#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/15/7111592.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111592
loop_
_publ_author_name
'Miller, Stuart R.'
'Heurtaux, Daniela'
'Baati, Tarek'
'Horcajada, Patricia'
'Grenèche, Jean-Marc'
'Serre, Christian'
_publ_section_title
;
 Biodegradable therapeutic MOFs for the delivery of bioactive molecules
;
_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_page_first              4526
_journal_page_last               4528
_journal_paper_doi               10.1039/c001181a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C32 H23 Fe3 N5 O13 '
_chemical_formula_sum            'C32 H23 Fe3 N5 O13'
_chemical_formula_weight         853.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-01-14 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.479(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.064(2)
_cell_length_b                   21.464(4)
_cell_length_c                   19.613(3)
_cell_measurement_reflns_used    5987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.79
_cell_measurement_theta_min      2.24
_cell_volume                     3929.1(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean -
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2721
_diffrn_reflns_av_sigmaI/netI    0.4520
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29416
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.72
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1710.93
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0085(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         11059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.3186
_refine_ls_R_factor_gt           0.1038
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1424P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.3275
_reflns_number_gt                2737
_reflns_number_total             11168
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C001181Asup1.cif
_cod_data_source_block           BioMIL-1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H23 Fe3 N5 O13 '
_cod_database_code               7111592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.48579(14) 0.25122(6) 0.00661(9) 0.0376(4) Uani 1 1 d .
Fe2 Fe -0.30633(15) 0.36980(6) 0.12088(9) 0.0393(4) Uani 1 1 d .
Fe3 Fe -0.29228(15) 0.23504(7) 0.20616(9) 0.0414(4) Uani 1 1 d .
O1 O -0.3616(7) 0.2874(3) 0.1090(4) 0.0433(17) Uani 1 1 d .
O2 O -0.6204(7) 0.3260(3) -0.0423(4) 0.053(2) Uani 1 1 d .
O3 O -0.3717(7) 0.2856(3) -0.0414(4) 0.0489(19) Uani 1 1 d .
O4 O -0.3890(7) 0.1679(3) 0.0222(4) 0.0495(19) Uani 1 1 d .
O5 O -0.6266(7) 0.2151(3) 0.0345(5) 0.0523(19) Uani 1 1 d .
O6 O -0.5054(7) 0.4059(3) 0.0412(4) 0.0462(18) Uani 1 1 d .
O7 O -0.2737(8) 0.3728(3) 0.0288(4) 0.055(2) Uani 1 1 d .
O8 O -1.0963(7) 0.1479(3) -0.3038(5) 0.058(2) Uani 1 1 d .
O9 O -0.3310(9) 0.3937(3) 0.2124(5) 0.060(2) Uani 1 1 d .
O10 O -0.5021(8) 0.2106(4) 0.1695(4) 0.059(2) Uani 1 1 d .
O11 O -0.2726(8) 0.1509(3) 0.1564(5) 0.058(2) Uani 1 1 d .
O12 O -1.0761(7) 0.2421(3) -0.2485(4) 0.0472(18) Uani 1 1 d .
O13 O -0.2989(9) 0.3061(4) 0.2784(5) 0.066(2) Uani 1 1 d .
N1 N -0.6331(8) 0.2151(4) -0.1185(5) 0.040(2) Uani 1 1 d .
N2 N -0.7690(9) 0.5305(4) -0.1370(5) 0.043(2) Uani 1 1 d .
N3 N -0.2128(9) 0.3211(4) -0.1848(5) 0.049(2) Uani 1 1 d .
C1 C -0.3077(12) 0.3612(6) 0.2715(7) 0.051(3) Uani 1 1 d .
C2 C -0.280(2) 0.3997(8) 0.3411(10) 0.139(7) Uani 1 1 d .
H2A H -0.2913 0.4429 0.3264 0.208 Uiso 1 1 calc R
H2B H -0.1836 0.3925 0.3858 0.208 Uiso 1 1 calc R
H2C H -0.3461 0.3886 0.3564 0.208 Uiso 1 1 calc R
C12 C -0.6684(12) 0.1612(6) -0.2325(7) 0.070(4) Uani 1 1 d .
H12 H -0.6273 0.1418 -0.2576 0.084 Uiso 1 1 calc R
C13 C -0.8113(12) 0.1618(5) -0.2691(7) 0.060(3) Uani 1 1 d .
