#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032838.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_7032838
loop_
_publ_author_name
'Fidalgo-Marijuan, Arkaitz'
'Barandika, Gotzone'
'Bazán, Begoña'
'Urtiaga, Miren Karmele'
'Larrea, Edurne S.'
'Iglesias, Marta'
'Lezama, Luis'
'Arriortua, María Isabel'
_publ_section_title
;
 Heterogeneous catalytic properties of unprecedented μ-O-[FeTCPP]2 dimers
 (H2TCPP = meso-tetra(4-carboxyphenyl)porphyrin): an unusual
 superhyperfine EPR structure.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              213
_journal_page_last               222
_journal_paper_doi               10.1039/c4dt02250e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C96 H48 Fe2 N8 O17,16(C3 H7 N)'
_chemical_formula_sum            'C144 H168 Fe2 N24 O33'
_chemical_formula_weight         2874.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-09-17T14:27:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.418(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.3340(4)
_cell_length_b                   19.8329(2)
_cell_length_c                   16.0292(2)
_cell_measurement_reflns_used    17186
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.8985
_cell_measurement_theta_min      2.4985
_cell_measurement_wavelength     1.54184
_cell_volume                     12369.8(2)
_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_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
        J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
        J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
        SHELXL, G.M. Sheldrick, Acta Cryst.
        (2008). A64, 112-122
;
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.2012
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0242603
_diffrn_orient_matrix_UB_12      0.0582367
_diffrn_orient_matrix_UB_13      0.0327605
_diffrn_orient_matrix_UB_21      -0.0151063
_diffrn_orient_matrix_UB_22      0.0433373
_diffrn_orient_matrix_UB_23      -0.0762826
_diffrn_orient_matrix_UB_31      -0.0274029
_diffrn_orient_matrix_UB_32      0.0276596
_diffrn_orient_matrix_UB_33      0.0504576
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            50744
_diffrn_reflns_theta_full        71.5
_diffrn_reflns_theta_max         71.5
_diffrn_reflns_theta_min         2.5
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.692
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.82718
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
        (compiled Jan 27 2009,14:17:37)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      1.575(5)
_exptl_crystal_density_method    Flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             6064
_exptl_crystal_size_max          0.2172
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.0542
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         12049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1398P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2025
_reflns_number_gt                8890
_reflns_number_total             12049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02250e2.cif
_cod_data_source_block           af574_cu
_cod_depositor_comments          'Adding full bibliography for 7032838.cif.'
_cod_database_code               7032838
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.592
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Fe1 Fe 0.500128(10) 0.086537(19) 0.35983(2) 0.02942(13) Uani 1 1 d .
O1 O 0.5 0.08637(11) 0.25 0.0335(5) Uani 1 2 d S
N4 N 0.51543(5) -0.01108(11) 0.39559(14) 0.0325(5) Uani 1 1 d .
N2 N 0.48530(6) 0.18440(11) 0.38532(14) 0.0347(5) Uani 1 1 d .
N1 N 0.45037(5) 0.05686(11) 0.37116(14) 0.0324(5) Uani 1 1 d .
N3 N 0.55055(6) 0.11620(11) 0.40290(14) 0.0329(5) Uani 1 1 d .
O8 O 0.40066(12) -0.35491(14) 0.2286(2) 0.1056(13) Uani 1 1 d .
O3 O 0.28442(9) 0.3526(2) 0.2943(3) 0.1134(15) Uani 1 1 d .
O7 O 0.71172(8) -0.1761(2) 0.3786(3) 0.1068(13) Uani 1 1 d .
O9 O 0.37643(10) -0.35158(15) 0.3447(3) 0.0950(11) Uani 1 1 d .
C16 C 0.54852(7) -0.03466(13) 0.41454(17) 0.0355(6) Uani 1 1 d .
C6 C 0.45231(7) 0.20756(13) 0.38532(18) 0.0367(6) Uani 1 1 d .
O6 O 0.73566(8) -0.1062(2) 0.4790(3) 0.1141(14) Uani 1 1 d .
