# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Francisco Romero'
_publ_contact_author_email       FMRM@UV.ES

_publ_section_title              
;
Spin Crossover Complexes as Building Units of
Hydrogen-bonded Nanoporous Structures
;
loop_
_publ_author_name
'Francisco M. Romero'
'Eugenio Coronado'
'M. Carmen Gimenez-Lopez'
'Carlos Gimenez-Saiz'

# Attachment 'compound1.cif'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 734907'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C22 H18 Fe N10), (C9 H10 O6), 5.5(H2 O)'
_chemical_formula_sum            'C31 H39 Fe N10 O11.50'
_chemical_formula_weight         791.57

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   8.2910(6)
_cell_length_b                   15.3993(12)
_cell_length_c                   28.362(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.027(6)
_cell_angle_gamma                90.00
_cell_volume                     3620.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4082
_cell_measurement_theta_min      2.4543
_cell_measurement_theta_max      32.0781

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3915
_exptl_crystal_size_mid          0.1054
_exptl_crystal_size_min          0.0788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.28 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec 5 2008,16:01:47)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
'Goniometer Xcalibur, detector: Sapphire3 (Gemini Mo)'
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21853
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.1931
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         32.13
_reflns_number_total             11338
_reflns_number_gt                4896
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.28 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec 5 2008,16:01:47)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.28 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec 5 2008,16:01:47)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.28 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec 5 2008,16:01:47)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
WinGX publication routines (Farrugia, 1999)
;

