#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:20:03 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/02/7040285.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_7040285
loop_
_publ_author_name
'Hardy, E. E.'
'Eddy, M. A.'
'Maynard, B. A.'
'Gorden, A. E. V.'
_publ_section_title
;
 Solid state π-π stacking and higher order dimensional crystal packing,
 reactivity, and electrochemical behaviour of salphenazine actinide and
 transition metal complexes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14243
_journal_page_last               14251
_journal_paper_doi               10.1039/c6dt02389d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C84 H96 Fe2 N8 O5, 1.5(C4 H8 O)'
_chemical_formula_sum            'C90 H108 Fe2 N8 O6.5'
_chemical_formula_weight         1529.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-04 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 128.2090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9491(3)
_cell_length_b                   41.3420(7)
_cell_length_c                   13.8422(2)
_cell_measurement_reflns_used    409
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.740
_cell_measurement_theta_min      2.37
_cell_volume                     8520.7(3)
_computing_cell_refinement       'SMART, SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Olex2.1 (Dolmanov, 2009)'
_computing_publication_material  'Bruker APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50373
_diffrn_reflns_theta_full        27.74
_diffrn_reflns_theta_max         27.74
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3268
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.104
_platon_squeeze_details
; 
  The unit cell contains 6 tetrahydrofuran molecules 
which have been treated as a diffuse contribution 
to the overall scattering without specific 
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         9764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0779P)²+1.8189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                7006
_reflns_number_total             9764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02389d2.cif
_cod_data_source_block           FeLI-O-FeLI
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040285--7040288.cif.
;
_cod_original_cell_volume        8520.7(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C90 H108 Fe2 N8 O6.50'
_cod_database_code               7040285
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 0.455695(17) 0.119169(6) 0.59627(3) 0.03432(11) Uani 1 1 d .
O1 O 0.33313(8) 0.13357(3) 0.49398(14) 0.0456(4) Uani 1 1 d .
O2 O 0.49458(9) 0.15310(3) 0.54572(15) 0.0461(4) Uani 1 1 d .
O3 O 0.5000 0.12602(5) 0.7500 0.0427(5) Uani 1 2 d S
N1 N 0.40300(10) 0.07194(4) 0.56377(15) 0.0334(4) Uani 1 1 d .
N2 N 0.55608(10) 0.09034(4) 0.61834(16) 0.0356(4) Uani 1 1 d .
N3 N 0.49780(12) -0.04058(4) 0.63521(16) 0.0452(4) Uani 1 1 d .
N4 N 0.67226(12) -0.01894(4) 0.72658(18) 0.0474(5) Uani 1 1 d .
C1 C 0.26737(12) 0.12313(5) 0.4922(2) 0.0408(5) Uani 1 1 d .
C2 C 0.19982(13) 0.14495(5) 0.4687(2) 0.0497(6) Uani 1 1 d .
C3 C 0.20708(15) 0.18118(6) 0.4546(3) 0.0729(9) Uani 1 1 d .
C4 C 0.20489(19) 0.18733(7) 0.3440(3) 0.0935(12) Uani 1 1 d .
H4A H 0.2082 0.2102 0.3348 0.140 Uiso 1 1 calc R
H4B H 0.1500 0.1789 0.2711 0.140 Uiso 1 1 calc R
H4C H 0.2551 0.1768 0.3565 0.140 Uiso 1 1 calc R
C5 C 0.29466(18) 0.19426(6) 0.5732(4) 0.0941(12) Uani 1 1 d .
H5A H 0.2995 0.2170 0.5644 0.141 Uiso 1 1 calc R
H5B H 0.3450 0.1832 0.5879 0.141 Uiso 1 1 calc R
H5C H 0.2940 0.1907 0.6412 0.141 Uiso 1 1 calc R
C6 C 0.1292(2) 0.20039(7) 0.4340(4) 0.1128(16) Uani 1 1 d .
H6A H 0.0731 0.1923 0.3624 0.169 Uiso 1 1 calc R
H6B H 0.1350 0.2228 0.4225 0.169 Uiso 1 1 calc R
H6C H 0.1309 0.1980 0.5044 0.169 Uiso 1 1 calc R
C7 C 0.13069(14) 0.13219(6) 0.4638(2) 0.0521(6) Uani 1 1 d .
