# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Yu Wang'
_publ_contact_author_email       wangyu@ntu.edu.tw
_publ_author_address             
'Department of Chemistry, National Taiwan University, Taipei, 10617'
_publ_section_title              
;
Crystal Engineering from a 1D Chain to a 3D Coordination Polymer
Accompanied with a Dramatic Change in Magnetic Property
;
loop_
_publ_author_name
'Yu-Chun Chuang'
'Wei-Lun Ho'
'Chou-Fu Sheu'
'Gene-Hsiang Lee'
'Yu Wang '
# Attachment '- CCDC-891465.cif'

data_ic11613
_database_code_depnum_ccdc_archive 'CCDC 891465'
#TrackingRef '- CCDC-891465.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H22 B2 F8 Fe N24 O5.32'
_chemical_formula_weight         817.14
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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2939(2)
_cell_length_b                   11.4812(2)
_cell_length_c                   13.0931(2)
_cell_angle_alpha                112.1212(9)
_cell_angle_beta                 95.5478(11)
_cell_angle_gamma                91.2584(11)
_cell_volume                     1562.27(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    32512
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             825
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8889
_exptl_absorpt_correction_T_max  0.9533
_exptl_absorpt_process_details   'SORTAV, (Blessing, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32512
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7169
_reflns_number_gt                4498
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_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.

During the refinement, a BF4 anion was found to be disordered and modelled
using two orientations with a 0.612(5):0.388(5) occupancy ratio. The B-F
distances were restrained to 1.38(2)A, and non-bonded F...F distances were
restrained to be equal to 2.25(2)A.
There are now 20 restraints on the disordered model of BF4:
8 of them are for B-F bond lengths, 12 of them are for F---F distances.
;

_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^)+(0.0873P)^2^+0.8442P] 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_number_reflns         7169
_refine_ls_number_parameters     464
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.008
_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 0.74743(4) 1.24224(4) 1.00189(4) 0.02115(17) Uani 1 1 d . . .
O1 O 0.9231(2) 1.1997(2) 1.0014(2) 0.0302(6) Uani 1 1 d . . .
H1A H 0.9507 1.1454 0.9484 0.045 Uiso 1 1 d R . .
H1B H 0.9748 1.2301 1.0583 0.045 Uiso 1 1 d R . .
O2 O 0.5703(2) 1.2848(2) 1.0007(2) 0.0279(6) Uani 1 1 d . . .
H2A H 0.5208 1.2434 0.9458 0.042 Uiso 1 1 d R . .
H2B H 0.5414 1.3482 1.0454 0.042 Uiso 1 1 d R . .
N1 N 0.6970(3) 1.0451(3) 0.9707(2) 0.0251(7) Uani 1 1 d . . .
N2 N 0.5957(3) 0.9817(3) 0.8975(3) 0.0281(7) Uani 1 1 d . . .
N3 N 0.6898(3) 0.8510(3) 0.9574(2) 0.0238(7) Uani 1 1 d . . .
N4 N 0.7092(3) 0.7358(3) 0.9661(3) 0.0244(7) Uani 1 1 d . . .
N5 N 0.8032(3) 0.7435(3) 1.0267(2) 0.0249(7) Uani 1 1 d . . .
N6 N 0.8199(3) 0.6294(3) 1.0377(2) 0.0234(7) Uani 1 1 d . . .
N7 N 0.8012(3) 0.4402(3) 1.0351(2) 0.0236(7) Uani 1 1 d . . .
N8 N 0.9098(3) 0.4969(3) 1.0976(3) 0.0285(7) Uani 1 1 d . . .
N9 N 0.7614(3) 1.2919(3) 1.1828(2) 0.0255(7) Uani 1 1 d . . .
N10 N 0.7931(3) 1.2072(3) 1.2329(3) 0.0336(8) Uani 1 1 d . . .
N11 N 0.7975(3) 1.3957(3) 1.3600(2) 0.0274(7) Uani 1 1 d . . .
N12 N 0.8090(3) 1.5021(3) 1.4582(3) 0.0308(8) Uani 1 1 d . . .
N13 N 0.8497(3) 1.4752(3) 1.5371(3) 0.0341(8) Uani 1 1 d . . .
N14 N 0.8647(3) 1.5833(3) 1.6329(3) 0.0343(8) Uani 1 1 d . . .