C20 C 0.45818(7) -0.06602(13) 0.36754(16) 0.0330(5) Uani 1 1 d .
C19 C 0.49437(7) -0.06630(13) 0.39233(18) 0.0348(6) Uani 1 1 d .
C1 C 0.43839(7) -0.00734(13) 0.35660(17) 0.0347(6) Uani 1 1 d .
C9 C 0.50659(7) 0.23923(13) 0.39592(17) 0.0366(6) Uani 1 1 d .
C11 C 0.56219(7) 0.18043(14) 0.39527(18) 0.0363(6) Uani 1 1 d .
C17 C 0.54763(7) -0.10634(14) 0.42862(18) 0.0377(6) Uani 1 1 d .
H17 H 0.5669 -0.1349 0.4445 0.045 Uiso 1 1 calc R
C15 C 0.57834(7) 0.00441(14) 0.41421(17) 0.0363(6) Uani 1 1 d .
C4 C 0.42212(7) 0.09857(14) 0.35780(18) 0.0368(6) Uani 1 1 d .
C43 C 0.41476(7) -0.15407(13) 0.39275(18) 0.0377(6) Uani 1 1 d .
H43 H 0.4075 -0.1267 0.4355 0.045 Uiso 1 1 calc R
C10 C 0.54197(8) 0.23904(14) 0.39433(18) 0.0391(6) Uani 1 1 d .
C42 C 0.44116(7) -0.13186(13) 0.34981(17) 0.0360(6) Uani 1 1 d .
C14 C 0.57867(7) 0.07472(14) 0.40447(17) 0.0342(6) Uani 1 1 d .
C5 C 0.42276(7) 0.16914(14) 0.36866(18) 0.0373(6) Uani 1 1 d .
C18 C 0.51432(7) -0.12536(13) 0.41495(18) 0.0372(6) Uani 1 1 d .
H18 H 0.5058 -0.1698 0.4195 0.045 Uiso 1 1 calc R
C47 C 0.45077(9) -0.17280(15) 0.2860(2) 0.0459(7) Uani 1 1 d .
H47 H 0.4684 -0.1582 0.2554 0.055 Uiso 1 1 calc R
C40 C 0.61656(8) -0.08304(15) 0.3648(2) 0.0443(7) Uani 1 1 d .
H40 H 0.5978 -0.0968 0.3241 0.053 Uiso 1 1 calc R
C37 C 0.67119(8) -0.04499(19) 0.4841(2) 0.0560(9) Uani 1 1 d .
H37 H 0.6899 -0.0319 0.5253 0.067 Uiso 1 1 calc R
C7 C 0.45348(8) 0.27891(14) 0.4025(2) 0.0430(7) Uani 1 1 d .
H7 H 0.4344 0.3069 0.4089 0.052 Uiso 1 1 calc R
C13 C 0.60830(7) 0.11428(14) 0.39565(19) 0.0394(6) Uani 1 1 d .
H13 H 0.6309 0.0978 0.394 0.047 Uiso 1 1 calc R
C12 C 0.59817(7) 0.17958(15) 0.39012(19) 0.0409(6) Uani 1 1 d .
H12 H 0.6123 0.2176 0.384 0.049 Uiso 1 1 calc R
C2 C 0.40146(7) -0.00625(14) 0.33035(19) 0.0401(6) Uani 1 1 d .
H2 H 0.387 -0.044 0.3155 0.048 Uiso 1 1 calc R
C3 C 0.39188(7) 0.05873(15) 0.3313(2) 0.0440(7) Uani 1 1 d .
H3 H 0.3691 0.0754 0.317 0.053 Uiso 1 1 calc R
C28 C 0.55897(8) 0.30525(14) 0.3857(2) 0.0426(7) Uani 1 1 d .
C8 C 0.48654(8) 0.29862(14) 0.4077(2) 0.0431(7) Uani 1 1 d .
H8 H 0.495 0.3432 0.4174 0.052 Uiso 1 1 calc R
C35 C 0.61200(7) -0.03194(14) 0.42089(19) 0.0391(6) Uani 1 1 d .