H7 H 0.0871 0.1465 0.4494 0.063 Uiso 1 1 calc R
C8 C 0.12041(13) 0.09935(5) 0.4788(2) 0.0454(5) Uani 1 1 d .
C9 C 0.03864(16) 0.08849(6) 0.4691(3) 0.0587(6) Uani 1 1 d .
C10 C 0.0295(2) 0.05180(8) 0.4644(4) 0.1084(14) Uani 1 1 d .
H10A H -0.0257 0.0461 0.4492 0.163 Uiso 1 1 calc R
H10B H 0.0791 0.0428 0.5415 0.163 Uiso 1 1 calc R
H10C H 0.0294 0.0434 0.3996 0.163 Uiso 1 1 calc R
C11 C -0.04771(18) 0.10231(11) 0.3502(4) 0.1208(15) Uani 1 1 d .
H11A H -0.0541 0.0941 0.2803 0.181 Uiso 1 1 calc R
H11B H -0.0440 0.1255 0.3515 0.181 Uiso 1 1 calc R
H11C H -0.0987 0.0960 0.3450 0.181 Uiso 1 1 calc R
C12 C 0.0467(3) 0.10187(9) 0.5773(4) 0.0970(11) Uani 1 1 d .
H12A H 0.0975 0.0922 0.6519 0.146 Uiso 1 1 calc R
H12B H -0.0069 0.0970 0.5675 0.146 Uiso 1 1 calc R
H12C H 0.0546 0.1249 0.5810 0.146 Uiso 1 1 calc R
C13 C 0.18638(13) 0.07875(5) 0.5043(2) 0.0423(5) Uani 1 1 d .
H13 H 0.1824 0.0569 0.5164 0.051 Uiso 1 1 calc R
C14 C 0.26060(12) 0.08988(5) 0.51249(19) 0.0372(4) Uani 1 1 d .
C15 C 0.32664(12) 0.06648(5) 0.54249(18) 0.0355(4) Uani 1 1 d .
H15 H 0.3140 0.0451 0.5474 0.043 Uiso 1 1 calc R
C16 C 0.46401(12) 0.04636(5) 0.59665(17) 0.0319(4) Uani 1 1 d .
C17 C 0.44774(12) 0.01412(5) 0.59540(17) 0.0362(4) Uani 1 1 d .
H17 H 0.3910 0.0073 0.5667 0.043 Uiso 1 1 calc R
C18 C 0.51663(13) -0.00910(4) 0.63755(17) 0.0363(4) Uani 1 1 d .
C19 C 0.56668(16) -0.06120(5) 0.6787(2) 0.0477(6) Uani 1 1 d .
C20 C 0.55182(19) -0.09508(5) 0.6806(2) 0.0657(8) Uani 1 1 d .
H20 H 0.4965 -0.1027 0.6552 0.079 Uiso 1 1 calc R
C21 C 0.6216(2) -0.11625(6) 0.7212(3) 0.0711(9) Uani 1 1 d .
H21 H 0.6119 -0.1383 0.7205 0.085 Uiso 1 1 calc R
C22 C 0.7055(2) -0.10568(6) 0.7628(3) 0.0732(8) Uani 1 1 d .
H22 H 0.7510 -0.1206 0.7904 0.088 Uiso 1 1 calc R
C23 C 0.72179(19) -0.07373(6) 0.7637(2) 0.0621(7) Uani 1 1 d .
H23 H 0.7782 -0.0669 0.7908 0.074 Uiso 1 1 calc R
C24 C 0.65332(16) -0.05053(5) 0.7234(2) 0.0472(5) Uani 1 1 d .
C25 C 0.60391(13) 0.00178(5) 0.68329(18) 0.0367(4) Uani 1 1 d .
C26 C 0.61872(13) 0.03509(5) 0.68071(19) 0.0375(4) Uani 1 1 d .
H26 H 0.6755 0.0423 0.7107 0.045 Uiso 1 1 calc R
C27 C 0.55059(12) 0.05696(4) 0.63466(18) 0.0327(4) Uani 1 1 d .