N15 N 0.9221(3) 1.6967(3) 1.8057(3) 0.0382(9) Uani 1 1 d . . .
N16 N 0.8707(4) 1.7746(4) 1.7558(3) 0.0532(11) Uani 1 1 d . . .
N17 N 0.7388(3) 1.1964(3) 0.8208(2) 0.0247(7) Uani 1 1 d . . .
N18 N 0.7976(3) 1.2722(3) 0.7764(3) 0.0335(8) Uani 1 1 d . . .
N19 N 0.7097(3) 1.1073(3) 0.6410(2) 0.0255(7) Uani 1 1 d . . .
N20 N 0.6657(3) 1.0136(3) 0.5414(2) 0.0280(7) Uani 1 1 d . . .
N21 N 0.6967(3) 1.0351(3) 0.4613(2) 0.0275(7) Uani 1 1 d . . .
N22 N 0.6527(3) 0.9344(3) 0.3642(2) 0.0265(7) Uani 1 1 d . . .
N23 N 0.6000(3) 0.8312(3) 0.1874(3) 0.0329(8) Uani 1 1 d . . .
N24 N 0.5776(3) 0.7539(3) 0.2446(3) 0.0407(9) Uani 1 1 d . . .
C1 C 0.7514(3) 0.9654(3) 1.0059(3) 0.0246(8) Uani 1 1 d . . .
H1 H 0.8219 0.9841 1.0565 0.029 Uiso 1 1 calc R . .
C2 C 0.5947(3) 0.8663(3) 0.8919(3) 0.0273(8) Uani 1 1 d . . .
H2 H 0.5360 0.8016 0.8484 0.033 Uiso 1 1 calc R . .
C3 C 0.7487(3) 0.5201(3) 0.9999(3) 0.0247(8) Uani 1 1 d . . .
H3 H 0.6740 0.5052 0.9556 0.030 Uiso 1 1 calc R . .
C4 C 0.9176(3) 0.6093(3) 1.0974(3) 0.0280(8) Uani 1 1 d . . .
H4 H 0.9824 0.6695 1.1338 0.034 Uiso 1 1 calc R . .
C5 C 0.7647(3) 1.4038(3) 1.2608(3) 0.0275(8) Uani 1 1 d . . .
H5 H 0.7469 1.4790 1.2499 0.033 Uiso 1 1 calc R . .
C6 C 0.8149(4) 1.2711(4) 1.3382(3) 0.0345(10) Uani 1 1 d . . .
H6 H 0.8393 1.2372 1.3922 0.041 Uiso 1 1 calc R . .
C7 C 0.9164(4) 1.5833(4) 1.7307(3) 0.0362(10) Uani 1 1 d . . .
H7 H 0.9443 1.5115 1.7426 0.043 Uiso 1 1 calc R . .
C8 C 0.8373(4) 1.7044(4) 1.6523(4) 0.0475(12) Uani 1 1 d . . .
H8 H 0.7998 1.7330 1.5987 0.057 Uiso 1 1 calc R . .
C9 C 0.6875(4) 1.1000(3) 0.7384(3) 0.0283(8) Uani 1 1 d . . .
H9 H 0.6411 1.0338 0.7452 0.034 Uiso 1 1 calc R . .
C10 C 0.7785(4) 1.2166(4) 0.6692(3) 0.0349(10) Uani 1 1 d . . .
H10 H 0.8079 1.2474 0.6179 0.042 Uiso 1 1 calc R . .
C11 C 0.6456(4) 0.9382(4) 0.2612(3) 0.0313(9) Uani 1 1 d . . .
H11 H 0.6703 1.0088 0.2455 0.038 Uiso 1 1 calc R . .
C12 C 0.6095(4) 0.8167(4) 0.3495(3) 0.0362(10) Uani 1 1 d . . .
H12 H 0.6036 0.7857 0.4068 0.043 Uiso 1 1 calc R . .
B1 B 0.4827(5) 0.7289(4) 0.5756(4) 0.0364(11) Uani 1 1 d . . .
F1 F 0.5072(3) 0.8562(2) 0.6281(2) 0.0588(8) Uani 1 1 d . . .
F2 F 0.5787(3) 0.6716(3) 0.5232(2) 0.0623(8) Uani 1 1 d . . .
F3 F 0.3835(3) 0.7055(2) 0.4956(2) 0.0556(8) Uani 1 1 d . . .