H13 H -0.8708 0.1431 -0.3191 0.072 Uiso 1 1 calc R
C14 C -0.8673(10) 0.1923(4) -0.2279(6) 0.039(2) Uani 1 1 d .
C15 C -0.7720(10) 0.2181(4) -0.1530(6) 0.043(3) Uani 1 1 d .
H15 H -0.8084 0.2385 -0.1260 0.051 Uiso 1 1 calc R
C16 C -1.0282(11) 0.1962(5) -0.2620(6) 0.042(3) Uani 1 1 d .
C21 C -0.2969(11) 0.3341(5) -0.0242(6) 0.042(3) Uani 1 1 d .
C22 C -0.2299(11) 0.3464(5) -0.0707(6) 0.044(3) Uani 1 1 d .
C23 C -0.1109(13) 0.3849(6) -0.0434(8) 0.072(4) Uani 1 1 d .
H23 H -0.0709 0.4050 0.0061 0.086 Uiso 1 1 calc R
C24 C -0.0525(16) 0.3934(7) -0.0893(9) 0.092(5) Uani 1 1 d .
H24 H 0.0202 0.4223 -0.0742 0.110 Uiso 1 1 calc R
C25 C -0.1019(14) 0.3592(6) -0.1558(8) 0.074(4) Uani 1 1 d .
H25 H -0.0556 0.3624 -0.1837 0.089 Uiso 1 1 calc R
C26 C -0.2756(12) 0.3138(5) -0.1426(6) 0.049(3) Uani 1 1 d .
H26 H -0.3520 0.2862 -0.1618 0.059 Uiso 1 1 calc R
C31 C -0.6058(9) 0.3818(4) -0.0254(6) 0.036(2) Uani 1 1 d .
C32 C -0.7052(10) 0.4258(4) -0.0924(6) 0.036(2) Uani 1 1 d .
C33 C -0.7983(11) 0.4046(5) -0.1689(6) 0.051(3) Uani 1 1 d .
H33 H -0.8066 0.3621 -0.1802 0.061 Uiso 1 1 calc R
C34 C -0.8795(12) 0.4469(5) -0.2290(7) 0.059(3) Uani 1 1 d .
H34 H -0.9473 0.4332 -0.2809 0.071 Uiso 1 1 calc R
C35 C -0.8603(11) 0.5085(5) -0.2122(7) 0.054(3) Uani 1 1 d .
H35 H -0.9119 0.5368 -0.2541 0.065 Uiso 1 1 calc R
C36 C -0.6942(10) 0.4895(4) -0.0790(6) 0.039(2) Uani 1 1 d .
H36 H -0.6312 0.5040 -0.0268 0.047 Uiso 1 1 calc R
C37 C -0.5819(11) 0.1888(5) -0.1585(7) 0.054(3) Uani 1 1 d .
H37 H -0.4833 0.1890 -0.1357 0.065 Uiso 1 1 calc R
C41 C -0.6143(11) 0.2105(5) 0.1027(7) 0.045(3) Uani 1 1 d .
C42 C -0.7526(12) 0.2028(5) 0.0978(7) 0.052(3) Uani 1 1 d .
C43 C -0.8820(14) 0.2123(7) 0.0272(9) 0.083(4) Uani 1 1 d .
C44 C -1.0129(15) 0.2077(8) 0.0276(12) 0.124(6) Uani 0.50 1 d P
H44 H -1.1030 0.2157 -0.0179 0.149 Uiso 0.50 1 calc PR
N44 N -1.0129(15) 0.2077(8) 0.0276(12) 0.124(6) Uani 0.50 1 d P
C45 C -0.993(2) 0.1907(8) 0.0996(16) 0.114(7) Uani 1 1 d .
C46 C -0.8686(17) 0.1798(6) 0.1686(9) 0.085(4) Uani 0.50 1 d P
H46 H -0.8633 0.1677 0.2156 0.103 Uiso 0.50 1 calc PR
N46 N -0.8686(17) 0.1798(6) 0.1686(9) 0.085(4) Uani 0.50 1 d P
C47 C -0.7517(15) 0.1877(6) 0.1655(9) 0.078(4) Uani 1 1 d .
C51 C -0.3250(10) 0.1337(5) 0.0843(7) 0.043(3) Uani 1 1 d .
