#------------------------------------------------------------------------------
#$Date: 2024-11-09 14:07:10 +0200 (Sat, 09 Nov 2024) $
#$Revision: 295862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703649.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_7703649
loop_
_publ_author_name
'Shiga, Takuya'
'Kumamaru, Rina'
'Newton, Graham N.'
'Oshio, Hiroki'
_publ_section_title
;
 Heteroleptic iron(ii) complexes with naphthoquinone-type ligands.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1485
_journal_page_last               1491
_journal_paper_doi               10.1039/c9dt03946e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C32 H16 Fe N6 O6'
_chemical_formula_sum            'C32 H16 Fe N6 O6'
_chemical_formula_weight         636.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-30 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                95.12(2)
_cell_angle_beta                 91.640(19)
_cell_angle_gamma                107.52(5)
_cell_formula_units_Z            4
_cell_length_a                   10.55(2)
_cell_length_b                   13.14(3)
_cell_length_c                   28.26(7)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.28
_cell_volume                     3715(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.1378
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21449
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.449
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
;
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.413
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         16347
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      1.399
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.1197
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2882
_refine_ls_wR_factor_ref         0.3019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8910
_reflns_number_total             16347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03946e2.cif
_cod_data_source_block           Comp5
_cod_depositor_comments
;

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H32 Fe2 N12 O12'
_cod_original_formula_weight         1272.71
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3715(15)
_cod_database_code               7703649
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.76215(9) 0.24176(7) 0.49039(3) 0.0175(2) Uani 1 1 d . . . . .
O9 O 0.7576(5) 0.2778(4) 0.35846(17) 0.0301(5) Uani 1 1 d . U . . .
O10 O 0.8944(5) 0.7118(4) 0.39375(17) 0.0322(5) Uani 1 1 d . U . . .
O8 O 0.5456(4) -0.1486(3) 0.63516(16) 0.0251(5) Uani 1 1 d . U . . .
O7 O 0.9619(4) 0.0710(3) 0.53969(16) 0.0234(5) Uani 1 1 d . U . . .
O12 O 0.7166(4) 0.1410(3) 0.42579(15) 0.0228(10) Uani 1 1 d . . . . .
O11 O 0.9592(4) 0.2374(3) 0.49118(15) 0.0219(10) Uani 1 1 d . . . . .
N10 N 0.8046(6) 0.3647(4) 0.5518(2) 0.0289(4) Uani 1 1 d . U . . .
N11 N 0.8000(6) 0.3891(5) 0.4579(2) 0.0295(4) Uani 1 1 d . U . . .
N12 N 0.8613(6) 0.5731(4) 0.4712(2) 0.0297(4) Uani 1 1 d . U . . .
N7 N 0.5505(5) 0.2239(3) 0.49943(16) 0.0093(10) Uani 1 1 d . . . . .
N8 N 0.6978(5) 0.1112(4) 0.53527(19) 0.0228(4) Uani 1 1 d . U . . .
N9 N 0.5237(5) 0.0144(4) 0.57407(19) 0.0226(5) Uani 1 1 d . U . . .
C49 C 0.8038(7) 0.3487(6) 0.5972(2) 0.0291(4) Uani 1 1 d . U . . .
H49 H 0.784342 0.277091 0.605185 0.035 Uiso 1 1 calc R U . . .
C50 C 0.8291(7) 0.4283(5) 0.6329(3) 0.0292(5) Uani 1 1 d . U . . .
H50 H 0.823950 0.412419 0.665058 0.035 Uiso 1 1 calc R U . . .
C51 C 0.8637(7) 0.5371(6) 0.6219(3) 0.0292(5) Uani 1 1 d . U . . .
H51 H 0.882509 0.595589 0.646033 0.035 Uiso 1 1 calc R U . . .
C52 C 0.8683(7) 0.5525(6) 0.5742(2) 0.0291(4) Uani 1 1 d . U . . .
H52 H 0.893048 0.623102 0.564816 0.035 Uiso 1 1 calc R U . . .
C53 C 0.8373(7) 0.4664(6) 0.5405(3) 0.0290(4) Uani 1 1 d . U . . .
C54 C 0.8358(7) 0.4799(6) 0.4905(3) 0.0293(4) Uani 1 1 d . U . . .
C55 C 0.8082(7) 0.4316(6) 0.4154(3) 0.0299(4) Uani 1 1 d . U . . .
C56 C 0.8436(7) 0.5416(6) 0.4240(3) 0.0302(4) Uani 1 1 d . U . . .
C57 C 0.8621(7) 0.6122(6) 0.3849(3) 0.0311(4) Uani 1 1 d . U . . .
C58 C 0.8387(7) 0.5587(6) 0.3371(3) 0.0317(4) Uani 1 1 d . U . . .
C59 C 0.8565(7) 0.6200(6) 0.2993(3) 0.0328(4) Uani 1 1 d . U . . .
H59 H 0.873407 0.695311 0.305354 0.039 Uiso 1 1 calc R U . . .