F4 F 0.4571(2) 0.6792(3) 0.6522(2) 0.0563(7) Uani 1 1 d . . .
B2 B 0.9357(9) 0.7936(10) 0.4151(9) 0.061(2) Uiso 0.612(5) 1 d PD A 1
F5 F 0.8371(6) 0.8154(6) 0.4742(5) 0.0623(12) Uiso 0.612(5) 1 d PD A 1
F6 F 1.0379(5) 0.8366(5) 0.4900(5) 0.0790(15) Uiso 0.612(5) 1 d PD A 1
F7 F 0.9422(7) 0.6652(6) 0.3577(6) 0.0930(17) Uiso 0.612(5) 1 d PD A 1
F8 F 0.9292(9) 0.8420(10) 0.3328(8) 0.0972(16) Uiso 0.612(5) 1 d PD A 1
B2' B 0.9004(13) 0.7696(14) 0.3799(12) 0.061(2) Uiso 0.388(5) 1 d PD A 2
F5' F 0.8585(9) 0.8426(9) 0.4786(8) 0.0623(12) Uiso 0.388(5) 1 d PD A 2
F6' F 0.9880(9) 0.6942(9) 0.3979(9) 0.0790(15) Uiso 0.388(5) 1 d PD A 2
F7' F 0.8119(8) 0.6871(9) 0.3052(8) 0.0930(17) Uiso 0.388(5) 1 d PD A 2
F8' F 0.9534(14) 0.8526(14) 0.3412(13) 0.0972(16) Uiso 0.388(5) 1 d PD A 2
O3 O 0.9562(13) 1.0472(13) 0.3637(11) 0.0855 Uiso 0.321(8) 1 d P . .
O4 O 0.4993(2) 0.4974(2) 0.1428(2) 0.0346(7) Uani 1 1 d . . .
H4A H 0.4685 0.4855 0.1948 0.052 Uiso 1 1 d R . .
H4B H 0.5259 0.5733 0.1618 0.052 Uiso 1 1 d R . .
O5 O 0.6215(3) 0.5190(3) 0.6923(2) 0.0474(8) Uani 1 1 d . . .
H5A H 0.6163 0.4461 0.6407 0.071 Uiso 1 1 d R . .
H5B H 0.5758 0.5673 0.6707 0.071 Uiso 1 1 d R . .
O6 O 0.9986(3) 2.0213(3) 1.8268(3) 0.0855(15) Uani 1 1 d . . .
H6A H 0.9599 1.9470 1.8057 0.128 Uiso 1 1 d R . .
H6B H 1.0194 2.0603 1.7835 0.128 Uiso 1 1 d R . .

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 0.0263(3) 0.0173(3) 0.0186(3) 0.0062(2) -0.0007(2) -0.0003(2)
O1 0.0283(15) 0.0315(14) 0.0216(14) 0.0012(11) -0.0033(11) 0.0013(11)
O2 0.0311(15) 0.0239(13) 0.0219(13) 0.0024(11) -0.0025(11) 0.0012(11)
N1 0.0333(18) 0.0200(15) 0.0200(16) 0.0067(13) -0.0011(13) -0.0005(13)
N2 0.0330(18) 0.0221(16) 0.0281(18) 0.0107(14) -0.0046(14) -0.0054(13)
N3 0.0317(18) 0.0171(14) 0.0236(16) 0.0098(13) -0.0002(13) -0.0012(12)
N4 0.0287(17) 0.0195(15) 0.0248(16) 0.0091(13) -0.0004(14) -0.0006(12)
N5 0.0319(18) 0.0176(15) 0.0264(17) 0.0090(13) 0.0061(14) 0.0014(12)
N6 0.0298(17) 0.0157(14) 0.0249(16) 0.0084(13) 0.0012(13) -0.0015(12)
N7 0.0299(17) 0.0183(15) 0.0208(16) 0.0069(13) -0.0021(13) -0.0015(12)
N8 0.0331(18) 0.0233(16) 0.0275(17) 0.0106(14) -0.0060(14) -0.0043(13)
N9 0.0336(18) 0.0229(16) 0.0194(16) 0.0085(13) -0.0015(13) 0.0003(13)
N10 0.054(2) 0.0245(17) 0.0221(18) 0.0097(14) 0.0014(15) 0.0037(15)
N11 0.0347(19) 0.0215(16) 0.0207(16) 0.0033(13) -0.0017(13) 0.0001(13)