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0238P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11338
_refine_ls_number_parameters     543
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   0.729
_refine_ls_restrained_S_all      0.729
_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
N1 N 0.3457(2) -0.01817(12) 0.15575(7) 0.0228(5) Uani 1 1 d D . .
H1N H 0.360(3) -0.0023(14) 0.1268(6) 0.042(8) Uiso 1 1 d D . .
N2 N 0.3769(2) 0.03331(11) 0.19308(6) 0.0192(4) Uani 1 1 d . . .
N3 N 0.4208(2) 0.10579(11) 0.27530(6) 0.0174(4) Uani 1 1 d . . .
N4 N 0.5566(2) 0.25636(11) 0.26226(6) 0.0191(4) Uani 1 1 d . . .
N5 N 0.6424(2) 0.33075(13) 0.26484(7) 0.0228(4) Uani 1 1 d D . .
H5N H 0.650(3) 0.3616(15) 0.2381(7) 0.063(10) Uiso 1 1 d D . .
N6 N 0.8465(2) 0.07810(12) 0.20951(7) 0.0198(4) Uani 1 1 d D . .
H6N H 0.851(3) 0.0673(15) 0.2418(6) 0.051(9) Uiso 1 1 d D . .
N7 N 0.7200(2) 0.12091(11) 0.18989(6) 0.0175(4) Uani 1 1 d . . .
N8 N 0.50228(19) 0.19781(11) 0.13689(6) 0.0176(4) Uani 1 1 d . . .
N9 N 0.2510(2) 0.22927(11) 0.18850(6) 0.0192(4) Uani 1 1 d . . .
N10 N 0.1085(2) 0.25266(12) 0.20747(7) 0.0215(4) Uani 1 1 d D . .
H10N H 0.091(3) 0.2389(14) 0.2376(6) 0.036(7) Uiso 1 1 d D . .
Fe1 Fe 0.47825(4) 0.16320(2) 0.209132(11) 0.01767(8) Uani 1 1 d . . .
C1 C 0.2766(3) -0.09338(14) 0.16809(8) 0.0260(6) Uani 1 1 d . . .
H1 H 0.2448 -0.1391 0.1475 0.031 Uiso 1 1 calc R . .
C2 C 0.2606(3) -0.09173(14) 0.21633(8) 0.0234(5) Uani 1 1 d . . .
H2 H 0.2159 -0.1356 0.2357 0.028 Uiso 1 1 calc R . .
C3 C 0.3237(2) -0.01205(13) 0.23063(8) 0.0179(5) Uani 1 1 d . . .
C4 C 0.3447(2) 0.02907(14) 0.27673(8) 0.0193(5) Uani 1 1 d . . .
C5 C 0.2926(2) -0.00605(15) 0.31918(8) 0.0241(5) Uani 1 1 d . . .
H5 H 0.2373 -0.0600 0.3199 0.029 Uiso 1 1 calc R . .
C6 C 0.3240(3) 0.04018(16) 0.36010(8) 0.0282(6) Uani 1 1 d . . .
H6 H 0.2909 0.0174 0.3895 0.034 Uiso 1 1 calc R . .
C7 C 0.4023(2) 0.11865(15) 0.35876(8) 0.0236(5) Uani 1 1 d . . .
H7 H 0.4229 0.1506 0.3869 0.028 Uiso 1 1 calc R . .
C8 C 0.4511(2) 0.15055(14) 0.31517(7) 0.0181(5) Uani 1 1 d . . .
C9 C 0.5373(2) 0.23198(14) 0.30742(7) 0.0177(5) Uani 1 1 d . . .
C10 C 0.6101(3) 0.29112(14) 0.33821(8) 0.0243(5) Uani 1 1 d . . .
H10 H 0.6128 0.2893 0.3717 0.029 Uiso 1 1 calc R . .
C11 C 0.6770(3) 0.35249(14) 0.30956(8) 0.0252(5) Uani 1 1 d . . .
H11 H 0.7373 0.4018 0.3197 0.030 Uiso 1 1 calc R . .
C12 C 0.9586(3) 0.06000(14) 0.17692(8) 0.0254(6) Uani 1 1 d . . .
H12 H 1.0580 0.0308 0.1825 0.030 Uiso 1 1 calc R . .
C13 C 0.9035(2) 0.09122(14) 0.13448(8) 0.0229(5) Uani 1 1 d . . .
H13 H 0.9553 0.0878 0.1049 0.028 Uiso 1 1 calc R . .
C14 C 0.7543(2) 0.12931(13) 0.14405(7) 0.0169(5) Uani 1 1 d . . .
C15 C 0.6368(2) 0.17396(14) 0.11384(7) 0.0182(5) Uani 1 1 d . . .
C16 C 0.6533(3) 0.19028(14) 0.06640(8) 0.0243(5) Uani 1 1 d . . .
H16 H 0.7492 0.1743 0.0508 0.029 Uiso 1 1 calc R . .
C17 C 0.5284(3) 0.23025(15) 0.04192(8) 0.0292(6) Uani 1 1 d . . .
H17 H 0.5375 0.2418 0.0092 0.035 Uiso 1 1 calc R . .
C18 C 0.3885(3) 0.25356(14) 0.06560(8) 0.0271(6) Uani 1 1 d . . .
H18 H 0.3012 0.2808 0.0493 0.033 Uiso 1 1 calc R . .
C19 C 0.3801(3) 0.23609(13) 0.11331(8) 0.0184(5) Uani 1 1 d . . .
C20 C 0.2401(2) 0.25475(13) 0.14327(8) 0.0179(5) Uani 1 1 d . . .
C21 C 0.0912(3) 0.29381(14) 0.13325(8) 0.0248(5) Uani 1 1 d . . .
H21 H 0.0535 0.3169 0.1040 0.030 Uiso 1 1 calc R . .
C22 C 0.0120(3) 0.29115(14) 0.17532(9) 0.0254(6) Uani 1 1 d . . .
H22 H -0.0933 0.3129 0.1807 0.031 Uiso 1 1 calc R . .
O1 O 0.57395(19) -0.13973(10) 0.47547(6) 0.0263(4) Uani 1 1 d . . .
H1O H 0.525(3) -0.1683(16) 0.4945(9) 0.046(9) Uiso 1 1 d . . .
O2 O 0.74926(18) -0.11871(10) 0.53513(5) 0.0292(4) Uani 1 1 d . . .
O3 O 0.83834(17) 0.27087(9) 0.43982(5) 0.0231(4) Uani 1 1 d . . .
O4 O 0.60680(18) 0.21960(9) 0.46535(6) 0.0283(4) Uani 1 1 d . . .
O5 O 0.89528(19) 0.04556(10) 0.30084(5) 0.0314(4) Uani 1 1 d . . .
O6 O 0.8203(2) -0.08994(11) 0.31608(6) 0.0389(5) Uani 1 1 d . . .
C23 C 0.7924(3) -0.04299(13) 0.46275(7) 0.0186(5) Uani 1 1 d . . .
H23 H 0.9094 -0.0438 0.4719 0.022 Uiso 1 1 calc R . .
C24 C 0.7269(2) 0.04838(13) 0.47269(7) 0.0195(5) Uani 1 1 d . . .
H24A H 0.6111 0.0507 0.4637 0.023 Uiso 1 1 calc R . .
H24B H 0.7369 0.0606 0.5069 0.023 Uiso 1 1 calc R . .
C25 C 0.8177(3) 0.11740(13) 0.44550(7) 0.0184(5) Uani 1 1 d . . .
H25 H 0.9324 0.1175 0.4570 0.022 Uiso 1 1 calc R . .
C26 C 0.8159(3) 0.09591(13) 0.39234(7) 0.0195(5) Uani 1 1 d . . .
H26A H 0.7049 0.1039 0.3796 0.023 Uiso 1 1 calc R . .
H26B H 0.8868 0.1375 0.3760 0.023 Uiso 1 1 calc R . .
C27 C 0.8715(3) 0.00346(13) 0.38145(7) 0.0202(5) Uani 1 1 d . . .
H27 H 0.9878 -0.0009 0.3912 0.024 Uiso 1 1 calc R . .
C28 C 0.7785(2) -0.06298(13) 0.41034(7) 0.0185(5) Uani 1 1 d . . .
H28A H 0.6635 -0.0623 0.4004 0.022 Uiso 1 1 calc R . .
H28B H 0.8217 -0.1218 0.4043 0.022 Uiso 1 1 calc R . .
C29 C 0.7052(3) -0.10559(14) 0.49471(8) 0.0192(5) Uani 1 1 d . . .
C30 C 0.7502(3) 0.20902(14) 0.45123(7) 0.0197(5) Uani 1 1 d . . .
C31 C 0.8601(3) -0.01525(15) 0.32844(8) 0.0210(5) Uani 1 1 d . . .
O1W O 0.0565(2) 0.20274(12) 0.29909(6) 0.0379(5) Uani 1 1 d D . .
H1WA H 0.079(3) 0.2235(14) 0.3243(6) 0.045 Uiso 1 1 d D . .
H1WB H 0.013(3) 0.1560(11) 0.3052(8) 0.045 Uiso 1 1 d D . .
O2W O 0.1437(2) 0.25727(12) 0.40397(7) 0.0507(6) Uani 1 1 d D . .
H2WA H 0.056(2) 0.2669(16) 0.4134(10) 0.061 Uiso 1 1 d D . .
H2WB H 0.181(3) 0.2152(14) 0.4199(9) 0.061 Uiso 1 1 d D . .
O3W O 0.8068(3) 0.43692(13) 0.47094(8) 0.0701(7) Uani 1 1 d D . .
H3WA H 0.812(4) 0.3808(11) 0.4651(10) 0.084 Uiso 1 1 d D . .
H3WB H 0.759(4) 0.4497(19) 0.4457(8) 0.084 Uiso 1 1 d D . .
O4W O 0.0883(3) 0.50889(16) 0.43613(7) 0.0667(7) Uani 1 1 d D . .
H4WA H 0.136(3) 0.524(2) 0.4605(8) 0.080 Uiso 1 1 d D . .
H4WB H 0.004(2) 0.4878(19) 0.4431(10) 0.080 Uiso 1 1 d D . .
O5W O 0.4070(4) 0.36590(17) 0.46233(14) 0.1183(11) Uani 1 1 d D . .
H5WA H 0.327(3) 0.345(3) 0.4470(15) 0.142 Uiso 1 1 d D . .
H5WB H 0.475(3) 0.331(2) 0.4640(15) 0.142 Uiso 1 1 d D . .
O6W O 0.5366(7) 0.5190(3) 0.4690(2) 0.0802(15) Uani 0.50 1 d PD . .
H6WA H 0.450(5) 0.489(4) 0.472(3) 0.096 Uiso 0.50 1 d PD . .
H6WB H 0.525(7) 0.554(4) 0.492(2) 0.096 Uiso 0.50 1 d PD . .