C60 C 0.8504(8) 0.5751(6) 0.2531(3) 0.0337(5) Uani 1 1 d . U . . .
H60 H 0.871927 0.619666 0.227960 0.040 Uiso 1 1 calc R U . . .
C61 C 0.8105(8) 0.4583(6) 0.2429(3) 0.0341(5) Uani 1 1 d . U . . .
H61 H 0.800833 0.424808 0.211244 0.041 Uiso 1 1 calc R U . . .
C63 C 0.8063(7) 0.4463(6) 0.3275(3) 0.0311(4) Uani 1 1 d . U . . .
C64 C 0.7880(7) 0.3760(6) 0.3673(3) 0.0304(4) Uani 1 1 d . U . . .
C33 C 0.4790(6) 0.2838(5) 0.4786(2) 0.0245(15) Uani 1 1 d . . . . .
H33 H 0.522235 0.336045 0.458339 0.029 Uiso 1 1 calc R U . . .
C34 C 0.3479(7) 0.2685(5) 0.4868(3) 0.0266(16) Uani 1 1 d . . . . .
H34 H 0.301157 0.310698 0.472737 0.032 Uiso 1 1 calc R U . . .
C35 C 0.2828(7) 0.1913(5) 0.5158(3) 0.0297(16) Uani 1 1 d . . . . .
H35 H 0.192369 0.181472 0.522394 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3527(7) 0.1291(5) 0.5348(2) 0.0271(15) Uani 1 1 d . . . . .
H36 H 0.310520 0.074260 0.553949 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4860(6) 0.1488(5) 0.5251(2) 0.0182(13) Uani 1 1 d . . . . .
C38 C 0.5686(6) 0.0904(5) 0.5445(2) 0.0226(5) Uani 1 1 d . U . . .
C39 C 0.7407(7) 0.0434(5) 0.5610(2) 0.0230(4) Uani 1 1 d . U . . .
C41 C 0.6428(7) -0.0950(5) 0.6151(2) 0.0241(4) Uani 1 1 d . U . . .
C42 C 0.7784(7) -0.1060(5) 0.6224(2) 0.0240(4) Uani 1 1 d . U . . .
C43 C 0.7979(7) -0.1712(5) 0.6552(2) 0.0242(4) Uani 1 1 d . U . . .
H43 H 0.725280 -0.208855 0.672320 0.029 Uiso 1 1 calc R U . . .
C44 C 0.9232(7) -0.1829(5) 0.6636(2) 0.0242(4) Uani 1 1 d . U . . .
H44 H 0.936938 -0.225996 0.687331 0.029 Uiso 1 1 calc R U . . .
C45 C 1.0272(7) -0.1313(5) 0.6374(2) 0.0241(4) Uani 1 1 d . U . . .
H45 H 1.112105 -0.140944 0.642363 0.029 Uiso 1 1 calc R U . . .
C46 C 1.0090(7) -0.0657(5) 0.6038(2) 0.0239(4) Uani 1 1 d . U . . .
H46 H 1.080032 -0.032439 0.585008 0.029 Uiso 1 1 calc R U . . .
C47 C 0.8821(7) -0.0484(5) 0.5977(2) 0.0237(4) Uani 1 1 d . U . . .
C48 C 0.8688(7) 0.0266(5) 0.5643(2) 0.0233(4) Uani 1 1 d . U . . .
C40 C 0.6343(6) -0.0158(5) 0.5853(2) 0.0172(13) Uani 1 1 d . . . . .
C62 C 0.7873(10) 0.3985(8) 0.2818(3) 0.054(2) Uani 1 1 d . . . . .
H62 H 0.757589 0.322386 0.276470 0.064 Uiso 1 1 calc R U . . .
Fe1 Fe 0.73602(9) 0.25481(7) 0.99011(3) 0.0222(3) Uani 1 1 d . . . . .
O6 O 0.7623(4) 0.3224(4) 0.92407(16) 0.0259(10) Uani 1 1 d . . . . .
O5 O 0.5401(5) 0.2594(4) 0.98953(17) 0.0281(11) Uani 1 1 d . . . . .
O3 O 0.6885(5) 0.1457(4) 0.85968(16) 0.0317(12) Uani 1 1 d . . . . .
O4 O 0.5687(6) -0.2649(4) 0.9018(2) 0.0484(15) Uani 1 1 d . . . . .
O1 O 0.5523(5) 0.4491(3) 1.03874(18) 0.0303(11) Uani 1 1 d . . . . .
O2 O 0.9923(5) 0.6991(5) 1.1416(2) 0.0594(18) Uani 1 1 d . . . . .
N1 N 0.9488(5) 0.2756(4) 0.99947(17) 0.0131(10) Uani 1 1 d . . . . .
N3 N 1.0001(5) 0.5167(4) 1.07548(19) 0.0248(12) Uani 1 1 d . . . . .
N2 N 0.8155(5) 0.4059(4) 1.03483(19) 0.0196(11) Uani 1 1 d . . . . .
N4 N 0.7153(5) 0.1652(4) 1.05332(19) 0.0226(12) Uani 1 1 d . . . . .