C52 C -0.3062(11) 0.0656(5) 0.0713(8) 0.055(3) Uani 1 1 d .
C53 C -0.3610(17) 0.0441(6) -0.0044(9) 0.088(5) Uani 1 1 d .
C54 C -0.3518(16) -0.0156(6) -0.0239(9) 0.102(5) Uani 0.50 1 d P
H54 H -0.3892 -0.0291 -0.0767 0.122 Uiso 0.50 1 calc PR
N54 N -0.3518(16) -0.0156(6) -0.0239(9) 0.102(5) Uani 0.50 1 d P
C55 C -0.2824(19) -0.0538(7) 0.0415(14) 0.107(6) Uani 1 1 d .
C56 C -0.2308(18) -0.0364(7) 0.1206(10) 0.116(6) Uani 0.50 1 d P
H56 H -0.1887 -0.0651 0.1627 0.140 Uiso 0.50 1 calc PR
N56 N -0.2308(18) -0.0364(7) 0.1206(10) 0.116(6) Uani 0.50 1 d P
C57 C -0.2446(14) 0.0237(6) 0.1337(8) 0.070(4) Uani 1 1 d .
H43 H -0.8864 0.2240 -0.0197 0.085 Uiso 1 1 d .
H45 H -1.0674 0.1884 0.1028 0.085 Uiso 1 1 d .
H47 H -0.6656 0.1810 0.2160 0.085 Uiso 1 1 d .
H53 H -0.4006 0.0722 -0.0485 0.085 Uiso 1 1 d .
H55 H -0.2734 -0.0940 0.0328 0.085 Uiso 1 1 d .
H57 H -0.2074 0.0346 0.1854 0.085 Uiso 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 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Fe1 O4 100.3(3) . .
O1 Fe1 O2 96.1(3) . .
O4 Fe1 O2 163.5(3) . .
O1 Fe1 O5 95.4(3) . .
O4 Fe1 O5 92.4(3) . .
O2 Fe1 O5 87.5(3) . .
O1 Fe1 O3 93.7(3) . .
O4 Fe1 O3 88.9(3) . .
O2 Fe1 O3 88.6(3) . .
O5 Fe1 O3 170.4(3) . .
O1 Fe1 N1 175.8(3) . .
O4 Fe1 N1 82.8(3) . .
O2 Fe1 N1 80.7(3) . .
O5 Fe1 N1 87.2(3) . .
O3 Fe1 N1 83.5(3) . .
O1 Fe2 O8 94.9(3) . 4_666
O1 Fe2 O9 99.3(3) . .
O8 Fe2 O9 92.9(3) 4_666 .
O1 Fe2 O7 97.1(3) . .
O8 Fe2 O7 88.4(3) 4_666 .
O9 Fe2 O7 163.4(3) . .
O1 Fe2 O6 96.8(3) . .
O8 Fe2 O6 167.7(3) 4_666 .
O9 Fe2 O6 88.8(3) . .
O7 Fe2 O6 86.6(3) . .
O1 Fe2 N2 178.1(3) . 3_465
O8 Fe2 N2 83.2(3) 4_666 3_465
O9 Fe2 N2 81.4(3) . 3_465
O7 Fe2 N2 82.3(3) . 3_465
O6 Fe2 N2 85.0(3) . 3_465
O1 Fe3 O10 91.5(3) . .
O1 Fe3 O13 95.8(3) . .
O10 Fe3 O13 88.9(3) . .
O1 Fe3 O12 92.3(3) . 4_666
O10 Fe3 O12 176.0(3) . 4_666
O13 Fe3 O12 89.4(3) . 4_666
O1 Fe3 O11 97.1(3) . .
O10 Fe3 O11 89.9(3) . .
O13 Fe3 O11 167.1(3) . .
O12 Fe3 O11 91.1(3) 4_666 .
O1 Fe3 N3 178.7(3) . 4_566
O10 Fe3 N3 89.3(3) . 4_566
O13 Fe3 N3 83.2(3) . 4_566
O12 Fe3 N3 86.9(3) 4_666 4_566
O11 Fe3 N3 83.9(3) . 4_566
Fe2 O1 Fe1 122.1(4) . .
Fe2 O1 Fe3 119.5(3) . .
Fe1 O1 Fe3 118.3(3) . .
C31 O2 Fe1 132.9(6) . .
C21 O3 Fe1 130.2(6) . .