_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
N1 C1 1.341(3) . ?
N1 N2 1.344(2) . ?
N1 H1N 0.866(16) . ?
N2 C3 1.354(3) . ?
N2 Fe1 2.2137(18) . ?
N3 C4 1.340(3) . ?
N3 C8 1.344(3) . ?
N3 Fe1 2.1359(17) . ?
N4 C9 1.347(2) . ?
N4 N5 1.350(2) . ?
N4 Fe1 2.1713(18) . ?
N5 C11 1.338(3) . ?
N5 H5N 0.897(16) . ?
N6 N7 1.350(2) . ?
N6 C12 1.352(3) . ?
N6 H6N 0.931(16) . ?
N7 C14 1.342(2) . ?
N7 Fe1 2.1863(17) . ?
N8 C19 1.340(3) . ?
N8 C15 1.354(2) . ?
N8 Fe1 2.1299(17) . ?
N9 C20 1.343(3) . ?
N9 N10 1.356(2) . ?
N9 Fe1 2.2106(17) . ?
N10 C22 1.340(3) . ?
N10 H10N 0.895(15) . ?
C1 C2 1.377(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.460(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.462(3) . ?
C9 C10 1.392(3) . ?
C10 C11 1.370(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.367(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.458(3) . ?
C15 C16 1.378(3) . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.479(3) . ?
C20 C21 1.398(3) . ?
C21 C22 1.373(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
O1 C29 1.318(3) . ?
O1 H1O 0.81(2) . ?
O2 C29 1.214(2) . ?
O3 C30 1.247(2) . ?
O4 C30 1.272(2) . ?
O5 C31 1.258(2) . ?
O6 C31 1.245(3) . ?
C23 C29 1.515(3) . ?
C23 C28 1.520(3) . ?
C23 C24 1.536(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.520(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.527(3) . ?
C25 C26 1.543(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.530(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.528(3) . ?
C27 C31 1.532(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O1W H1WA 0.801(15) . ?
O1W H1WB 0.825(15) . ?
O2W H2WA 0.793(15) . ?
O2W H2WB 0.846(15) . ?
O3W H3WA 0.882(16) . ?
O3W H3WB 0.835(17) . ?
O4W H4WA 0.823(16) . ?
O4W H4WB 0.796(16) . ?
O5W H5WA 0.851(18) . ?
O5W H5WB 0.782(17) . ?
O6W H6WA 0.86(2) . ?
O6W H6WB 0.86(2) . ?

