.009(4)
N24 0.065(4) 0.060(4) 0.054(4) -0.009(3) 0.004(4) -0.010(3)
N25 0.061(4) 0.053(4) 0.067(4) -0.012(3) 0.015(3) -0.002(3)
N26 0.059(4) 0.044(4) 0.059(4) -0.005(3) 0.006(3) -0.006(3)
C21 0.060(5) 0.077(6) 0.105(7) 0.001(6) 0.024(5) -0.024(5)
C22 0.059(5) 0.072(6) 0.126(8) -0.021(6) 0.019(5) -0.028(5)
C23 0.070(6) 0.049(5) 0.091(6) -0.022(5) 0.007(5) -0.017(4)
C24 0.141(10) 0.067(6) 0.046(6) -0.007(4) 0.017(6) -0.009(6)
C25 0.104(8) 0.128(9) 0.049(6) -0.003(5) -0.008(5) -0.003(7)
C26 0.086(6) 0.083(6) 0.066(6) -0.004(5) 0.002(5) -0.007(5)
C27 0.064(6) 0.073(6) 0.095(7) -0.025(5) 0.009(5) 0.002(5)
C28 0.084(6) 0.061(5) 0.091(7) -0.003(5) -0.003(5) 0.012(5)
C29 0.065(5) 0.062(5) 0.065(5) 0.007(5) -0.001(4) -0.009(4)
B1 0.071(7) 0.080(8) 0.089(8) -0.036(6) -0.026(6) 0.021(6)
N11 0.046(4) 0.076(5) 0.126(6) -0.043(5) -0.011(4) 0.012(4)
N12 0.052(4) 0.078(5) 0.112(6) -0.014(4) -0.004(4) 0.011(4)
N13 0.068(5) 0.080(5) 0.070(5) -0.024(4) -0.026(4) 0.027(4)
N14 0.060(4) 0.066(4) 0.074(4) -0.018(4) -0.020(3) 0.018(3)
N15 0.055(4) 0.059(4) 0.073(4) -0.023(3) -0.011(3) 0.015(3)
N16 0.056(4) 0.062(4) 0.069(4) -0.018(3) -0.006(3) 0.014(3)
C11 0.057(7) 0.104(13) 0.10(2) -0.04(2) -0.048(16) 0.004(7)
C12 0.108(10) 0.030(16) 0.19(4) 0.000(13) 0.015(19) -0.030(12)
C11' 0.057(7) 0.104(13) 0.10(2) -0.04(2) -0.048(16) 0.004(7)
C12' 0.108(10) 0.030(16) 0.19(4) 0.000(13) 0.015(19) -0.030(12)
C13 0.062(7) 0.126(10) 0.200(14) -0.039(9) 0.034(8) 0.003(7)
C14 0.110(8) 0.123(10) 0.069(7) -0.031(6) -0.037(6) 0.049(7)
C15 0.138(10) 0.126(10) 0.067(7) 0.009(6) -0.006(6) 0.050(8)
C16 0.095(7) 0.084(7) 0.080(7) -0.008(6) -0.014(6) 0.025(6)
C17 0.067(5) 0.063(5) 0.089(6) -0.017(5) -0.013(5) 0.030(4)
C18 0.082(7) 0.105(7) 0.105(8) -0.031(6) -0.039(6) 0.048(6)
C19 0.071(5) 0.080(6) 0.069(5) -0.023(5) -0.029(5) 0.032(5)
_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
Fe1 C2 1.897(10) . ?
Fe1 C1 1.908(10) . ?
Fe1 C5 1.923(8) . ?
Fe1 N16 1.951(6) . ?
Fe1 N12 1.970(7) . ?
Fe1 N14 1.979(7) . ?
Fe2 C3 1.907(9) 40_645 ?
Fe2 C6 1.922(9) . ?
Fe2 C4 1.925(8) 15_475 ?
Fe2 N22 1.975(6) . ?
Fe2 N24 1.980(6) . ?
Fe2 N26 1.987(6) . ?
Zn1 N1 2.024(8) . ?
Zn1 N1 2.024(8) 8_656 ?
Zn1 N1 2.024(8) 11_466 ?
Zn1 O1 2.240(16) 11_466 ?
Zn1 O1 2.240(16) 8_656 ?