C51 O4 Fe1 129.6(7) . .
C41 O5 Fe1 129.7(7) . .
C31 O6 Fe2 127.7(6) . .
C21 O7 Fe2 132.0(7) . .
C16 O8 Fe2 132.2(7) . 4_465
C1 O9 Fe2 128.2(8) . .
C41 O10 Fe3 131.7(7) . .
C51 O11 Fe3 131.8(7) . .
C16 O12 Fe3 128.7(7) . 4_465
C1 O13 Fe3 132.2(8) . .
C15 N1 C37 118.4(9) . .
C15 N1 Fe1 120.9(7) . .
C37 N1 Fe1 120.6(6) . .
C36 N2 C35 117.6(9) . .
C36 N2 Fe2 119.9(7) . 3_465
C35 N2 Fe2 119.2(7) . 3_465
C25 N3 C26 118.3(10) . .
C25 N3 Fe3 123.6(8) . 4_565
C26 N3 Fe3 118.0(7) . 4_565
O13 C1 O9 128.6(11) . .
O13 C1 C2 119.1(12) . .
O9 C1 C2 112.2(12) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C13 C12 C37 121.0(11) . .
C13 C12 H12 119.5 . .
C37 C12 H12 119.5 . .
C12 C13 C14 116.8(10) . .
C12 C13 H13 121.6 . .
C14 C13 H13 121.6 . .
C15 C14 C13 118.3(9) . .
C15 C14 C16 119.1(9) . .
C13 C14 C16 122.6(9) . .
N1 C15 C14 123.0(10) . .
N1 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
O12 C16 O8 128.3(10) . .
O12 C16 C14 119.3(9) . .
O8 C16 C14 112.4(9) . .
O7 C21 O3 125.9(10) . .
O7 C21 C22 116.7(10) . .
O3 C21 C22 117.3(9) . .
C23 C22 C26 116.0(10) . .
C23 C22 C21 123.5(10) . .
C26 C22 C21 120.1(9) . .
C24 C23 C22 120.4(11) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C25 C24 C23 118.7(12) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
N3 C25 C24 124.0(12) . .
N3 C25 H25 118.0 . .
C24 C25 H25 118.0 . .
N3 C26 C22 122.2(10) . .
N3 C26 H26 118.9 . .
C22 C26 H26 118.9 . .
O2 C31 O6 125.7(8) . .
O2 C31 C32 116.5(9) . .
O6 C31 C32 117.5(8) . .
C33 C32 C36 118.4(9) . .
C33 C32 C31 121.0(9) . .
C36 C32 C31 120.3(9) . .
C32 C33 C34 118.9(10) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C35 C34 C33 119.6(10) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
N2 C35 C34 122.4(10) . .
N2 C35 H35 118.8 . .
C34 C35 H35 118.8 . .
N2 C36 C32 123.0(10) . .
N2 C36 H36 118.5 . .
C32 C36 H36 118.5 . .
N1 C37 C12 122.4(10) . .
N1 C37 H37 118.8 . .
C12 C37 H37 118.8 . .
O10 C41 O5 126.6(10) . .
O10 C41 C42 118.9(10) . .
O5 C41 C42 114.5(9) . .
C47 C42 C43 118.5(11) . .
C47 C42 C41 119.6(11) . .
C43 C42 C41 121.9(11) . .
C42 C43 C44 119.1(14) . .
C42 C43 H43 120.7(13) . .
C44 C43 H43 120.1(14) . .
C45 C44 C43 114.8(15) . .
C45 C44 H44 122.6 . .
C43 C44 H44 122.6 . .
C46 C45 C44 126.9(14) . .
C46 C45 H45 115(2) . .
C44 C45 H45 118(2) . .
C45 C46 C47 115.5(14) . .
C45 C46 H46 122.2 . .
C47 C46 H46 122.2 . .
C46 C47 C42 125.0(14) . .
C46 C47 H47 112.8(15) . .
C42 C47 H47 122.3(14) . .
O11 C51 O4 126.4(10) . .
O11 C51 C52 116.6(9) . .
O4 C51 C52 117.1(10) . .
C53 C52 C57 118.3(12) . .
C53 C52 C51 119.5(11) . .
C57 C52 C51 122.0(12) . .
C52 C53 C54 125.1(13) . .
C52 C53 H53 120.2(13) . .
C54 C53 H53 114.3(15) . .