N5 N 0.6868(5) 0.0903(4) 0.96047(18) 0.0202(12) Uani 1 1 d . . . . .
N6 N 0.6308(6) -0.0846(5) 0.9759(2) 0.0331(15) Uani 1 1 d . . . . .
C1 C 1.0122(8) 0.2079(6) 0.9775(3) 0.0334(17) Uani 1 1 d . . . . .
H1 H 0.962102 0.147944 0.956379 0.040 Uiso 1 1 calc R U . . .
C2 C 1.1472(7) 0.2259(6) 0.9856(3) 0.0372(19) Uani 1 1 d . . . . .
H2 H 1.188061 0.176215 0.971577 0.045 Uiso 1 1 calc R U . . .
C3 C 1.2229(7) 0.3155(6) 1.0140(2) 0.0286(16) Uani 1 1 d . . . . .
H3 H 1.316026 0.328614 1.019499 0.034 Uiso 1 1 calc R U . . .
C4 C 1.1593(7) 0.3876(6) 1.0347(3) 0.0296(16) Uani 1 1 d . . . . .
H4 H 1.207322 0.450196 1.054673 0.036 Uiso 1 1 calc R U . . .
C5 C 1.0237(7) 0.3627(6) 1.0244(2) 0.0246(15) Uani 1 1 d . . . . .
C6 C 0.9468(6) 0.4316(5) 1.0449(2) 0.0196(13) Uani 1 1 d . . . . .
C7 C 0.7787(6) 0.4816(5) 1.0615(2) 0.0200(14) Uani 1 1 d . . . . .
C8 C 0.8904(6) 0.5504(6) 1.0870(2) 0.0234(15) Uani 1 1 d . . . . .
C9 C 0.8913(7) 0.6409(5) 1.1189(2) 0.0270(16) Uani 1 1 d . . . . .
C10 C 0.7596(6) 0.6587(5) 1.1242(2) 0.0212(14) Uani 1 1 d . . . . .
C11 C 0.7529(8) 0.7426(6) 1.1561(3) 0.0326(17) Uani 1 1 d . . . . .
H11 H 0.830369 0.787680 1.173845 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6302(8) 0.7594(6) 1.1616(3) 0.0376(19) Uani 1 1 d . . . . .
H12 H 0.622723 0.813756 1.184915 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5201(9) 0.6993(6) 1.1343(3) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.438224 0.714995 1.136700 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5292(8) 0.6150(6) 1.1029(3) 0.0359(18) Uani 1 1 d . . . . .
H14 H 0.452477 0.570840 1.084400 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6486(7) 0.5955(5) 1.0985(2) 0.0248(15) Uani 1 1 d . . . . .
C16 C 0.6512(6) 0.5015(5) 1.0636(2) 0.0235(14) Uani 1 1 d . . . . .
C17 C 0.7349(7) 0.2032(6) 1.0987(3) 0.0346(18) Uani 1 1 d . . . . .
H17 H 0.756215 0.278648 1.105781 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7273(8) 0.1435(7) 1.1362(3) 0.0374(19) Uani 1 1 d . . . . .
H18 H 0.742737 0.175840 1.168086 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6963(8) 0.0349(7) 1.1256(3) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.691775 -0.010235 1.150331 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6719(8) -0.0082(6) 1.0793(3) 0.0353(18) Uani 1 1 d . . . . .
H20 H 0.646607 -0.083707 1.071501 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6843(6) 0.0581(5) 1.0446(2) 0.0253(15) Uani 1 1 d . . . . .
C22 C 0.6641(7) 0.0198(5) 0.9940(2) 0.0228(14) Uani 1 1 d . . . . .
C23 C 0.6598(6) 0.0247(5) 0.9180(2) 0.0206(14) Uani 1 1 d . . . . .
C24 C 0.6267(7) -0.0812(5) 0.9286(2) 0.0254(15) Uani 1 1 d . . . . .
C25 C 0.5936(8) -0.1729(6) 0.8917(3) 0.0362(19) Uani 1 1 d . . . . .
C26 C 0.5915(8) -0.1429(6) 0.8421(3) 0.0352(18) Uani 1 1 d . . . . .
C31 C 0.6195(7) -0.0359(6) 0.8323(2) 0.0320(17) Uani 1 1 d . . . . .
C32 C 0.6593(7) 0.0532(6) 0.8703(2) 0.0266(15) Uani 1 1 d . . . . .
C30 C 0.6145(9) -0.0161(8) 0.7850(3) 0.053(2) Uani 1 1 d . . . . .
H30 H 0.634381 0.055665 0.777251 0.064 Uiso 1 1 calc R U . . .
C27 C 0.5553(8) -0.2257(8) 0.8066(3) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.534009 -0.297557 0.814430 0.060 Uiso 1 1 calc R U . . .
C28 C 0.5495(10) -0.2060(8) 0.7599(4) 0.062(3) Uani 1 1 d . . . . .
H28 H 0.524410 -0.263859 0.735431 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5806(12) -0.1007(10) 0.7486(3) 0.072(3) Uani 1 1 d . . . . .