Zn1 O1 2.240(16) . ?
Zn2 O2 1.916(10) . ?
Zn2 N2 2.021(8) 11_466 ?
Zn2 N2 2.021(8) . ?
Zn2 N2 2.021(8) 8_656 ?
Zn2 O1' 2.258(17) 8_656 ?
Zn2 O1' 2.258(17) . ?
Zn2 O1' 2.258(17) 11_466 ?
Zn3 N6 1.941(7) . ?
Zn3 N4 1.950(6) . ?
Zn3 N3 1.956(7) . ?
Zn3 N5 1.992(7) . ?
O1' O2 1.76(2) . ?
O2 O1' 1.76(2) 8_656 ?
O2 O1' 1.76(2) 11_466 ?
N1 C1 1.170(10) . ?
N2 C2 1.147(9) . ?
N3 C3 1.142(9) . ?
N4 C4 1.129(8) . ?
N5 C5 1.120(8) . ?
N6 C6 1.130(8) . ?
C3 Fe2 1.907(9) 15_475 ?
C4 Fe2 1.925(8) 40_645 ?
B2 N23 1.522(13) . ?
B2 N21 1.547(11) . ?
B2 N25 1.550(12) . ?
N21 C21 1.324(9) . ?
N21 N22 1.387(8) . ?
N22 C23 1.324(9) . ?
N23 C24 1.350(11) . ?
N23 N24 1.372(8) . ?
N24 C26 1.307(10) . ?
N25 C27 1.328(10) . ?
N25 N26 1.352(7) . ?
N26 C29 1.320(9) . ?
C21 C22 1.353(11) . ?
C22 C23 1.396(10) . ?
C24 C25 1.355(12) . ?
C25 C26 1.401(12) . ?
C27 C28 1.375(11) . ?
C28 C29 1.387(11) . ?
B1 N11 1.502(13) . ?
B1 N13 1.538(13) . ?
B1 N15 1.557(11) . ?
N11 C11' 1.32(6) . ?
N11 C11 1.35(4) . ?
N11 N12 1.380(9) . ?
N12 C13 1.356(12) . ?
N13 C14 1.328(12) . ?
N13 N14 1.359(8) . ?
N14 C16 1.314(10) . ?
N15 C17 1.333(9) . ?
N15 N16 1.348(8) . ?
N16 C19 1.357(9) . ?
C11 C12 1.45(2) . ?
C12 C13 1.38(5) . ?
C11' C12' 1.46(2) . ?
C12' C13 1.42(5) . ?
C14 C15 1.292(13) . ?
C15 C16 1.390(12) . ?
C17 C18 1.360(11) . ?
C18 C19 1.360(11) . ?
O1S C2S 1.195(17) . ?
O1S C4S 1.249(17) . ?
C1S C2S 1.465(17) . ?
C3S C4S 1.527(17) . ?
N1S C6S 1.213(10) . ?
C5S C6S 1.502(10) . ?
N2S C8S 1.196(10) . ?
C7S C8S 1.472(10) . ?
N3S C9S 1.205(9) . ?
C9S C10S 1.479(9) 27_645 ?
C9S C10S 1.479(9) . ?
C10S C10S 1.38(7) 27_645 ?
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
C2 Fe1 C1 86.3(3) . . ?
C2 Fe1 C5 92.4(3) . . ?
C1 Fe1 C5 88.1(3) . . ?
C2 Fe1 N16 89.9(3) . . ?
C1 Fe1 N16 92.6(3) . . ?
C5 Fe1 N16 177.6(3) . . ?
C2 Fe1 N12 178.1(3) . . ?
C1 Fe1 N12 94.1(3) . . ?
C5 Fe1 N12 89.4(3) . . ?
N16 Fe1 N12 88.2(3) . . ?
C2 Fe1 N14 92.0(3) . . ?
C1 Fe1 N14 177.7(3) . . ?
C5 Fe1 N14 90.3(3) . . ?
N16 Fe1 N14 89.1(3) . . ?
N12 Fe1 N14 87.6(3) . . ?
C3 Fe2 C6 86.1(3) 40_645 . ?
C3 Fe2 C4 88.3(3) 40_645 15_475 ?