C53 C54 C55 113.1(15) . .
C53 C54 H54 123.4 . .
C55 C54 H54 123.4 . .
C54 C55 C56 125.4(15) . .
C54 C55 H55 118(2) . .
C56 C55 H55 117(2) . .
C57 C56 C55 116.9(14) . .
C57 C56 H56 121.5 . .
C55 C56 H56 121.5 . .
C56 C57 C52 120.9(14) . .
C56 C57 H57 116.0(14) . .
C52 C57 H57 123.0(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.888(7) .
Fe1 O4 2.021(7) .
Fe1 O2 2.044(7) .
Fe1 O5 2.060(7) .
Fe1 O3 2.075(7) .
Fe1 N1 2.232(8) .
Fe2 O1 1.844(6) .
Fe2 O8 2.010(7) 4_666
Fe2 O9 2.023(8) .
Fe2 O7 2.024(7) .
Fe2 O6 2.049(7) .
Fe2 N2 2.256(8) 3_465
Fe3 O1 1.978(7) .
Fe3 O10 2.095(7) .
Fe3 O13 2.110(8) .
Fe3 O12 2.113(7) 4_666
Fe3 O11 2.120(8) .
Fe3 N3 2.186(9) 4_566
O2 C31 1.231(10) .
O3 C21 1.258(12) .
O4 C51 1.263(11) .
O5 C41 1.273(12) .
O6 C31 1.284(11) .
O7 C21 1.245(11) .
O8 C16 1.285(11) .
O8 Fe2 2.010(7) 4_465
O9 C1 1.255(13) .
O10 C41 1.229(12) .
O11 C51 1.260(12) .
O12 C16 1.214(11) .
O12 Fe3 2.113(7) 4_465
O13 C1 1.188(12) .
N1 C15 1.306(11) .
N1 C37 1.316(13) .
N2 C36 1.320(11) .
N2 C35 1.349(12) .
N2 Fe2 2.256(8) 3_465
N3 C25 1.324(13) .
N3 C26 1.345(12) .
N3 Fe3 2.186(9) 4_565
C1 C2 1.480(18) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C12 H12 0.9300 .
C13 C14 1.416(14) .
C13 H13 0.9300 .
C14 C16 1.532(13) .
C15 H15 0.9300 .
C21 C22 1.476(14) .
C22 C26 1.402(14) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26 0.9300 .
C31 C32 1.509(12) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 H37 0.9300 .
C41 C42 1.489(14) .
C43 C44 1.456(18) .
C43 H43 0.929 .
C44 H44 0.9300 .
C45 H45 0.857 .
C46 H46 0.9300 .
C47 H47 0.947 .
C51 C52 1.518(14) .
C53 H53 0.946 .
C54 C55 1.36(2) .
C54 H54 0.9300 .
C55 H55 0.895 .
C56 H56 0.9300 .
C57 H57 0.896 .
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
_geom_torsion_site_symmetry_1
O8 Fe2 O1 Fe1 -130.8(4) 4_666
O9 Fe2 O1 Fe1 135.4(4) .
O7 Fe2 O1 Fe1 -41.9(4) .
O6 Fe2 O1 Fe1 45.6(4) .
N2 Fe2 O1 Fe1 -114(9) 3_465
O8 Fe2 O1 Fe3 50.2(4) 4_666
O9 Fe2 O1 Fe3 -43.5(4) .
O7 Fe2 O1 Fe3 139.2(4) .
O6 Fe2 O1 Fe3 -133.4(4) .
N2 Fe2 O1 Fe3 67(9) 3_465
O4 Fe1 O1 Fe2 138.1(4) .
O2 Fe1 O1 Fe2 -40.4(4) .
O5 Fe1 O1 Fe2 -128.5(4) .
O3 Fe1 O1 Fe2 48.5(4) .
N1 Fe1 O1 Fe2 0(4) .
O4 Fe1 O1 Fe3 -42.9(4) .
O2 Fe1 O1 Fe3 138.5(4) .
O5 Fe1 O1 Fe3 50.5(4) .
O3 Fe1 O1 Fe3 -132.5(4) .
N1 Fe1 O1 Fe3 179(100) .
O10 Fe3 O1 Fe2 125.2(4) .
O13 Fe3 O1 Fe2 36.2(4) .