N12 0.038(2) 0.0269(17) 0.0189(17) -0.0001(14) -0.0017(14) 0.0016(14)
N13 0.044(2) 0.0332(18) 0.0188(17) 0.0047(15) -0.0053(15) 0.0028(15)
N14 0.038(2) 0.0367(19) 0.0184(17) 0.0013(15) -0.0045(14) 0.0056(15)
N15 0.033(2) 0.049(2) 0.0204(18) 0.0019(16) -0.0053(14) 0.0033(16)
N16 0.055(3) 0.050(2) 0.033(2) -0.0053(18) -0.0143(18) 0.016(2)
N17 0.0283(17) 0.0257(16) 0.0203(16) 0.0094(13) 0.0009(13) -0.0006(13)
N18 0.044(2) 0.0336(18) 0.0218(18) 0.0099(15) 0.0019(15) -0.0113(15)
N19 0.0309(18) 0.0249(16) 0.0169(16) 0.0047(13) -0.0006(13) -0.0038(13)
N20 0.0355(19) 0.0248(16) 0.0177(16) 0.0019(13) 0.0007(13) 0.0005(13)
N21 0.0333(19) 0.0260(16) 0.0179(16) 0.0040(13) -0.0031(13) -0.0011(13)
N22 0.0348(18) 0.0231(16) 0.0167(16) 0.0029(13) -0.0006(13) -0.0020(13)
N23 0.040(2) 0.0287(17) 0.0236(17) 0.0050(15) -0.0032(14) -0.0021(15)
N24 0.058(2) 0.0314(19) 0.0276(19) 0.0085(16) -0.0045(17) -0.0078(17)
C1 0.031(2) 0.0186(17) 0.0217(19) 0.0059(15) -0.0003(15) -0.0029(15)
C2 0.034(2) 0.0219(18) 0.025(2) 0.0101(16) -0.0033(16) -0.0044(16)
C3 0.030(2) 0.0206(18) 0.0230(19) 0.0090(16) 0.0006(15) -0.0026(15)
C4 0.031(2) 0.0240(19) 0.028(2) 0.0113(17) -0.0062(16) -0.0059(16)
C5 0.039(2) 0.0223(18) 0.0189(19) 0.0063(16) -0.0008(16) 0.0021(16)
C6 0.052(3) 0.028(2) 0.025(2) 0.0107(18) 0.0018(18) 0.0080(18)
C7 0.035(2) 0.046(3) 0.022(2) 0.0088(19) -0.0027(17) 0.0009(19)
C8 0.059(3) 0.036(2) 0.029(2) -0.005(2) -0.011(2) 0.017(2)
C9 0.037(2) 0.0257(19) 0.023(2) 0.0105(17) 0.0004(16) -0.0021(16)
C10 0.040(2) 0.035(2) 0.025(2) 0.0088(18) -0.0014(17) -0.0154(18)
C11 0.045(2) 0.027(2) 0.022(2) 0.0095(17) 0.0020(17) -0.0002(17)
C12 0.056(3) 0.024(2) 0.025(2) 0.0090(17) -0.0059(19) -0.0098(18)
B1 0.042(3) 0.031(2) 0.032(3) 0.008(2) 0.004(2) -0.001(2)
F1 0.069(2) 0.0369(15) 0.0624(19) 0.0143(14) -0.0100(15) -0.0109(13)
F2 0.0536(18) 0.080(2) 0.0559(18) 0.0250(16) 0.0173(14) 0.0226(16)
F3 0.0596(18) 0.0438(15) 0.0469(16) 0.0032(13) -0.0140(13) 0.0097(13)
F4 0.0527(17) 0.0620(18) 0.0658(19) 0.0373(16) 0.0088(14) -0.0037(14)
O4 0.0414(17) 0.0217(13) 0.0340(16) 0.0036(12) 0.0026(13) -0.0011(12)
O5 0.058(2) 0.0402(17) 0.0421(18) 0.0143(15) 0.0039(15) 0.0041(15)
O6 0.048(2) 0.054(2) 0.094(3) -0.036(2) -0.015(2) 0.0151(18)

_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 O1 2.053(3) . ?
Fe1 O2 2.070(3) . ?
Fe1 N1 2.195(3) . ?
Fe1 N7 2.206(3) 1_565 ?
Fe1 N9 2.207(3) . ?
Fe1 N17 2.218(3) . ?