C33 C 0.55097(10) 0.34175(16) 0.3101(2) 0.0543(8) Uani 1 1 d .
H33 H 0.5345 0.3242 0.2663 0.065 Uiso 1 1 calc R
C26 C 0.38060(8) 0.25623(16) 0.3025(2) 0.0486(7) Uani 1 1 d .
H26 H 0.3971 0.2706 0.2684 0.058 Uiso 1 1 calc R
C21 C 0.38861(8) 0.20379(14) 0.3611(2) 0.0427(7) Uani 1 1 d .
C36 C 0.63963(8) -0.01344(16) 0.4818(2) 0.0464(7) Uani 1 1 d .
H36 H 0.6368 0.0208 0.5216 0.056 Uiso 1 1 calc R
C24 C 0.32453(9) 0.2667(2) 0.3447(3) 0.0673(11) Uani 1 1 d .
C22 C 0.36447(9) 0.18430(18) 0.4108(3) 0.0566(9) Uani 1 1 d .
H22 H 0.3697 0.1494 0.4512 0.068 Uiso 1 1 calc R
C23 C 0.33238(10) 0.2157(2) 0.4020(3) 0.0708(12) Uani 1 1 d .
H23 H 0.3158 0.2017 0.4361 0.085 Uiso 1 1 calc R
C44 C 0.39913(8) -0.21577(15) 0.3733(2) 0.0453(7) Uani 1 1 d .
H44 H 0.3813 -0.2302 0.4032 0.054 Uiso 1 1 calc R
C46 C 0.43500(10) -0.23400(15) 0.2670(2) 0.0556(9) Uani 1 1 d .
H46 H 0.4418 -0.2611 0.2235 0.067 Uiso 1 1 calc R
C45 C 0.40881(10) -0.25691(15) 0.3114(2) 0.0530(8) Uani 1 1 d .
C39 C 0.64832(9) -0.11442(18) 0.3675(2) 0.0560(9) Uani 1 1 d .
H39 H 0.6512 -0.1491 0.3283 0.067 Uiso 1 1 calc R
C38 C 0.67579(9) -0.09511(19) 0.4274(3) 0.0610(10) Uani 1 1 d .
C29 C 0.58250(11) 0.33196(17) 0.4488(2) 0.0593(9) Uani 1 1 d .
H29 H 0.5883 0.3079 0.5002 0.071 Uiso 1 1 calc R
C25 C 0.34892(10) 0.28664(19) 0.2946(3) 0.0631(10) Uani 1 1 d .
H25 H 0.3435 0.3218 0.2546 0.076 Uiso 1 1 calc R
C48 C 0.39311(13) -0.32552(18) 0.2949(3) 0.0741(12) Uani 1 1 d .
C32 C 0.56650(11) 0.40193(17) 0.2987(3) 0.0624(10) Uani 1 1 d .
H32 H 0.5614 0.425 0.2464 0.075 Uiso 1 1 calc R
C31 C 0.58920(12) 0.42896(16) 0.3617(3) 0.0666(11) Uani 1 1 d .
C41 C 0.71061(11) -0.1281(3) 0.4297(4) 0.0822(15) Uani 1 1 d .
C30 C 0.59785(13) 0.39383(19) 0.4381(3) 0.0723(12) Uani 1 1 d .
H30 H 0.614 0.4122 0.482 0.087 Uiso 1 1 calc R
C27 C 0.29034(12) 0.3018(3) 0.3368(4) 0.0911(16) Uani 1 1 d .
C34 C 0.60505(17) 0.4965(2) 0.3527(4) 0.0905(17) Uani 1 1 d .
O5 O 0.62261(15) 0.52353(19) 0.4096(3) 0.1370(19) Uani 1 1 d .
O2 O 0.26924(9) 0.2736(2) 0.3798(4) 0.142(2) Uani 1 1 d .