O12 Fe3 O1 Fe2 -53.4(4) 4_666
O11 Fe3 O1 Fe2 -144.7(4) .
N3 Fe3 O1 Fe2 -2(14) 4_566
O10 Fe3 O1 Fe1 -53.8(4) .
O13 Fe3 O1 Fe1 -142.8(4) .
O12 Fe3 O1 Fe1 127.6(4) 4_666
O11 Fe3 O1 Fe1 36.3(4) .
N3 Fe3 O1 Fe1 179(100) 4_566
O1 Fe1 O2 C31 22.0(10) .
O4 Fe1 O2 C31 -153.1(10) .
O5 Fe1 O2 C31 117.1(10) .
O3 Fe1 O2 C31 -71.6(9) .
N1 Fe1 O2 C31 -155.3(10) .
O1 Fe1 O3 C21 -29.1(9) .
O4 Fe1 O3 C21 -129.4(9) .
O2 Fe1 O3 C21 66.9(9) .
O5 Fe1 O3 C21 132.6(16) .
N1 Fe1 O3 C21 147.7(9) .
O1 Fe1 O4 C51 36.2(9) .
O2 Fe1 O4 C51 -148.8(10) .
O5 Fe1 O4 C51 -59.7(9) .
O3 Fe1 O4 C51 129.8(9) .
N1 Fe1 O4 C51 -146.6(9) .
O1 Fe1 O5 C41 -10.8(9) .
O4 Fe1 O5 C41 89.8(9) .
O2 Fe1 O5 C41 -106.7(9) .
O3 Fe1 O5 C41 -172.6(15) .
N1 Fe1 O5 C41 172.4(9) .
O1 Fe2 O6 C31 -36.2(8) .
O8 Fe2 O6 C31 126.7(15) 4_666
O9 Fe2 O6 C31 -135.4(8) .
O7 Fe2 O6 C31 60.6(8) .
N2 Fe2 O6 C31 143.1(8) 3_465
O1 Fe2 O7 C21 6.5(10) .
O8 Fe2 O7 C21 101.2(9) 4_666
O9 Fe2 O7 C21 -164.2(10) .
O6 Fe2 O7 C21 -90.0(9) .
N2 Fe2 O7 C21 -175.4(10) 3_465
O1 Fe2 O9 C1 35.9(10) .
O8 Fe2 O9 C1 -59.5(10) 4_666
O7 Fe2 O9 C1 -153.5(11) .
O6 Fe2 O9 C1 132.6(10) .
N2 Fe2 O9 C1 -142.2(10) 3_465
O1 Fe3 O10 C41 22.3(10) .
O13 Fe3 O10 C41 118.0(10) .
O12 Fe3 O10 C41 -178(97) 4_666
O11 Fe3 O10 C41 -74.8(10) .
N3 Fe3 O10 C41 -158.8(10) 4_566
O1 Fe3 O11 C51 -18.3(10) .
O10 Fe3 O11 C51 73.3(10) .
O13 Fe3 O11 C51 157.5(13) .
O12 Fe3 O11 C51 -110.7(10) 4_666
N3 Fe3 O11 C51 162.5(10) 4_566
O1 Fe3 O13 C1 -15.5(11) .
O10 Fe3 O13 C1 -107.0(11) .
O12 Fe3 O13 C1 76.7(11) 4_666
O11 Fe3 O13 C1 168.7(12) .
N3 Fe3 O13 C1 163.7(11) 4_566
O1 Fe1 N1 C15 -90(4) .
O4 Fe1 N1 C15 131.8(8) .
O2 Fe1 N1 C15 -48.8(8) .
O5 Fe1 N1 C15 39.0(8) .
O3 Fe1 N1 C15 -138.5(8) .
O1 Fe1 N1 C37 92(4) .
O4 Fe1 N1 C37 -46.5(8) .
O2 Fe1 N1 C37 132.8(9) .
O5 Fe1 N1 C37 -139.3(8) .
O3 Fe1 N1 C37 43.2(8) .
Fe3 O13 C1 O9 8(2) .
Fe3 O13 C1 C2 -167.4(11) .
Fe2 O9 C1 O13 -19.5(19) .
Fe2 O9 C1 C2 156.4(10) .
C37 C12 C13 C14 0(2) .
C12 C13 C14 C15 -1.2(17) .
C12 C13 C14 C16 -179.4(11) .
C37 N1 C15 C14 3.2(16) .