H29 H 0.578714 -0.086324 0.716235 0.087 Uiso 1 1 calc R U . . .
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'
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'
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
O11 Fe2 O12 90.51(17) . . ?
O11 Fe2 N11 95.9(2) . . ?
O12 Fe2 N11 95.4(3) . . ?
O11 Fe2 N8 93.6(2) . . ?
O12 Fe2 N8 94.8(3) . . ?
N11 Fe2 N8 166.0(2) . . ?
O11 Fe2 N7 169.12(17) . . ?
O12 Fe2 N7 91.60(18) . . ?
N11 Fe2 N7 94.6(2) . . ?
N8 Fe2 N7 75.58(19) . . ?
O11 Fe2 N10 92.8(2) . . ?
O12 Fe2 N10 171.77(18) . . ?
N11 Fe2 N10 76.8(3) . . ?
N8 Fe2 N10 92.5(3) . . ?
N7 Fe2 N10 86.6(2) . . ?
C49 N10 C53 118.4(6) . . ?
C49 N10 Fe2 127.0(5) . . ?
C53 N10 Fe2 114.6(5) . . ?
C55 N11 C54 102.4(6) . . ?
C55 N11 Fe2 144.0(5) . . ?
C54 N11 Fe2 113.5(4) . . ?
C54 N12 C56 102.9(6) . . ?
C37 N7 C33 117.8(5) . . ?
C37 N7 Fe2 117.1(4) . . ?
C33 N7 Fe2 125.0(4) . . ?
C38 N8 C39 104.1(5) . . ?
C38 N8 Fe2 111.9(4) . . ?
C39 N8 Fe2 143.9(5) . . ?
C38 N9 C40 103.6(5) . . ?
N10 C49 C50 123.5(7) . . ?
N10 C49 H49 118.2 . . ?
C50 C49 H49 118.2 . . ?
C49 C50 C51 119.3(7) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 116.3(7) . . ?
C52 C51 H51 121.9 . . ?
C50 C51 H51 121.9 . . ?
C53 C52 C51 120.2(7) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
N10 C53 C52 122.3(7) . . ?
N10 C53 C54 116.4(6) . . ?
C52 C53 C54 121.3(6) . . ?
N12 C54 N11 114.9(6) . . ?
N12 C54 C53 126.5(7) . . ?
N11 C54 C53 118.6(6) . . ?
N11 C55 C56 108.8(6) . . ?
N11 C55 C64 128.6(6) . . ?
C56 C55 C64 122.6(6) . . ?
N12 C56 C55 111.0(6) . . ?
N12 C56 C57 126.8(6) . . ?
C55 C56 C57 122.2(7) . . ?
O10 C57 C58 123.1(6) . . ?
O10 C57 C56 120.7(7) . . ?
C58 C57 C56 116.1(6) . . ?
C59 C58 C63 118.6(7) . . ?
C59 C58 C57 118.8(7) . . ?
C63 C58 C57 122.5(6) . . ?
C60 C59 C58 121.8(7) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C59 C60 C61 119.6(7) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C62 C61 C60 116.9(7) . . ?
C62 C61 H61 121.6 . . ?
C60 C61 H61 121.6 . . ?
C62 C63 C58 121.0(7) . . ?
C62 C63 C64 118.2(7) . . ?
C58 C63 C64 120.8(7) . . ?
O9 C64 C55 124.1(6) . . ?
O9 C64 C63 120.2(7) . . ?
C55 C64 C63 115.7(6) . . ?
C34 C33 N7 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
N7 C33 H33 119.5 . . ?
C33 C34 C35 120.2(6) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 118.6(6) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 118.5(6) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
N7 C37 C36 123.9(5) . . ?
N7 C37 C38 113.5(5) . . ?
C36 C37 C38 122.6(6) . . ?
N9 C38 N8 115.2(5) . . ?
N9 C38 C37 122.9(6) . . ?
N8 C38 C37 121.9(6) . . ?
N8 C39 C40 108.6(6) . . ?
N8 C39 C48 129.9(6) . . ?
C40 C39 C48 121.4(6) . . ?
O8 C41 C40 122.5(6) . . ?
O8 C41 C42 122.3(6) . . ?
C40 C41 C42 115.2(6) . . ?
C43 C42 C47 121.2(6) . . ?
C43 C42 C41 118.5(6) . . ?
C47 C42 C41 120.3(6) . . ?
C42 C43 C44 120.6(6) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 119.5(6) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.6(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 119.4(6) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C42 C47 C46 118.4(6) . . ?
C42 C47 C48 123.6(6) . . ?
C46 C47 C48 118.0(6) . . ?
O7 C48 C39 122.8(6) . . ?
O7 C48 C47 122.0(6) . . ?
C39 C48 C47 115.3(6) . . ?
N9 C40 C39 108.5(5) . . ?
N9 C40 C41 127.6(6) . . ?
C39 C40 C41 123.9(6) . . ?
C63 C62 C61 121.8(8) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
O5 Fe1 O6 90.52(18) . . ?