O4 O 0.59802(15) 0.52376(15) 0.2795(3) 0.1270(18) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 0 0.0395
8 12 -1 0.0493
4 -1 10 0.0898
-13 -11 2 0.0531
-11 3 10 0.088
0 0 -1 0.0942
19 -8 0 0.0267
6 -1 0 0.063
-24 4 1 0.0587
-2 1 0 0.0233
8 11 4 0.0549
-14 -10 -3 0.0508
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
O1 Fe1 N4 103.42(9) .
O1 Fe1 N2 103.77(10) .
O1 Fe1 N1 102.84(7) .
O1 Fe1 N3 101.24(7) .
N4 Fe1 N2 152.81(9) .
N4 Fe1 N3 87.05(9) .
N2 Fe1 N3 87.27(9) .
N1 Fe1 N4 87.17(8) .
N1 Fe1 N2 87.27(9) .
N1 Fe1 N3 155.92(9) .
Fe1 O1 Fe1 179.79(15) 2_655
C16 N4 Fe1 127.11(18) .
C19 N4 Fe1 125.73(17) .
C19 N4 C16 106.5(2) .
C6 N2 Fe1 126.99(19) .
C9 N2 Fe1 125.50(17) .
C9 N2 C6 107.1(2) .
C1 N1 Fe1 123.72(16) .
C1 N1 C4 106.4(2) .
C4 N1 Fe1 124.44(18) .
C11 N3 Fe1 123.26(17) .
C11 N3 C14 106.3(2) .
C14 N3 Fe1 124.06(18) .
N4 C16 C17 109.1(2) .
N4 C16 C15 125.1(2) .
C15 C16 C17 125.7(2) .
N2 C6 C5 125.6(2) .
N2 C6 C7 108.9(3) .
C5 C6 C7 125.5(2) .
C19 C20 C42 117.3(2) .
C1 C20 C19 123.7(3) .
C1 C20 C42 119.0(2) .
N4 C19 C20 125.7(2) .
N4 C19 C18 109.9(2) .
C20 C19 C18 124.4(3) .
N1 C1 C20 125.7(3) .
N1 C1 C2 110.0(2) .
C20 C1 C2 124.3(3) .
N2 C9 C10 126.1(2) .
N2 C9 C8 109.1(2) .
C10 C9 C8 124.7(3) .
N3 C11 C10 125.1(2) .
N3 C11 C12 110.0(2) .
C10 C11 C12 124.9(3) .
C16 C17 H17 126.4 .
C18 C17 C16 107.2(2) .
C18 C17 H17 126.4 .
C16 C15 C35 117.6(2) .
C14 C15 C16 124.7(2) .
C14 C15 C35 117.6(3) .
N1 C4 C5 125.3(3) .
N1 C4 C3 109.2(2) .
C5 C4 C3 125.5(2) .
C42 C43 H43 119.8 .
C44 C43 H43 119.8 .
C44 C43 C42 120.3(3) .
C9 C10 C11 124.4(3) .
C9 C10 C28 117.5(2) .
C11 C10 C28 117.9(3) .
C43 C42 C20 122.2(2) .
C43 C42 C47 118.4(3) .
C47 C42 C20 119.3(3) .
N3 C14 C15 125.1(3) .
N3 C14 C13 109.6(2) .
C15 C14 C13 125.3(2) .
C6 C5 C4 124.8(2) .
C6 C5 C21 118.8(2) .
C4 C5 C21 116.5(3) .
C19 C18 H18 126.4 .
C17 C18 C19 107.2(2) .
C17 C18 H18 126.4 .
C42 C47 H47 119.6 .
C46 C47 C42 120.7(3) .
C46 C47 H47 119.6 .
C35 C40 H40 119.7 .
C35 C40 C39 120.6(3) .
C39 C40 H40 119.7 .
C36 C37 H37 119.6 .
C38 C37 H37 119.6 .
C38 C37 C36 120.8(4) .
C6 C7 H7 126.3 .
C8 C7 C6 107.5(2) .
C8 C7 H7 126.3 .
C14 C13 H13 126.4 .
C12 C13 C14 107.2(2) .
C12 C13 H13 126.4 .
C11 C12 H12 126.5 .