C6 Fe2 C4 85.7(3) . 15_475 ?
C3 Fe2 N22 91.1(3) 40_645 . ?
C6 Fe2 N22 94.7(3) . . ?
C4 Fe2 N22 179.3(3) 15_475 . ?
C3 Fe2 N24 92.7(3) 40_645 . ?
C6 Fe2 N24 176.5(3) . . ?
C4 Fe2 N24 91.0(3) 15_475 . ?
N22 Fe2 N24 88.7(2) . . ?
C3 Fe2 N26 178.2(3) 40_645 . ?
C6 Fe2 N26 92.5(3) . . ?
C4 Fe2 N26 92.7(3) 15_475 . ?
N22 Fe2 N26 88.0(2) . . ?
N24 Fe2 N26 88.8(3) . . ?
N1 Zn1 N1 100.0(3) . 8_656 ?
N1 Zn1 N1 100.0(3) . 11_466 ?
N1 Zn1 N1 100.0(3) 8_656 11_466 ?
N1 Zn1 O1 163.6(5) . 11_466 ?
N1 Zn1 O1 89.6(5) 8_656 11_466 ?
N1 Zn1 O1 91.4(5) 11_466 11_466 ?
N1 Zn1 O1 89.6(5) . 8_656 ?
N1 Zn1 O1 91.4(5) 8_656 8_656 ?
N1 Zn1 O1 163.6(5) 11_466 8_656 ?
O1 Zn1 O1 76.8(6) 11_466 8_656 ?
N1 Zn1 O1 91.4(5) . . ?
N1 Zn1 O1 163.6(5) 8_656 . ?
N1 Zn1 O1 89.6(5) 11_466 . ?
O1 Zn1 O1 76.8(6) 11_466 . ?
O1 Zn1 O1 76.8(6) 8_656 . ?
O2 Zn2 N2 118.1(2) . 11_466 ?
O2 Zn2 N2 118.1(2) . . ?
N2 Zn2 N2 99.6(3) 11_466 . ?
O2 Zn2 N2 118.1(2) . 8_656 ?
N2 Zn2 N2 99.6(2) 11_466 8_656 ?
N2 Zn2 N2 99.6(2) . 8_656 ?
O2 Zn2 O1' 49.0(5) . 8_656 ?
N2 Zn2 O1' 89.2(5) 11_466 8_656 ?
N2 Zn2 O1' 167.1(6) . 8_656 ?
N2 Zn2 O1' 88.1(5) 8_656 8_656 ?
O2 Zn2 O1' 49.0(5) . . ?
N2 Zn2 O1' 167.1(6) 11_466 . ?
N2 Zn2 O1' 88.1(5) . . ?
N2 Zn2 O1' 89.2(5) 8_656 . ?
O1' Zn2 O1' 81.7(8) 8_656 . ?
O2 Zn2 O1' 49.0(5) . 11_466 ?
N2 Zn2 O1' 88.1(5) 11_466 11_466 ?
N2 Zn2 O1' 89.2(5) . 11_466 ?
N2 Zn2 O1' 167.1(6) 8_656 11_466 ?
O1' Zn2 O1' 81.7(8) 8_656 11_466 ?
O1' Zn2 O1' 81.7(8) . 11_466 ?
N6 Zn3 N4 109.2(3) . . ?
N6 Zn3 N3 112.7(3) . . ?
N4 Zn3 N3 108.3(2) . . ?
N6 Zn3 N5 102.9(3) . . ?
N4 Zn3 N5 114.1(2) . . ?
N3 Zn3 N5 109.5(3) . . ?
O2 O1' Zn2 55.3(6) . . ?
O1' O2 O1' 114.1(5) 8_656 11_466 ?
O1' O2 O1' 114.1(5) 8_656 . ?
O1' O2 O1' 114.1(5) 11_466 . ?
O1' O2 Zn2 75.7(6) 8_656 . ?
O1' O2 Zn2 75.7(6) 11_466 . ?
O1' O2 Zn2 75.7(6) . . ?
C1 N1 Zn1 166.3(7) . . ?
C2 N2 Zn2 163.6(6) . . ?
C3 N3 Zn3 166.6(6) . . ?
C4 N4 Zn3 168.9(6) . . ?
C5 N5 Zn3 154.3(6) . . ?