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 N1 N2 112.39(19) . . ?
C1 N1 H1N 123.9(16) . . ?
N2 N1 H1N 123.5(16) . . ?
N1 N2 C3 104.74(17) . . ?
N1 N2 Fe1 139.64(14) . . ?
C3 N2 Fe1 115.60(14) . . ?
C4 N3 C8 120.49(18) . . ?
C4 N3 Fe1 120.27(15) . . ?
C8 N3 Fe1 119.05(14) . . ?
C9 N4 N5 104.85(18) . . ?
C9 N4 Fe1 115.89(14) . . ?
N5 N4 Fe1 138.51(14) . . ?
C11 N5 N4 111.58(18) . . ?
C11 N5 H5N 130.7(18) . . ?
N4 N5 H5N 116.5(18) . . ?
N7 N6 C12 110.93(19) . . ?
N7 N6 H6N 120.8(15) . . ?
C12 N6 H6N 128.2(15) . . ?
C14 N7 N6 105.67(16) . . ?
C14 N7 Fe1 115.10(13) . . ?
N6 N7 Fe1 138.70(14) . . ?
C19 N8 C15 120.02(18) . . ?
C19 N8 Fe1 120.47(14) . . ?
C15 N8 Fe1 119.26(13) . . ?
C20 N9 N10 104.89(17) . . ?
C20 N9 Fe1 115.46(13) . . ?
N10 N9 Fe1 139.63(14) . . ?
C22 N10 N9 111.19(19) . . ?
C22 N10 H10N 130.4(14) . . ?
N9 N10 H10N 118.4(14) . . ?
N8 Fe1 N3 167.14(7) . . ?
N8 Fe1 N4 118.05(7) . . ?
N3 Fe1 N4 74.48(7) . . ?
N8 Fe1 N7 74.48(6) . . ?
N3 Fe1 N7 108.42(6) . . ?
N4 Fe1 N7 96.08(6) . . ?
N8 Fe1 N9 73.99(6) . . ?
N3 Fe1 N9 102.74(6) . . ?
N4 Fe1 N9 97.04(6) . . ?
N7 Fe1 N9 148.41(7) . . ?
N8 Fe1 N2 94.01(7) . . ?
N3 Fe1 N2 73.55(7) . . ?
N4 Fe1 N2 147.93(7) . . ?
N7 Fe1 N2 91.48(6) . . ?
N9 Fe1 N2 92.46(6) . . ?
N1 C1 C2 107.0(2) . . ?
N1 C1 H1 126.5 . . ?
C2 C1 H1 126.5 . . ?
C1 C2 C3 105.3(2) . . ?
C1 C2 H2 127.4 . . ?
C3 C2 H2 127.4 . . ?
N2 C3 C2 110.59(19) . . ?
N2 C3 C4 116.44(19) . . ?
C2 C3 C4 133.0(2) . . ?
N3 C4 C5 121.4(2) . . ?
N3 C4 C3 113.81(18) . . ?
C5 C4 C3 124.8(2) . . ?
C6 C5 C4 117.9(2) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 118.6(2) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
N3 C8 C7 120.8(2) . . ?
N3 C8 C9 113.45(18) . . ?
C7 C8 C9 125.8(2) . . ?
N4 C9 C10 110.90(19) . . ?
N4 C9 C8 116.65(19) . . ?
C10 C9 C8 132.4(2) . . ?
C11 C10 C9 104.8(2) . . ?
C11 C10 H10 127.6 . . ?
C9 C10 H10 127.6 . . ?
N5 C11 C10 107.9(2) . . ?
N5 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
N6 C12 C13 107.9(2) . . ?
N6 C12 H12 126.1 . . ?
C13 C12 H12 126.1 . . ?
C12 C13 C14 105.01(18) . . ?
C12 C13 H13 127.5 . . ?
C14 C13 H13 127.5 . . ?
N7 C14 C13 110.52(18) . . ?
N7 C14 C15 117.64(17) . . ?
C13 C14 C15 131.8(2) . . ?
N8 C15 C16 121.26(19) . . ?
N8 C15 C14 113.06(18) . . ?
C16 C15 C14 125.67(19) . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 119.6(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
N8 C19 C18 121.53(19) . . ?
N8 C19 C20 113.12(19) . . ?
C18 C19 C20 125.3(2) . . ?
N9 C20 C21 111.35(18) . . ?
N9 C20 C19 116.87(18) . . ?
C21 C20 C19 131.8(2) . . ?
C22 C21 C20 104.2(2) . . ?
C22 C21 H21 127.9 . . ?
C20 C21 H21 127.9 . . ?
N10 C22 C21 108.4(2) . . ?
N10 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
C29 O1 H1O 111.1(19) . . ?
C29 C23 C28 115.32(17) . . ?
C29 C23 C24 107.41(16) . . ?
C28 C23 C24 110.13(17) . . ?
C29 C23 H23 107.9 . . ?
C28 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C25 C24 C23 111.58(16) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C30 113.97(16) . . ?
C24 C25 C26 110.45(17) . . ?
C30 C25 C26 107.75(17) . . ?
C24 C25 H25 108.2 . . ?
C30 C25 H25 108.2 . . ?
C26 C25 H25 108.2 . . ?
C27 C26 C25 113.52(17) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 110.96(16) . . ?
C28 C27 C31 112.17(18) . . ?
C26 C27 C31 111.07(18) . . ?
C28 C27 H27 107.5 . . ?
C26 C27 H27 107.5 . . ?
C31 C27 H27 107.5 . . ?
C23 C28 C27 111.01(17) . . ?
C23 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C23 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
O2 C29 O1 123.8(2) . . ?
O2 C29 C23 122.2(2) . . ?
O1 C29 C23 113.9(2) . . ?
O3 C30 O4 122.6(2) . . ?
O3 C30 C25 117.44(18) . . ?
O4 C30 C25 119.87(19) . . ?
O6 C31 O5 125.1(2) . . ?
O6 C31 C27 117.48(19) . . ?
O5 C31 C27 117.4(2) . . ?
H1WA O1W H1WB 105(2) . . ?
H2WA O2W H2WB 107(2) . . ?
H3WA O3W H3WB 95(2) . . ?
H4WA O4W H4WB 109(2) . . ?
H5WA O5W H5WB 110(3) . . ?
H6WA O6W H6WB 99(3) . . ?