Fe1 N1 C15 C14 -175.1(8) .
C13 C14 C15 N1 -0.6(16) .
C16 C14 C15 N1 177.7(9) .
Fe3 O12 C16 O8 -4.3(17) 4_465
Fe3 O12 C16 C14 174.6(6) 4_465
Fe2 O8 C16 O12 11.2(17) 4_465
Fe2 O8 C16 C14 -167.7(7) 4_465
C15 C14 C16 O12 35.2(14) .
C13 C14 C16 O12 -146.5(11) .
C15 C14 C16 O8 -145.7(10) .
C13 C14 C16 O8 32.5(14) .
Fe2 O7 C21 O3 13.2(16) .
Fe2 O7 C21 C22 -166.5(7) .
Fe1 O3 C21 O7 1.1(16) .
Fe1 O3 C21 C22 -179.1(7) .
O7 C21 C22 C23 21.3(16) .
O3 C21 C22 C23 -158.5(11) .
O7 C21 C22 C26 -165.5(9) .
O3 C21 C22 C26 14.7(15) .
C26 C22 C23 C24 5.3(19) .
C21 C22 C23 C24 178.8(13) .
C22 C23 C24 C25 -7(2) .
C26 N3 C25 C24 -3(2) .
Fe3 N3 C25 C24 -179.7(12) 4_565
C23 C24 C25 N3 6(3) .
C25 N3 C26 C22 1.7(16) .
Fe3 N3 C26 C22 178.3(8) 4_565
C23 C22 C26 N3 -2.7(16) .
C21 C22 C26 N3 -176.5(9) .
Fe1 O2 C31 O6 -16.0(16) .
Fe1 O2 C31 C32 156.9(7) .
Fe2 O6 C31 O2 23.9(15) .
Fe2 O6 C31 C32 -149.0(7) .
O2 C31 C32 C33 -4.9(14) .
O6 C31 C32 C33 168.6(10) .
O2 C31 C32 C36 -178.7(9) .
O6 C31 C32 C36 -5.2(14) .
C36 C32 C33 C34 -1.6(16) .
C31 C32 C33 C34 -175.5(10) .
C32 C33 C34 C35 3.5(18) .
C36 N2 C35 C34 1.8(17) .
Fe2 N2 C35 C34 161.4(9) 3_465
C33 C34 C35 N2 -3.7(19) .
C35 N2 C36 C32 0.3(14) .
Fe2 N2 C36 C32 -159.2(7) 3_465
C33 C32 C36 N2 -0.3(14) .
C31 C32 C36 N2 173.6(9) .
C15 N1 C37 C12 -4.2(17) .
Fe1 N1 C37 C12 174.2(10) .
C13 C12 C37 N1 2(2) .
Fe3 O10 C41 O5 14.0(17) .
Fe3 O10 C41 C42 -167.7(7) .
Fe1 O5 C41 O10 -21.9(17) .
Fe1 O5 C41 C42 159.7(7) .
O10 C41 C42 C47 -8.9(16) .
O5 C41 C42 C47 169.7(11) .
O10 C41 C42 C43 169.2(12) .
O5 C41 C42 C43 -12.2(16) .
C47 C42 C43 C44 2(2) .
C41 C42 C43 C44 -176.3(12) .
C42 C43 C44 C45 -3(2) .
C43 C44 C45 C46 2(3) .
C44 C45 C46 C47 1(3) .
C45 C46 C47 C42 -3(2) .
C43 C42 C47 C46 1(2) .
C41 C42 C47 C46 179.7(12) .
Fe3 O11 C51 O4 11.1(17) .
Fe3 O11 C51 C52 -170.4(7) .
Fe1 O4 C51 O11 -21.1(16) .
Fe1 O4 C51 C52 160.4(7) .
O11 C51 C52 C53 179.4(12) .
O4 C51 C52 C53 -1.9(17) .
O11 C51 C52 C57 4.5(16) .
O4 C51 C52 C57 -176.8(11) .
C57 C52 C53 C54 -5(2) .
C51 C52 C53 C54 -179.7(13) .
C52 C53 C54 C55 1(2) .
C53 C54 C55 C56 3(3) .
C54 C55 C56 C57 -4(3) .
C55 C56 C57 C52 0(2) .
C53 C52 C57 C56 4(2) .
C51 C52 C57 C56 179.1(13) .