C28 C 0.62034(13) 0.10126(5) 0.6184(2) 0.0396(5) Uani 1 1 d .
H28 H 0.6632 0.0864 0.6344 0.048 Uiso 1 1 calc R
C29 C 0.63181(13) 0.13381(5) 0.5963(2) 0.0393(5) Uani 1 1 d .
C30 C 0.70847(13) 0.14022(5) 0.6032(2) 0.0439(5) Uani 1 1 d .
H30 H 0.7486 0.1235 0.6243 0.053 Uiso 1 1 calc R
C31 C 0.72484(13) 0.17018(5) 0.5798(2) 0.0440(5) Uani 1 1 d .
C32 C 0.80579(14) 0.17814(6) 0.5844(2) 0.0505(6) Uani 1 1 d .
C33 C 0.86174(17) 0.14804(7) 0.6080(3) 0.0667(7) Uani 1 1 d .
H33A H 0.8246 0.1324 0.5444 0.100 Uiso 1 1 calc R
H33B H 0.8849 0.1389 0.6862 0.100 Uiso 1 1 calc R
H33C H 0.9108 0.1540 0.6081 0.100 Uiso 1 1 calc R
C34 C 0.77311(18) 0.19265(7) 0.4610(3) 0.0662(7) Uani 1 1 d .
H34A H 0.7438 0.2129 0.4485 0.099 Uiso 1 1 calc R
H34B H 0.7316 0.1780 0.3958 0.099 Uiso 1 1 calc R
H34C H 0.8235 0.1961 0.4617 0.099 Uiso 1 1 calc R
C35 C 0.86553(17) 0.20281(7) 0.6871(3) 0.0728(8) Uani 1 1 d .
H35A H 0.8869 0.1936 0.7647 0.109 Uiso 1 1 calc R
H35B H 0.8314 0.2220 0.6718 0.109 Uiso 1 1 calc R
H35C H 0.9157 0.2083 0.6893 0.109 Uiso 1 1 calc R
C36 C 0.66299(14) 0.19478(5) 0.5509(2) 0.0473(5) Uani 1 1 d .
H36 H 0.6747 0.2155 0.5377 0.057 Uiso 1 1 calc R
C37 C 0.58658(13) 0.19047(5) 0.5407(2) 0.0454(5) Uani 1 1 d .
C38 C 0.52141(15) 0.21856(5) 0.5089(3) 0.0583(7) Uani 1 1 d .
C39 C 0.42894(16) 0.21153(6) 0.3861(3) 0.0741(9) Uani 1 1 d .
H39A H 0.4355 0.2078 0.3235 0.111 Uiso 1 1 calc R
H39B H 0.3900 0.2297 0.3635 0.111 Uiso 1 1 calc R
H39C H 0.4036 0.1927 0.3945 0.111 Uiso 1 1 calc R
C40 C 0.5142(2) 0.22311(6) 0.6123(3) 0.0760(9) Uani 1 1 d .
H40A H 0.4715 0.2399 0.5901 0.114 Uiso 1 1 calc R
H40B H 0.5719 0.2290 0.6867 0.114 Uiso 1 1 calc R
H40C H 0.4948 0.2032 0.6251 0.114 Uiso 1 1 calc R
C41 C 0.55493(18) 0.25060(6) 0.4949(3) 0.0845(10) Uani 1 1 d .
H41A H 0.6128 0.2556 0.5705 0.127 Uiso 1 1 calc R
H41B H 0.5133 0.2675 0.4755 0.127 Uiso 1 1 calc R
H41C H 0.5596 0.2487 0.4300 0.127 Uiso 1 1 calc R
C42 C 0.56863(13) 0.15870(5) 0.5613(2) 0.0400(5) 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 0.0033 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'
Fe Fe 0.3463 0.8444 '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'
N N 0.0061 0.0033 '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_3
O3 Fe1 O2 108.74(7) .
O3 Fe1 O1 107.24(6) .
O2 Fe1 O1 93.85(6) .
O3 Fe1 N2 101.73(6) .
O2 Fe1 N2 87.14(6) .
O1 Fe1 N2 148.95(7) .