C13 C12 C11 107.0(3) .
C13 C12 H12 126.5 .
C1 C2 H2 126.8 .
C3 C2 C1 106.3(3) .
C3 C2 H2 126.8 .
C4 C3 H3 126 .
C2 C3 C4 108.0(2) .
C2 C3 H3 126 .
C33 C28 C10 119.2(3) .
C29 C28 C10 122.3(3) .
C29 C28 C33 118.5(3) .
C9 C8 H8 126.4 .
C7 C8 C9 107.2(3) .
C7 C8 H8 126.4 .
C40 C35 C15 120.2(3) .
C40 C35 C36 118.9(3) .
C36 C35 C15 120.8(3) .
C28 C33 H33 119.4 .
C32 C33 C28 121.2(4) .
C32 C33 H33 119.4 .
C21 C26 H26 120.1 .
C25 C26 H26 120.1 .
C25 C26 C21 119.8(3) .
C26 C21 C5 120.2(3) .
C22 C21 C5 120.6(3) .
C22 C21 C26 119.1(3) .
C37 C36 C35 120.1(3) .
C37 C36 H36 120 .
C35 C36 H36 120 .
C23 C24 C25 119.2(3) .
C23 C24 C27 120.6(4) .
C25 C24 C27 120.1(4) .
C21 C22 H22 119.8 .
C21 C22 C23 120.3(3) .
C23 C22 H22 119.8 .
C24 C23 C22 120.6(3) .
C24 C23 H23 119.7 .
C22 C23 H23 119.7 .
C43 C44 H44 119.2 .
C45 C44 C43 121.6(3) .
C45 C44 H44 119.2 .
C47 C46 H46 119.6 .
C47 C46 C45 120.8(3) .
C45 C46 H46 119.6 .
C44 C45 C46 118.1(3) .
C44 C45 C48 120.9(3) .
C46 C45 C48 121.0(3) .
C40 C39 H39 119.9 .
C38 C39 C40 120.1(3) .
C38 C39 H39 119.9 .
C37 C38 C39 119.4(3) .
C37 C38 C41 120.2(4) .
C39 C38 C41 120.4(4) .
C28 C29 H29 119.7 .
C28 C29 C30 120.5(4) .
C30 C29 H29 119.7 .
C26 C25 C24 120.9(3) .
C26 C25 H25 119.5 .
C24 C25 H25 119.5 .
O8 C48 C45 114.8(4) .
O9 C48 O8 124.1(4) .
O9 C48 C45 121.0(4) .
C33 C32 H32 119.9 .
C31 C32 C33 120.2(4) .
C31 C32 H32 119.9 .
C32 C31 C30 120.1(3) .
C32 C31 C34 121.4(4) .
C30 C31 C34 118.5(5) .
O7 C41 C38 115.3(5) .
O6 C41 O7 125.1(4) .
O6 C41 C38 119.5(5) .
C29 C30 C31 119.4(4) .
C29 C30 H30 120.3 .
C31 C30 H30 120.3 .
O3 C27 C24 121.7(4) .
O3 C27 O2 125.1(4) .
O2 C27 C24 113.1(4) .
O5 C34 C31 122.3(5) .
O5 C34 O4 122.3(4) .
O4 C34 C31 115.4(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.7597(4) .
Fe1 N4 2.083(2) .
Fe1 N2 2.084(2) .
Fe1 N1 2.077(2) .
Fe1 N3 2.087(2) .
O1 Fe1 1.7597(4) 2_655
N4 C16 1.374(3) .
N4 C19 1.370(4) .
N2 C6 1.376(3) .
N2 C9 1.368(4) .
N1 C1 1.366(4) .
N1 C4 1.376(3) .
N3 C11 1.365(4) .
N3 C14 1.376(3) .
O8 C48 1.284(6) .
O3 C27 1.217(6) .
O7 C41 1.260(7) .
O9 C48 1.220(6) .
C16 C17 1.440(4) .
C16 C15 1.407(4) .
C6 C5 1.383(4) .
C6 C7 1.441(4) .