O5 Fe1 N5 95.5(2) . . ?
O6 Fe1 N5 96.2(2) . . ?
O5 Fe1 N2 94.3(2) . . ?
O6 Fe1 N2 96.0(2) . . ?
N5 Fe1 N2 164.2(2) . . ?
O5 Fe1 N1 169.89(19) . . ?
O6 Fe1 N1 91.36(18) . . ?
N5 Fe1 N1 94.2(2) . . ?
N2 Fe1 N1 75.6(2) . . ?
O5 Fe1 N4 93.52(19) . . ?
O6 Fe1 N4 171.89(18) . . ?
N5 Fe1 N4 76.4(2) . . ?
N2 Fe1 N4 90.7(3) . . ?
N1 Fe1 N4 85.89(18) . . ?
C5 N1 C1 117.3(6) . . ?
C5 N1 Fe1 117.9(4) . . ?
C1 N1 Fe1 124.6(5) . . ?
C6 N3 C8 102.5(6) . . ?
C6 N2 C7 104.0(5) . . ?
C6 N2 Fe1 112.9(4) . . ?
C7 N2 Fe1 142.6(4) . . ?
C17 N4 C21 115.5(6) . . ?
C17 N4 Fe1 128.5(5) . . ?
C21 N4 Fe1 115.9(5) . . ?
C22 N5 C23 103.4(5) . . ?
C22 N5 Fe1 113.3(4) . . ?
C23 N5 Fe1 143.1(4) . . ?
C24 N6 C22 104.2(6) . . ?
C2 C1 N1 121.1(7) . . ?
C2 C1 H1 119.5 . . ?
N1 C1 H1 119.5 . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 118.6(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 116.8(7) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
N1 C5 C4 125.5(6) . . ?
N1 C5 C6 113.1(6) . . ?
C4 C5 C6 121.2(6) . . ?
N3 C6 N2 116.4(6) . . ?
N3 C6 C5 123.1(6) . . ?
N2 C6 C5 120.4(6) . . ?
N2 C7 C8 108.5(5) . . ?
N2 C7 C16 130.5(6) . . ?
C8 C7 C16 120.8(6) . . ?
C7 C8 N3 108.5(6) . . ?
C7 C8 C9 125.0(6) . . ?
N3 C8 C9 126.5(6) . . ?
O2 C9 C8 123.1(6) . . ?
O2 C9 C10 121.8(6) . . ?
C8 C9 C10 115.1(6) . . ?
C15 C10 C11 120.5(6) . . ?
C15 C10 C9 121.6(6) . . ?
C11 C10 C9 117.9(6) . . ?
C10 C11 C12 118.4(7) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C13 C12 C11 121.2(7) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 119.2(7) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 119.8(7) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C10 C15 C14 120.8(6) . . ?
C10 C15 C16 122.2(6) . . ?
C14 C15 C16 117.1(6) . . ?
O1 C16 C7 123.6(6) . . ?
O1 C16 C15 121.4(6) . . ?
C7 C16 C15 115.0(6) . . ?
N4 C17 C18 125.7(7) . . ?
N4 C17 H17 117.2 . . ?
C18 C17 H17 117.2 . . ?
C17 C18 C19 116.8(7) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.0(7) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N4 C21 C20 123.4(7) . . ?
N4 C21 C22 113.5(6) . . ?
C20 C21 C22 123.0(7) . . ?
N6 C22 N5 114.2(6) . . ?
N6 C22 C21 125.1(6) . . ?
N5 C22 C21 120.6(6) . . ?
N5 C23 C24 108.1(6) . . ?
N5 C23 C32 129.2(6) . . ?
C24 C23 C32 122.7(6) . . ?
N6 C24 C23 110.1(6) . . ?
N6 C24 C25 127.1(6) . . ?
C23 C24 C25 122.8(6) . . ?
O4 C25 C24 121.8(7) . . ?
O4 C25 C26 124.1(7) . . ?
C24 C25 C26 114.2(7) . . ?
C27 C26 C31 121.6(8) . . ?
C27 C26 C25 116.3(8) . . ?
C31 C26 C25 122.0(6) . . ?
C30 C31 C26 117.8(7) . . ?
C30 C31 C32 120.5(7) . . ?
C26 C31 C32 121.7(6) . . ?
O3 C32 C23 124.4(6) . . ?
O3 C32 C31 119.1(6) . . ?
C23 C32 C31 116.4(6) . . ?
C31 C30 C29 120.7(9) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C26 C27 C28 120.5(9) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.7(9) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 119.7(9) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
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
Fe2 O11 2.096(6) . ?
Fe2 O12 2.110(6) . ?
Fe2 N11 2.151(7) . ?
Fe2 N8 2.179(6) . ?
Fe2 N7 2.198(7) . ?
Fe2 N10 2.202(7) . ?
O9 C64 1.233(8) . ?
O10 C57 1.250(9) . ?
O8 C41 1.240(8) . ?
O7 C48 1.246(8) . ?
N10 C49 1.319(9) . ?
N10 C53 1.346(9) . ?