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
N1 H1N O4W 0.866(16) 1.852(17) 2.705(3) 168(2) 2_545
N5 H5N O6 0.897(16) 1.731(17) 2.623(2) 172(3) 2_655
N6 H6N O5 0.931(16) 1.740(17) 2.662(2) 170(2) .
N10 H10N O1W 0.895(15) 1.857(16) 2.751(3) 176(2) .
O1 H1O O4 0.81(2) 1.78(2) 2.582(2) 171(3) 3_656
O1W H1WA O2W 0.801(15) 2.372(16) 3.162(3) 169(2) .
O1W H1WB O5 0.825(15) 1.964(15) 2.766(2) 164(2) 1_455
O2W H2WA O3 0.793(15) 1.968(16) 2.753(2) 171(3) 1_455
O2W H2WB O2 0.846(15) 2.034(16) 2.875(2) 173(2) 3_656
O3W H3WA O3 0.882(16) 1.852(18) 2.719(2) 167(3) .
O3W H3WB O6W 0.835(17) 2.24(3) 2.572(6) 104(3) .
O4W H4WA O3W 0.823(16) 2.083(19) 2.884(3) 165(3) 3_666
O4W H4WB O3W 0.796(16) 1.992(17) 2.781(3) 171(3) 1_455
O5W H5WA O2W 0.851(18) 2.36(2) 3.190(4) 166(4) .
O5W H5WB O4 0.782(17) 2.03(2) 2.796(3) 166(4) .
O6W H6WA O5W 0.86(2) 1.94(5) 2.597(6) 132(6) .
O6W H6WB O5W 0.86(2) 1.86(3) 2.669(7) 155(6) 3_666

_diffrn_measured_fraction_theta_max 0.892
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.065