O3 Fe1 N1 102.43(7) .
O2 Fe1 N1 147.27(7) .
O1 Fe1 N1 86.13(6) .
N2 Fe1 N1 76.86(6) .
C1 O1 Fe1 128.11(13) .
C42 O2 Fe1 133.73(12) .
Fe1 O3 Fe1 161.50(12) 2_656
C15 N1 C16 120.87(16) .
C15 N1 Fe1 121.35(13) .
C16 N1 Fe1 115.92(12) .
C28 N2 C27 120.09(15) .
C28 N2 Fe1 124.57(13) .
C27 N2 Fe1 115.34(11) .
C18 N3 C19 115.59(19) .
C25 N4 C24 116.03(19) .
O1 C1 C14 121.13(17) .
O1 C1 C2 120.40(18) .
C14 C1 C2 118.47(18) .
C7 C2 C1 117.5(2) .
C7 C2 C3 121.91(19) .
C1 C2 C3 120.60(19) .
C4 C3 C2 110.0(2) .
C4 C3 C5 110.7(3) .
C2 C3 C5 109.3(2) .
C4 C3 C6 107.5(3) .
C2 C3 C6 112.2(2) .
C5 C3 C6 107.1(3) .
C3 C4 H4A 109.5 .
C3 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C3 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C3 C5 H5A 109.5 .
C3 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C3 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C3 C6 H6A 109.5 .
C3 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C3 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C2 C7 C8 125.36(19) .
C2 C7 H7 117.3 .
C8 C7 H7 117.3 .
C13 C8 C7 116.85(18) .
C13 C8 C9 123.5(2) .
C7 C8 C9 119.60(19) .
C12 C9 C10 110.2(3) .
C12 C9 C8 109.1(2) .
C10 C9 C8 112.1(2) .
C12 C9 C11 108.1(3) .
C10 C9 C11 107.8(3) .
C8 C9 C11 109.4(2) .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C9 C11 H11A 109.5 .
C9 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C9 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C9 C12 H12A 109.5 .
C9 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C9 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C8 C13 C14 121.5(2) .
C8 C13 H13 119.2 .
C14 C13 H13 119.2 .
C13 C14 C1 120.25(18) .
C13 C14 C15 116.90(18) .
C1 C14 C15 122.85(17) .
N1 C15 C14 126.82(18) .
N1 C15 H15 116.6 .
C14 C15 H15 116.6 .
C17 C16 N1 126.23(17) .
C17 C16 C27 119.77(16) .
N1 C16 C27 114.00(16) .
C16 C17 C18 120.72(18) .
C16 C17 H17 119.6 .
C18 C17 H17 119.6 .
N3 C18 C17 118.74(19) .
N3 C18 C25 122.16(17) .
C17 C18 C25 119.08(17) .
N3 C19 C24 122.4(2) .
N3 C19 C20 118.6(2) .
C24 C19 C20 118.9(2) .
C21 C20 C19 118.5(3) .
C21 C20 H20 120.8 .
C19 C20 H20 120.8 .
C20 C21 C22 122.2(2) .
C20 C21 H21 118.9 .
C22 C21 H21 118.9 .
C23 C22 C21 120.6(2) .
C23 C22 H22 119.7 .
C21 C22 H22 119.7 .
C22 C23 C24 120.5(3) .
C22 C23 H23 119.8 .
C24 C23 H23 119.8 .
N4 C24 C19 121.88(18) .
N4 C24 C23 118.8(2) .
C19 C24 C23 119.3(2) .
N4 C25 C26 118.76(18) .
N4 C25 C18 121.89(18) .
C26 C25 C18 119.34(16) .
C27 C26 C25 120.80(18) .
C27 C26 H26 119.6 .
C25 C26 H26 119.6 .
C26 C27 N2 125.35(17) .
C26 C27 C16 120.00(17) .
N2 C27 C16 114.64(15) .
N2 C28 C29 126.53(17) .
N2 C28 H28 116.7 .
C29 C28 H28 116.7 .
C42 C29 C30 120.01(18) .
C42 C29 C28 123.34(17) .
C30 C29 C28 116.54(18) .
C31 C30 C29 121.80(19) .