N11 C55 1.364(9) . ?
N11 C54 1.389(9) . ?
N12 C54 1.341(9) . ?
N12 C56 1.352(9) . ?
N7 C37 1.309(8) . ?
N7 C33 1.397(8) . ?
N8 C38 1.345(8) . ?
N8 C39 1.368(8) . ?
N9 C38 1.344(8) . ?
N9 C40 1.377(8) . ?
C49 C50 1.346(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.431(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.365(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.441(10) . ?
C55 C56 1.377(10) . ?
C55 C64 1.463(11) . ?
C56 C57 1.486(10) . ?
C57 C58 1.444(11) . ?
C58 C59 1.378(10) . ?
C58 C63 1.411(10) . ?
C59 C60 1.376(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.464(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(10) . ?
C61 H61 0.9500 . ?
C63 C62 1.367(12) . ?
C63 C64 1.497(10) . ?
C33 C34 1.366(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.450(8) . ?
C39 C40 1.396(9) . ?
C39 C48 1.435(9) . ?
C41 C40 1.419(8) . ?
C41 C42 1.490(9) . ?
C42 C43 1.369(9) . ?
C42 C47 1.376(9) . ?
C43 C44 1.391(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.431(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.458(9) . ?
C62 H62 0.9500 . ?
Fe1 O5 2.084(7) . ?
Fe1 O6 2.128(6) . ?
Fe1 N5 2.150(7) . ?
Fe1 N2 2.176(6) . ?
Fe1 N1 2.183(7) . ?
Fe1 N4 2.206(7) . ?
O3 C32 1.229(8) . ?
O4 C25 1.219(9) . ?
O1 C16 1.223(8) . ?
O2 C9 1.230(9) . ?
N1 C5 1.308(9) . ?
N1 C1 1.382(8) . ?
N3 C6 1.317(8) . ?
N3 C8 1.393(8) . ?
N2 C6 1.339(8) . ?
N2 C7 1.350(8) . ?
N4 C17 1.320(9) . ?
N4 C21 1.344(9) . ?
N5 C22 1.361(8) . ?
N5 C23 1.383(8) . ?
N6 C24 1.342(9) . ?
N6 C22 1.356(9) . ?
C1 C2 1.379(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.479(9) . ?
C7 C8 1.386(10) . ?
C7 C16 1.446(9) . ?
C8 C9 1.426(9) . ?
C9 C10 1.486(9) . ?
C10 C15 1.359(10) . ?
C10 C11 1.380(9) . ?
C11 C12 1.388(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.363(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.518(9) . ?
C17 C18 1.364(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.352(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.462(10) . ?
C23 C24 1.391(10) . ?
C23 C32 1.432(10) . ?
C24 C25 1.471(10) . ?
C25 C26 1.491(11) . ?
C26 C27 1.367(11) . ?
C26 C31 1.401(11) . ?
C31 C30 1.388(11) . ?
C31 C32 1.468(10) . ?
C30 C29 1.400(13) . ?
C30 H30 0.9500 . ?
C27 C28 1.372(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(14) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C53 N10 C49 C50 2.5(10) . . . . ?
Fe2 N10 C49 C50 -179.0(5) . . . . ?
N10 C49 C50 C51 -2.4(11) . . . . ?
C49 C50 C51 C52 0.2(10) . . . . ?
C50 C51 C52 C53 1.7(10) . . . . ?
C49 N10 C53 C52 -0.5(10) . . . . ?
Fe2 N10 C53 C52 -179.1(5) . . . . ?
C49 N10 C53 C54 -179.5(6) . . . . ?
Fe2 N10 C53 C54 1.8(8) . . . . ?
C51 C52 C53 N10 -1.6(11) . . . . ?
C51 C52 C53 C54 177.4(6) . . . . ?
C56 N12 C54 N11 -1.1(8) . . . . ?
C56 N12 C54 C53 -178.6(7) . . . . ?
C55 N11 C54 N12 1.7(8) . . . . ?
Fe2 N11 C54 N12 179.4(5) . . . . ?
C55 N11 C54 C53 179.4(6) . . . . ?
Fe2 N11 C54 C53 -2.9(8) . . . . ?
N10 C53 C54 N12 178.1(7) . . . . ?
C52 C53 C54 N12 -0.9(11) . . . . ?
N10 C53 C54 N11 0.7(10) . . . . ?
C52 C53 C54 N11 -178.3(7) . . . . ?
C54 N11 C55 C56 -1.5(7) . . . . ?
Fe2 N11 C55 C56 -177.9(6) . . . . ?
C54 N11 C55 C64 176.9(7) . . . . ?
Fe2 N11 C55 C64 0.5(13) . . . . ?
C54 N12 C56 C55 0.0(8) . . . . ?
C54 N12 C56 C57 -178.4(7) . . . . ?
N11 C55 C56 N12 1.0(8) . . . . ?
C64 C55 C56 N12 -177.5(6) . . . . ?
N11 C55 C56 C57 179.5(6) . . . . ?
C64 C55 C56 C57 1.0(11) . . . . ?