O1 H1A 0.8317 . ?
O1 H1B 0.8542 . ?
O2 H2A 0.8416 . ?
O2 H2B 0.8404 . ?
N1 C1 1.308(4) . ?
N1 N2 1.408(4) . ?
N2 C2 1.299(4) . ?
N3 C1 1.364(4) . ?
N3 C2 1.365(5) . ?
N3 N4 1.389(4) . ?
N4 N5 1.243(4) . ?
N5 N6 1.386(4) . ?
N6 C4 1.365(5) . ?
N6 C3 1.370(4) . ?
N7 C3 1.302(4) . ?
N7 N8 1.403(4) . ?
N7 Fe1 2.206(3) 1_545 ?
N8 C4 1.292(5) . ?
N9 C5 1.303(5) . ?
N9 N10 1.398(4) . ?
N10 C6 1.290(5) . ?
N11 C5 1.354(5) . ?
N11 C6 1.371(5) . ?
N11 N12 1.393(4) . ?
N12 N13 1.237(4) . ?
N13 N14 1.385(4) . ?
N14 C7 1.355(5) . ?
N14 C8 1.365(5) . ?
N15 C7 1.298(5) . ?
N15 N16 1.397(5) . ?
N16 C8 1.301(5) . ?
N17 C9 1.294(5) . ?
N17 N18 1.403(4) . ?
N18 C10 1.298(5) . ?
N19 C9 1.356(5) . ?
N19 C10 1.366(5) . ?
N19 N20 1.378(4) . ?
N20 N21 1.244(4) . ?
N21 N22 1.396(4) . ?
N22 C11 1.361(5) . ?
N22 C12 1.363(5) . ?
N23 C11 1.300(5) . ?
N23 N24 1.393(5) . ?
N24 C12 1.297(5) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
B1 F1 1.368(5) . ?
B1 F4 1.377(5) . ?
B1 F2 1.383(6) . ?
B1 F3 1.404(6) . ?
B2 F8 1.383(12) . ?
B2 F6 1.389(11) . ?
B2 F5 1.391(11) . ?
B2 F7 1.387(11) . ?
B2' F7' 1.387(15) . ?
B2' F8' 1.385(15) . ?
B2' F6' 1.391(15) . ?
B2' F5' 1.384(15) . ?
O4 H4A 0.8458 . ?
O4 H4B 0.8494 . ?
O5 H5A 0.8512 . ?
O5 H5B 0.8696 . ?
O6 H6A 0.8816 . ?
O6 H6B 0.8895 . ?

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 Fe1 O2 179.42(10) . . ?
O1 Fe1 N1 89.14(11) . . ?
O2 Fe1 N1 90.89(11) . . ?
O1 Fe1 N7 89.97(11) . 1_565 ?
O2 Fe1 N7 90.01(10) . 1_565 ?
N1 Fe1 N7 178.91(11) . 1_565 ?
O1 Fe1 N9 90.27(11) . . ?
O2 Fe1 N9 90.30(11) . . ?
N1 Fe1 N9 91.02(11) . . ?
N7 Fe1 N9 88.36(11) 1_565 . ?
O1 Fe1 N17 88.52(11) . . ?
O2 Fe1 N17 90.91(11) . . ?
N1 Fe1 N17 90.40(11) . . ?
N7 Fe1 N17 90.20(11) 1_565 . ?
N9 Fe1 N17 178.12(11) . . ?
Fe1 O1 H1A 124.3 . . ?
Fe1 O1 H1B 123.6 . . ?
H1A O1 H1B 111.8 . . ?
Fe1 O2 H2A 120.0 . . ?
Fe1 O2 H2B 126.9 . . ?
H2A O2 H2B 112.3 . . ?
C1 N1 N2 108.6(3) . . ?
C1 N1 Fe1 130.2(2) . . ?
N2 N1 Fe1 121.1(2) . . ?
C2 N2 N1 106.1(3) . . ?
C1 N3 C2 106.4(3) . . ?
C1 N3 N4 131.7(3) . . ?
C2 N3 N4 121.9(3) . . ?
N5 N4 N3 110.3(3) . . ?
N4 N5 N6 109.9(3) . . ?
C4 N6 C3 106.1(3) . . ?
C4 N6 N5 122.8(3) . . ?
C3 N6 N5 131.1(3) . . ?
C3 N7 N8 108.9(3) . . ?