C31 C30 H30 119.1 .
C29 C30 H30 119.1 .
C30 C31 C36 116.80(18) .
C30 C31 C32 123.7(2) .
C36 C31 C32 119.50(19) .
C31 C32 C34 109.47(19) .
C31 C32 C33 112.17(19) .
C34 C32 C33 107.7(2) .
C31 C32 C35 109.1(2) .
C34 C32 C35 109.3(2) .
C33 C32 C35 109.0(2) .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C32 C34 H34A 109.5 .
C32 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C32 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C32 C35 H35A 109.5 .
C32 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C32 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C37 C36 C31 124.95(19) .
C37 C36 H36 117.5 .
C31 C36 H36 117.5 .
C36 C37 C42 117.61(19) .
C36 C37 C38 122.40(19) .
C42 C37 C38 119.99(18) .
C40 C38 C41 107.2(2) .
C40 C38 C39 111.0(2) .
C41 C38 C39 107.6(2) .
C40 C38 C37 110.1(2) .
C41 C38 C37 111.36(19) .
C39 C38 C37 109.6(2) .
C38 C39 H39A 109.5 .
C38 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C38 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C38 C40 H40A 109.5 .
C38 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C38 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C38 C41 H41A 109.5 .
C38 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C38 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
O2 C42 C29 121.58(17) .
O2 C42 C37 119.70(17) .
C29 C42 C37 118.70(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O3 1.7616(4) .
Fe1 O2 1.9074(13) .
Fe1 O1 1.9196(13) .
Fe1 N2 2.1007(15) .
Fe1 N1 2.1107(15) .
O1 C1 1.304(2) .
O2 C42 1.302(2) .
O3 Fe1 1.7616(4) 2_656
N1 C15 1.305(2) .
N1 C16 1.418(2) .
N2 C28 1.299(2) .
N2 C27 1.412(2) .
N3 C18 1.344(2) .
N3 C19 1.349(3) .
N4 C25 1.345(2) .
N4 C24 1.348(3) .
C1 C14 1.424(3) .
C1 C2 1.430(3) .
C2 C7 1.374(3) .
C2 C3 1.528(3) .
C3 C4 1.527(5) .
C3 C5 1.540(4) .
C3 C6 1.540(3) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.405(3) .
C7 H7 0.9300 .
C8 C13 1.367(3) .
C8 C9 1.537(3) .
C9 C12 1.513(4) .
C9 C10 1.523(4) .
C9 C11 1.543(4) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.416(3) .
C13 H13 0.9300 .
C14 C15 1.425(3) .
C15 H15 0.9300 .
C16 C17 1.366(3) .
C16 C27 1.447(3) .
C17 C18 1.422(3) .
C17 H17 0.9300 .
C18 C25 1.430(3) .
C19 C24 1.420(3) .
C19 C20 1.432(3) .
C20 C21 1.383(4) .
C20 H20 0.9300 .
C21 C22 1.384(4) .
C21 H21 0.9300 .
C22 C23 1.355(4) .
C22 H22 0.9300 .
C23 C24 1.421(3) .
C23 H23 0.9300 .
C25 C26 1.410(3) .
C26 C27 1.369(3) .
C26 H26 0.9300 .
C28 C29 1.426(3) .
C28 H28 0.9300 .
C29 C42 1.418(3) .
C29 C30 1.420(3) .
C30 C31 1.364(3) .
C30 H30 0.9300 .
C31 C36 1.410(3) .
C31 C32 1.531(3) .
C32 C34 1.533(4) .
C32 C33 1.533(3) .
C32 C35 1.534(3) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.377(3) .
C36 H36 0.9300 .
C37 C42 1.429(3) .
C37 C38 1.547(3) .
C38 C40 1.531(4) .
C38 C41 1.532(3) .
C38 C39 1.536(4) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
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_4
O3 Fe1 O1 C1 -60.43(19) .
O2 Fe1 O1 C1 -171.41(18) .
N2 Fe1 O1 C1 97.7(2) .
N1 Fe1 O1 C1 41.40(18) .
O3 Fe1 O2 C42 80.7(2) .
O1 Fe1 O2 C42 -169.6(2) .