N12 C56 C57 O10 -1.7(11) . . . . ?
C55 C56 C57 O10 -179.9(7) . . . . ?
N12 C56 C57 C58 179.1(7) . . . . ?
C55 C56 C57 C58 0.9(10) . . . . ?
O10 C57 C58 C59 2.0(11) . . . . ?
C56 C57 C58 C59 -178.9(6) . . . . ?
O10 C57 C58 C63 178.0(7) . . . . ?
C56 C57 C58 C63 -2.9(10) . . . . ?
C63 C58 C59 C60 -3.5(11) . . . . ?
C57 C58 C59 C60 172.7(7) . . . . ?
C58 C59 C60 C61 6.4(11) . . . . ?
C59 C60 C61 C62 -3.3(11) . . . . ?
C59 C58 C63 C62 -2.7(11) . . . . ?
C57 C58 C63 C62 -178.7(8) . . . . ?
C59 C58 C63 C64 179.0(7) . . . . ?
C57 C58 C63 C64 3.0(11) . . . . ?
N11 C55 C64 O9 1.0(12) . . . . ?
C56 C55 C64 O9 179.2(7) . . . . ?
N11 C55 C64 C63 -179.1(7) . . . . ?
C56 C55 C64 C63 -0.9(10) . . . . ?
C62 C63 C64 O9 0.5(11) . . . . ?
C58 C63 C64 O9 178.8(7) . . . . ?
C62 C63 C64 C55 -179.4(7) . . . . ?
C58 C63 C64 C55 -1.0(10) . . . . ?
C37 N7 C33 C34 3.5(9) . . . . ?
Fe2 N7 C33 C34 -178.9(5) . . . . ?
N7 C33 C34 C35 -0.9(10) . . . . ?
C33 C34 C35 C36 -1.7(11) . . . . ?
C34 C35 C36 C37 1.8(10) . . . . ?
C33 N7 C37 C36 -3.5(9) . . . . ?
Fe2 N7 C37 C36 178.7(5) . . . . ?
C33 N7 C37 C38 179.1(5) . . . . ?
Fe2 N7 C37 C38 1.4(7) . . . . ?
C35 C36 C37 N7 0.9(10) . . . . ?
C35 C36 C37 C38 178.0(6) . . . . ?
C40 N9 C38 N8 0.6(7) . . . . ?
C40 N9 C38 C37 -177.3(6) . . . . ?
C39 N8 C38 N9 -0.2(8) . . . . ?
Fe2 N8 C38 N9 -176.7(4) . . . . ?
C39 N8 C38 C37 177.8(6) . . . . ?
Fe2 N8 C38 C37 1.3(8) . . . . ?
N7 C37 C38 N9 176.0(6) . . . . ?
C36 C37 C38 N9 -1.3(10) . . . . ?
N7 C37 C38 N8 -1.8(9) . . . . ?
C36 C37 C38 N8 -179.2(6) . . . . ?
C38 N8 C39 C40 -0.4(7) . . . . ?
Fe2 N8 C39 C40 174.2(5) . . . . ?
C38 N8 C39 C48 177.8(7) . . . . ?
Fe2 N8 C39 C48 -7.6(13) . . . . ?
O8 C41 C42 C43 -5.3(10) . . . . ?
C40 C41 C42 C43 172.2(6) . . . . ?
O8 C41 C42 C47 177.0(6) . . . . ?
C40 C41 C42 C47 -5.5(9) . . . . ?
C47 C42 C43 C44 -1.5(10) . . . . ?
C41 C42 C43 C44 -179.2(6) . . . . ?
C42 C43 C44 C45 -2.5(10) . . . . ?
C43 C44 C45 C46 2.0(10) . . . . ?
C44 C45 C46 C47 2.3(10) . . . . ?
C43 C42 C47 C46 5.7(10) . . . . ?
C41 C42 C47 C46 -176.7(6) . . . . ?
C43 C42 C47 C48 -176.6(6) . . . . ?
C41 C42 C47 C48 1.0(10) . . . . ?
C45 C46 C47 C42 -6.1(10) . . . . ?
C45 C46 C47 C48 176.1(6) . . . . ?
N8 C39 C48 O7 -4.8(12) . . . . ?
C40 C39 C48 O7 173.2(6) . . . . ?
N8 C39 C48 C47 176.5(7) . . . . ?
C40 C39 C48 C47 -5.5(9) . . . . ?
C42 C47 C48 O7 -174.2(7) . . . . ?
C46 C47 C48 O7 3.5(10) . . . . ?
C42 C47 C48 C39 4.5(10) . . . . ?
C46 C47 C48 C39 -177.8(6) . . . . ?
C38 N9 C40 C39 -0.8(7) . . . . ?
C38 N9 C40 C41 -179.3(6) . . . . ?
N8 C39 C40 N9 0.8(7) . . . . ?
C48 C39 C40 N9 -177.6(6) . . . . ?
N8 C39 C40 C41 179.3(6) . . . . ?
C48 C39 C40 C41 0.9(10) . . . . ?