O6 C41 1.248(7) .
C20 C19 1.421(4) .
C20 C1 1.397(4) .
C20 C42 1.476(4) .
C19 C18 1.427(4) .
C1 C2 1.452(4) .
C9 C10 1.396(4) .
C9 C8 1.446(4) .
C11 C10 1.407(4) .
C11 C12 1.430(4) .
C17 H17 0.95 .
C17 C18 1.350(4) .
C15 C14 1.403(4) .
C15 C35 1.498(3) .
C4 C5 1.410(4) .
C4 C3 1.439(4) .
C43 H43 0.95 .
C43 C42 1.398(4) .
C43 C44 1.384(4) .
C10 C28 1.489(4) .
C42 C47 1.401(4) .
C14 C13 1.429(4) .
C5 C21 1.498(4) .
C18 H18 0.95 .
C47 H47 0.95 .
C47 C46 1.377(5) .
C40 H40 0.95 .
C40 C35 1.384(4) .
C40 C39 1.390(4) .
C37 H37 0.95 .
C37 C36 1.386(4) .
C37 C38 1.376(6) .
C7 H7 0.95 .
C7 C8 1.348(4) .
C13 H13 0.95 .
C13 C12 1.354(4) .
C12 H12 0.95 .
C2 H2 0.95 .
C2 C3 1.343(4) .
C3 H3 0.95 .
C28 C33 1.407(5) .
C28 C29 1.374(5) .
C8 H8 0.95 .
C35 C36 1.399(5) .
C33 H33 0.95 .
C33 C32 1.365(5) .
C26 H26 0.95 .
C26 C21 1.406(4) .
C26 C25 1.374(4) .
C21 C22 1.381(5) .
C36 H36 0.95 .
C24 C23 1.371(5) .
C24 C25 1.395(6) .
C24 C27 1.504(4) .
C22 H22 0.95 .
C22 C23 1.396(4) .
C23 H23 0.95 .
C44 H44 0.95 .
C44 C45 1.380(5) .
C46 H46 0.95 .
C46 C45 1.410(5) .
C45 C48 1.502(5) .
C39 H39 0.95 .
C39 C38 1.390(6) .
C38 C41 1.514(5) .
C29 H29 0.95 .
C29 C30 1.389(5) .
C25 H25 0.95 .
C32 H32 0.95 .
C32 C31 1.357(6) .
C31 C30 1.407(6) .
C31 C34 1.494(5) .
C30 H30 0.95 .
C27 O2 1.283(6) .
C34 O5 1.187(7) .
C34 O4 1.285(7) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Fe1 N4 C16 C17 -174.80(18)
Fe1 N4 C16 C15 1.1(4)
Fe1 N4 C19 C20 -3.0(4)
Fe1 N4 C19 C18 175.04(17)
Fe1 N2 C6 C5 0.5(4)
Fe1 N2 C6 C7 -177.45(19)
Fe1 N2 C9 C10 -2.3(4)
Fe1 N2 C9 C8 176.73(19)
Fe1 N1 C1 C20 28.9(4)
Fe1 N1 C1 C2 -152.98(19)
Fe1 N1 C4 C5 -27.5(4)
Fe1 N1 C4 C3 152.7(2)
Fe1 N3 C11 C10 29.7(4)
Fe1 N3 C11 C12 -151.54(19)
Fe1 N3 C14 C15 -29.5(4)
Fe1 N3 C14 C13 151.2(2)
O1 Fe1 N4 C16 85.9(2)
O1 Fe1 N4 C19 -83.6(2)
O1 Fe1 N2 C6 89.5(2)
O1 Fe1 N2 C9 -82.7(2)
O1 Fe1 N1 C1 72.3(2)
O1 Fe1 N1 C4 -78.2(2)
O1 Fe1 N3 C11 72.8(2)
O1 Fe1 N3 C14 -75.2(2)
N4 Fe1 N2 C6 -91.5(3)