N2 Fe1 O2 C42 -20.7(2) .
N1 Fe1 O2 C42 -80.8(2) .
O2 Fe1 O3 Fe1 -147.37(4) 2_656
O1 Fe1 O3 Fe1 112.30(5) 2_656
N2 Fe1 O3 Fe1 -56.41(5) 2_656
N1 Fe1 O3 Fe1 22.52(4) 2_656
O3 Fe1 N1 C15 77.67(16) .
O2 Fe1 N1 C15 -120.24(16) .
O1 Fe1 N1 C15 -29.14(16) .
N2 Fe1 N1 C15 177.01(17) .
O3 Fe1 N1 C16 -86.95(13) .
O2 Fe1 N1 C16 75.14(17) .
O1 Fe1 N1 C16 166.24(14) .
N2 Fe1 N1 C16 12.40(13) .
O3 Fe1 N2 C28 -95.87(18) .
O2 Fe1 N2 C28 12.69(17) .
O1 Fe1 N2 C28 105.40(19) .
N1 Fe1 N2 C28 163.92(18) .
O3 Fe1 N2 C27 83.77(15) .
O2 Fe1 N2 C27 -167.67(14) .
O1 Fe1 N2 C27 -74.96(18) .
N1 Fe1 N2 C27 -16.44(13) .
Fe1 O1 C1 C14 -35.5(3) .
Fe1 O1 C1 C2 144.97(17) .
O1 C1 C2 C7 177.8(2) .
C14 C1 C2 C7 -1.8(3) .
O1 C1 C2 C3 -4.4(4) .
C14 C1 C2 C3 176.0(2) .
C7 C2 C3 C4 -120.0(3) .
C1 C2 C3 C4 62.3(3) .
C7 C2 C3 C5 118.2(3) .
C1 C2 C3 C5 -59.5(4) .
C7 C2 C3 C6 -0.4(4) .
C1 C2 C3 C6 -178.1(3) .
C1 C2 C7 C8 -0.6(4) .
C3 C2 C7 C8 -178.4(3) .
C2 C7 C8 C13 2.2(4) .
C2 C7 C8 C9 -179.1(2) .
C13 C8 C9 C12 110.5(3) .
C7 C8 C9 C12 -68.1(3) .
C13 C8 C9 C10 -11.8(4) .
C7 C8 C9 C10 169.6(3) .
C13 C8 C9 C11 -131.4(3) .
C7 C8 C9 C11 50.0(3) .
C7 C8 C13 C14 -1.3(3) .
C9 C8 C13 C14 -179.9(2) .
C8 C13 C14 C1 -1.0(3) .
C8 C13 C14 C15 178.5(2) .
O1 C1 C14 C13 -176.9(2) .
C2 C1 C14 C13 2.6(3) .
O1 C1 C14 C15 3.6(3) .
C2 C1 C14 C15 -176.9(2) .
C16 N1 C15 C14 177.96(19) .
Fe1 N1 C15 C14 14.1(3) .
C13 C14 C15 N1 -174.4(2) .
C1 C14 C15 N1 5.1(4) .
C15 N1 C16 C17 8.5(3) .
Fe1 N1 C16 C17 173.15(16) .
C15 N1 C16 C27 -171.34(17) .
Fe1 N1 C16 C27 -6.6(2) .
N1 C16 C17 C18 -176.27(18) .
C27 C16 C17 C18 3.5(3) .
C19 N3 C18 C17 -178.76(19) .
C19 N3 C18 C25 -0.1(3) .
C16 C17 C18 N3 179.71(18) .
C16 C17 C18 C25 1.0(3) .
C18 N3 C19 C24 -0.4(3) .
C18 N3 C19 C20 179.1(2) .
N3 C19 C20 C21 177.7(2) .
C24 C19 C20 C21 -2.7(4) .
C19 C20 C21 C22 1.8(4) .
C20 C21 C22 C23 -0.8(5) .
C21 C22 C23 C24 0.8(4) .
C25 N4 C24 C19 -1.0(3) .
C25 N4 C24 C23 177.8(2) .
N3 C19 C24 N4 1.0(4) .
C20 C19 C24 N4 -178.6(2) .