C6 N6 Zn3 171.8(6) . . ?
N1 C1 Fe1 177.1(8) . . ?
N2 C2 Fe1 172.9(7) . . ?
N3 C3 Fe2 176.4(6) . 15_475 ?
N4 C4 Fe2 178.0(6) . 40_645 ?
N5 C5 Fe1 174.9(7) . . ?
N6 C6 Fe2 173.8(6) . . ?
N23 B2 N21 107.5(7) . . ?
N23 B2 N25 108.0(7) . . ?
N21 B2 N25 106.6(7) . . ?
C21 N21 N22 110.2(6) . . ?
C21 N21 B2 132.5(7) . . ?
N22 N21 B2 117.3(6) . . ?
C23 N22 N21 105.9(6) . . ?
C23 N22 Fe2 134.1(5) . . ?
N21 N22 Fe2 119.9(4) . . ?
C24 N23 N24 108.4(7) . . ?
C24 N23 B2 132.8(8) . . ?
N24 N23 B2 118.8(6) . . ?
C26 N24 N23 106.4(6) . . ?
C26 N24 Fe2 134.4(6) . . ?
N23 N24 Fe2 119.3(5) . . ?
C27 N25 N26 109.5(7) . . ?
C27 N25 B2 131.7(7) . . ?
N26 N25 B2 118.9(6) . . ?
C29 N26 N25 107.1(6) . . ?
C29 N26 Fe2 133.5(5) . . ?
N25 N26 Fe2 119.4(5) . . ?
N21 C21 C22 107.9(7) . . ?
C21 C22 C23 106.7(7) . . ?
N22 C23 C22 109.3(7) . . ?
N23 C24 C25 109.8(8) . . ?
C24 C25 C26 103.6(8) . . ?
N24 C26 C25 111.8(9) . . ?
N25 C27 C28 108.7(8) . . ?
C27 C28 C29 104.5(8) . . ?
N26 C29 C28 110.2(7) . . ?
N11 B1 N13 107.9(7) . . ?
N11 B1 N15 108.8(8) . . ?
N13 B1 N15 107.8(7) . . ?
C11' N11 N12 102.9(19) . . ?
C11 N11 N12 118.8(15) . . ?
C11' N11 B1 137(2) . . ?
C11 N11 B1 122.4(16) . . ?
N12 N11 B1 117.8(7) . . ?
C13 N12 N11 105.3(8) . . ?
C13 N12 Fe1 135.5(7) . . ?
N11 N12 Fe1 119.1(5) . . ?
C14 N13 N14 108.1(8) . . ?
C14 N13 B1 135.0(8) . . ?
N14 N13 B1 116.9(8) . . ?
C16 N14 N13 106.4(7) . . ?
C16 N14 Fe1 133.6(6) . . ?
N13 N14 Fe1 119.9(6) . . ?
C17 N15 N16 110.5(6) . . ?
C17 N15 B1 133.2(7) . . ?
N16 N15 B1 116.3(6) . . ?
N15 N16 C19 105.3(6) . . ?
N15 N16 Fe1 121.3(5) . . ?
C19 N16 Fe1 133.4(5) . . ?
N11 C11 C12 95(3) . . ?
C13 C12 C11 116(3) . . ?
N11 C11' C12' 120(4) . . ?
C13 C12' C11' 91(3) . . ?
N12 C13 C12 103.8(16) . . ?
N12 C13 C12' 117.7(19) . . ?
C15 C14 N13 110.5(9) . . ?
C14 C15 C16 105.9(10) . . ?
N14 C16 C15 109.2(9) . . ?
N15 C17 C18 108.0(7) . . ?
C19 C18 C17 106.1(7) . . ?
N16 C19 C18 110.1(7) . . ?
C2S O1S C4S 125(3) . . ?
O1S C2S C1S 115(3) . . ?
O1S C4S C3S 125(3) . . ?
N1S C6S C5S 146(2) . . ?
N2S C8S C7S 156(3) . . ?
N3S C9S C10S 152.3(15) . 27_645 ?
N3S C9S C10S 152.3(15) . . ?
C10S C9S C10S 55(3) 27_645 . ?
C10S C10S C9S 62.3(15) 27_645 . ?
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.099