N4 Fe1 N2 C9 96.4(3)
N4 Fe1 N1 C1 -30.8(2)
N4 Fe1 N1 C4 178.7(2)
N4 Fe1 N3 C11 175.9(2)
N4 Fe1 N3 C14 27.9(2)
N4 C16 C17 C18 2.3(3)
N4 C16 C15 C14 8.1(5)
N4 C16 C15 C35 -169.0(3)
N4 C19 C18 C17 -2.4(3)
N2 Fe1 N4 C16 -93.2(3)
N2 Fe1 N4 C19 97.4(3)
N2 Fe1 N1 C1 175.8(2)
N2 Fe1 N1 C4 25.3(2)
N2 Fe1 N3 C11 -30.7(2)
N2 Fe1 N3 C14 -178.7(2)
N2 C6 C5 C4 7.1(5)
N2 C6 C5 C21 -172.8(3)
N2 C6 C7 C8 3.5(3)
N2 C9 C10 C11 -11.0(5)
N2 C9 C10 C28 165.1(3)
N2 C9 C8 C7 -1.1(3)
N1 Fe1 N4 C16 -171.6(2)
N1 Fe1 N4 C19 19.0(2)
N1 Fe1 N2 C6 -13.1(2)
N1 Fe1 N2 C9 174.7(2)
N1 Fe1 N3 C11 -107.8(3)
N1 Fe1 N3 C14 104.2(3)
N1 C1 C2 C3 -1.2(3)
N1 C4 C5 C6 7.5(5)
N1 C4 C5 C21 -172.6(3)
N1 C4 C3 C2 1.3(4)
N3 Fe1 N4 C16 -15.0(2)
N3 Fe1 N4 C19 175.6(2)
N3 Fe1 N2 C6 -169.6(2)
N3 Fe1 N2 C9 18.2(2)
N3 Fe1 N1 C1 -107.1(3)
N3 Fe1 N1 C4 102.4(3)
N3 C11 C10 C9 -4.1(5)
N3 C11 C10 C28 179.9(3)
N3 C11 C12 C13 -0.7(3)
N3 C14 C13 C12 1.0(3)
C16 N4 C19 C20 -174.2(3)
C16 N4 C19 C18 3.8(3)
C16 C17 C18 C19 0.1(3)
C16 C15 C14 N3 7.3(5)
C16 C15 C14 C13 -173.4(3)
C16 C15 C35 C40 54.3(4)
C16 C15 C35 C36 -127.9(3)
C6 N2 C9 C10 -175.7(3)
C6 N2 C9 C8 3.3(3)
C6 C5 C21 C26 56.2(4)
C6 C5 C21 C22 -124.5(4)
C6 C7 C8 C9 -1.4(3)
C20 C19 C18 C17 175.6(3)
C20 C1 C2 C3 177.0(3)
C20 C42 C47 C46 -179.0(3)
C19 N4 C16 C17 -3.7(3)
C19 N4 C16 C15 172.2(3)
C19 C20 C1 N1 -2.8(4)
C19 C20 C1 C2 179.3(3)
C19 C20 C42 C43 122.4(3)
C19 C20 C42 C47 -59.9(4)
C1 N1 C4 C5 177.8(3)
C1 N1 C4 C3 -2.0(3)
C1 C20 C19 N4 -11.2(4)
C1 C20 C19 C18 171.0(3)
C1 C20 C42 C43 -59.7(4)
C1 C20 C42 C47 118.1(3)
C1 C2 C3 C4 -0.1(3)
C9 N2 C6 C5 173.8(3)
C9 N2 C6 C7 -4.1(3)
C9 C10 C28 C33 -66.5(4)
C9 C10 C28 C29 114.0(4)
C11 N3 C14 C15 178.0(3)
C11 N3 C14 C13 -1.3(3)
C11 C10 C28 C33 109.8(3)
C11 C10 C28 C29 -69.8(4)
C17 C16 C15 C14 -176.7(3)
C17 C16 C15 C35 6.2(4)
C15 C16 C17 C18 -173.6(3)
C15 C14 C13 C12 -178.4(3)
C15 C35 C36 C37 -176.3(3)
C4 N1 C1 C20 -176.2(3)
C4 N1 C1 C2 2.0(3)
C4 C5 C21 C26 -123.7(3)