C3 N7 Fe1 129.8(2) . 1_545 ?
N8 N7 Fe1 121.3(2) . 1_545 ?
C4 N8 N7 106.3(3) . . ?
C5 N9 N10 107.8(3) . . ?
C5 N9 Fe1 127.8(2) . . ?
N10 N9 Fe1 123.2(2) . . ?
C6 N10 N9 107.3(3) . . ?
C5 N11 C6 106.3(3) . . ?
C5 N11 N12 121.2(3) . . ?
C6 N11 N12 132.4(3) . . ?
N13 N12 N11 110.4(3) . . ?
N12 N13 N14 109.4(3) . . ?
C7 N14 C8 106.3(3) . . ?
C7 N14 N13 122.2(3) . . ?
C8 N14 N13 131.5(3) . . ?
C7 N15 N16 107.7(3) . . ?
C8 N16 N15 107.3(4) . . ?
C9 N17 N18 107.5(3) . . ?
C9 N17 Fe1 129.9(2) . . ?
N18 N17 Fe1 122.6(2) . . ?
C10 N18 N17 106.9(3) . . ?
C9 N19 C10 105.6(3) . . ?
C9 N19 N20 120.6(3) . . ?
C10 N19 N20 133.8(3) . . ?
N21 N20 N19 111.5(3) . . ?
N20 N21 N22 108.1(3) . . ?
C11 N22 C12 106.0(3) . . ?
C11 N22 N21 124.0(3) . . ?
C12 N22 N21 130.0(3) . . ?
C11 N23 N24 106.6(3) . . ?
C12 N24 N23 108.5(3) . . ?
N1 C1 N3 108.4(3) . . ?
N1 C1 H1 125.8 . . ?
N3 C1 H1 125.8 . . ?
N2 C2 N3 110.5(3) . . ?
N2 C2 H2 124.8 . . ?
N3 C2 H2 124.8 . . ?
N7 C3 N6 108.2(3) . . ?
N7 C3 H3 125.9 . . ?
N6 C3 H3 125.9 . . ?
N8 C4 N6 110.6(3) . . ?
N8 C4 H4 124.7 . . ?
N6 C4 H4 124.7 . . ?
N9 C5 N11 109.1(3) . . ?
N9 C5 H5 125.5 . . ?
N11 C5 H5 125.5 . . ?
N10 C6 N11 109.5(3) . . ?
N10 C6 H6 125.3 . . ?
N11 C6 H6 125.3 . . ?
N15 C7 N14 109.5(4) . . ?
N15 C7 H7 125.3 . . ?
N14 C7 H7 125.3 . . ?
N16 C8 N14 109.3(4) . . ?
N16 C8 H8 125.4 . . ?
N14 C8 H8 125.4 . . ?
N17 C9 N19 110.1(3) . . ?
N17 C9 H9 125.0 . . ?
N19 C9 H9 125.0 . . ?
N18 C10 N19 109.9(3) . . ?
N18 C10 H10 125.0 . . ?
N19 C10 H10 125.0 . . ?
N23 C11 N22 110.0(3) . . ?
N23 C11 H11 125.0 . . ?
N22 C11 H11 125.0 . . ?
N24 C12 N22 108.9(3) . . ?
N24 C12 H12 125.6 . . ?
N22 C12 H12 125.6 . . ?
F1 B1 F4 109.3(4) . . ?
F1 B1 F2 110.7(4) . . ?
F4 B1 F2 109.6(4) . . ?
F1 B1 F3 109.4(4) . . ?
F4 B1 F3 109.1(4) . . ?
F2 B1 F3 108.7(4) . . ?
F8 B2 F6 113.2(9) . . ?
F8 B2 F5 113.6(9) . . ?
F6 B2 F5 108.5(8) . . ?
F8 B2 F7 103.8(9) . . ?
F6 B2 F7 107.6(8) . . ?
F5 B2 F7 109.8(8) . . ?
F7' B2' F8' 114.4(13) . . ?
F7' B2' F6' 105.5(11) . . ?
F8' B2' F6' 107.4(12) . . ?
F7' B2' F5' 112.3(12) . . ?
F8' B2' F5' 106.4(12) . . ?
F6' B2' F5' 110.7(12) . . ?
H4A O4 H4B 111.9 . . ?
H5A O5 H5B 108.6 . . ?
H6A O6 H6B 127.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.093