N3 C19 C24 C23 -177.7(2) .
C20 C19 C24 C23 2.7(3) .
C22 C23 C24 N4 179.4(2) .
C22 C23 C24 C19 -1.8(4) .
C24 N4 C25 C26 -178.12(19) .
C24 N4 C25 C18 0.5(3) .
N3 C18 C25 N4 0.0(3) .
C17 C18 C25 N4 178.73(19) .
N3 C18 C25 C26 178.62(18) .
C17 C18 C25 C26 -2.7(3) .
N4 C25 C26 C27 178.38(19) .
C18 C25 C26 C27 -0.2(3) .
C25 C26 C27 N2 -174.42(18) .
C25 C26 C27 C16 4.8(3) .
C28 N2 C27 C26 17.0(3) .
Fe1 N2 C27 C26 -162.62(17) .
C28 N2 C27 C16 -162.19(18) .
Fe1 N2 C27 C16 18.2(2) .
C17 C16 C27 C26 -6.5(3) .
N1 C16 C27 C26 173.34(18) .
C17 C16 C27 N2 172.80(17) .
N1 C16 C27 N2 -7.4(2) .
C27 N2 C28 C29 176.3(2) .
Fe1 N2 C28 C29 -4.1(3) .
N2 C28 C29 C42 -5.0(4) .
N2 C28 C29 C30 178.9(2) .
C42 C29 C30 C31 1.6(3) .
C28 C29 C30 C31 177.8(2) .
C29 C30 C31 C36 1.4(3) .
C29 C30 C31 C32 -179.2(2) .
C30 C31 C32 C34 124.2(2) .
C36 C31 C32 C34 -56.4(3) .
C30 C31 C32 C33 4.6(3) .
C36 C31 C32 C33 -175.9(2) .
C30 C31 C32 C35 -116.2(3) .
C36 C31 C32 C35 63.2(3) .
C30 C31 C36 C37 -2.3(4) .
C32 C31 C36 C37 178.2(2) .
C31 C36 C37 C42 0.2(4) .
C31 C36 C37 C38 179.9(2) .
C36 C37 C38 C40 -120.4(2) .
C42 C37 C38 C40 59.3(3) .
C36 C37 C38 C41 -1.6(4) .
C42 C37 C38 C41 178.1(2) .
C36 C37 C38 C39 117.3(3) .
C42 C37 C38 C39 -63.0(3) .
Fe1 O2 C42 C29 18.2(3) .
Fe1 O2 C42 C37 -163.02(16) .
C30 C29 C42 O2 175.1(2) .
C28 C29 C42 O2 -0.8(3) .
C30 C29 C42 C37 -3.7(3) .
C28 C29 C42 C37 -179.6(2) .
C36 C37 C42 O2 -176.0(2) .
C38 C37 C42 O2 4.3(3) .
C36 C37 C42 C29 2.8(3) .
C38 C37 C42 C29 -176.9(2) .
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 0.000 0.000 -0.114 599 128 ' '
2 0.500 0.500 0.169 599 128 ' '
3 0.038 0.175 0.036 11 0 ' '
4 0.538 0.675 0.036 11 0 ' '
5 0.500 0.165 0.250 21 1 ' '
6 1.000 0.665 0.250 21 1 ' '
7 0.739 0.264 0.210 10 1 ' '
8 0.239 0.764 0.210 10 1 ' '
9 0.260 0.264 0.290 10 1 ' '
10 0.760 0.764 0.290 10 1 ' '
11 0.962 0.175 0.464 11 0 ' '
12 0.462 0.675 0.464 11 0 ' '
13 0.538 0.325 0.536 11 0 ' '
14 0.038 0.825 0.536 11 0 ' '
15 1.000 0.335 0.750 21 1 ' '
16 0.500 0.835 0.750 21 1 ' '
17 0.239 0.236 0.710 10 1 ' '
18 0.739 0.736 0.710 10 1 ' '
19 0.760 0.236 0.790 10 1 ' '
20 0.260 0.736 0.790 10 1 ' '
21 0.462 0.325 0.964 11 0 ' '
22 0.962 0.825 0.964 11 0 ' '