C4 C5 C21 C22 55.6(4)
C43 C42 C47 C46 -1.1(4)
C43 C44 C45 C46 -0.9(5)
C43 C44 C45 C48 176.1(3)
C10 C9 C8 C7 177.9(3)
C10 C11 C12 C13 178.1(3)
C10 C28 C33 C32 -178.5(3)
C10 C28 C29 C30 179.8(4)
C42 C20 C19 N4 166.6(2)
C42 C20 C19 C18 -11.1(4)
C42 C20 C1 N1 179.3(2)
C42 C20 C1 C2 1.4(4)
C42 C43 C44 C45 -0.3(5)
C42 C47 C46 C45 0.0(5)
C14 N3 C11 C10 -177.6(3)
C14 N3 C11 C12 1.2(3)
C14 C15 C35 C40 -123.1(3)
C14 C15 C35 C36 54.7(4)
C14 C13 C12 C11 -0.2(3)
C5 C6 C7 C8 -174.5(3)
C5 C4 C3 C2 -178.5(3)
C5 C21 C22 C23 -178.4(4)
C47 C46 C45 C44 1.0(5)
C47 C46 C45 C48 -176.0(3)
C40 C35 C36 C37 1.5(4)
C40 C39 C38 C37 0.3(5)
C40 C39 C38 C41 -178.8(3)
C37 C38 C41 O7 176.0(4)
C37 C38 C41 O6 -5.3(6)
C7 C6 C5 C4 -175.4(3)
C7 C6 C5 C21 4.8(4)
C12 C11 C10 C9 177.3(3)
C12 C11 C10 C28 1.3(4)
C3 C4 C5 C6 -172.7(3)
C3 C4 C5 C21 7.2(4)
C28 C33 C32 C31 -2.4(5)
C28 C29 C30 C31 -0.2(7)
C8 C9 C10 C11 170.2(3)
C8 C9 C10 C28 -13.8(4)
C35 C15 C14 N3 -175.5(3)
C35 C15 C14 C13 3.7(4)
C35 C40 C39 C38 0.6(5)
C33 C28 C29 C30 0.3(6)
C33 C32 C31 C30 2.4(6)
C33 C32 C31 C34 -176.5(4)
C26 C21 C22 C23 0.9(6)
C21 C26 C25 C24 0.6(6)
C21 C22 C23 C24 -0.6(7)
C36 C37 C38 C39 -0.4(5)
C36 C37 C38 C41 178.8(3)
C23 C24 C25 C26 -0.4(7)
C23 C24 C27 O3 170.5(6)
C23 C24 C27 O2 -8.3(8)
C44 C43 C42 C20 179.0(3)
C44 C43 C42 C47 1.3(4)
C44 C45 C48 O8 170.9(4)
C44 C45 C48 O9 -13.6(7)
C46 C45 C48 O8 -12.2(6)
C46 C45 C48 O9 163.4(4)
C39 C40 C35 C15 176.3(3)
C39 C40 C35 C36 -1.5(5)
C39 C38 C41 O7 -4.8(6)
C39 C38 C41 O6 173.8(4)
C38 C37 C36 C35 -0.6(5)
C29 C28 C33 C32 1.0(5)
C25 C26 C21 C5 178.5(3)
C25 C26 C21 C22 -0.8(5)
C25 C24 C23 C22 0.4(7)
C25 C24 C27 O3 -8.3(9)
C25 C24 C27 O2 172.9(5)
C32 C31 C30 C29 -1.1(7)
C32 C31 C34 O5 173.4(6)
C32 C31 C34 O4 -5.8(7)
C30 C31 C34 O5 -5.6(8)
C30 C31 C34 O4 175.2(5)
C27 C24 C23 C22 -178.4(5)
C27 C24 C25 C26 178.4(4)
C34 C31 C30 C29 177.8(4)
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 -0.005 0.000 -0.015 5782 1207 'DMF of crystallisation'