O8 C41 C40 N9 0.3(11) . . . . ?
C42 C41 C40 N9 -177.1(6) . . . . ?
O8 C41 C40 C39 -177.9(6) . . . . ?
C42 C41 C40 C39 4.7(9) . . . . ?
C58 C63 C62 C61 5.8(13) . . . . ?
C64 C63 C62 C61 -175.9(7) . . . . ?
C60 C61 C62 C63 -2.7(12) . . . . ?
C5 N1 C1 C2 6.7(9) . . . . ?
Fe1 N1 C1 C2 -179.3(5) . . . . ?
N1 C1 C2 C3 -3.6(11) . . . . ?
C1 C2 C3 C4 0.5(11) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C1 N1 C5 C4 -7.1(9) . . . . ?
Fe1 N1 C5 C4 178.5(5) . . . . ?
C1 N1 C5 C6 177.8(5) . . . . ?
Fe1 N1 C5 C6 3.4(7) . . . . ?
C3 C4 C5 N1 4.1(10) . . . . ?
C3 C4 C5 C6 178.8(6) . . . . ?
C8 N3 C6 N2 0.4(7) . . . . ?
C8 N3 C6 C5 -176.1(6) . . . . ?
C7 N2 C6 N3 -0.1(7) . . . . ?
Fe1 N2 C6 N3 -173.8(4) . . . . ?
C7 N2 C6 C5 176.5(5) . . . . ?
Fe1 N2 C6 C5 2.8(7) . . . . ?
N1 C5 C6 N3 172.2(6) . . . . ?
C4 C5 C6 N3 -3.2(10) . . . . ?
N1 C5 C6 N2 -4.2(8) . . . . ?
C4 C5 C6 N2 -179.6(6) . . . . ?
C6 N2 C7 C8 -0.2(7) . . . . ?
Fe1 N2 C7 C8 170.1(5) . . . . ?
C6 N2 C7 C16 175.2(6) . . . . ?
Fe1 N2 C7 C16 -14.4(11) . . . . ?
N2 C7 C8 N3 0.5(7) . . . . ?
C16 C7 C8 N3 -175.5(6) . . . . ?
N2 C7 C8 C9 179.7(6) . . . . ?
C16 C7 C8 C9 3.7(10) . . . . ?
C6 N3 C8 C7 -0.5(7) . . . . ?
C6 N3 C8 C9 -179.7(6) . . . . ?
C7 C8 C9 O2 178.7(7) . . . . ?
N3 C8 C9 O2 -2.2(12) . . . . ?
C7 C8 C9 C10 0.4(10) . . . . ?
N3 C8 C9 C10 179.5(6) . . . . ?
O2 C9 C10 C15 178.8(7) . . . . ?
C8 C9 C10 C15 -2.9(9) . . . . ?
O2 C9 C10 C11 -0.9(10) . . . . ?
C8 C9 C10 C11 177.5(6) . . . . ?
C15 C10 C11 C12 0.9(10) . . . . ?
C9 C10 C11 C12 -179.4(6) . . . . ?
C10 C11 C12 C13 -4.1(11) . . . . ?
C11 C12 C13 C14 4.7(13) . . . . ?
C12 C13 C14 C15 -2.3(12) . . . . ?
C11 C10 C15 C14 1.5(10) . . . . ?
C9 C10 C15 C14 -178.2(6) . . . . ?
C11 C10 C15 C16 -179.1(6) . . . . ?
C9 C10 C15 C16 1.3(10) . . . . ?
C13 C14 C15 C10 -0.8(11) . . . . ?
C13 C14 C15 C16 179.7(7) . . . . ?
N2 C7 C16 O1 -1.7(11) . . . . ?
C8 C7 C16 O1 173.3(6) . . . . ?
N2 C7 C16 C15 180.0(6) . . . . ?
C8 C7 C16 C15 -5.1(9) . . . . ?
C10 C15 C16 O1 -175.7(6) . . . . ?
C14 C15 C16 O1 3.8(10) . . . . ?
C10 C15 C16 C7 2.6(9) . . . . ?
C14 C15 C16 C7 -177.9(6) . . . . ?
C21 N4 C17 C18 0.5(10) . . . . ?
Fe1 N4 C17 C18 -176.3(5) . . . . ?
N4 C17 C18 C19 -0.1(11) . . . . ?
C17 C18 C19 C20 -1.5(11) . . . . ?
C18 C19 C20 C21 2.7(11) . . . . ?
C17 N4 C21 C20 0.7(9) . . . . ?
Fe1 N4 C21 C20 177.9(5) . . . . ?
C17 N4 C21 C22 -179.7(6) . . . . ?
Fe1 N4 C21 C22 -2.5(7) . . . . ?
C19 C20 C21 N4 -2.3(11) . . . . ?
C19 C20 C21 C22 178.2(7) . . . . ?
C24 N6 C22 N5 -2.5(7) . . . . ?
C24 N6 C22 C21 -178.4(6) . . . . ?
C23 N5 C22 N6 2.7(7) . . . . ?
Fe1 N5 C22 N6 179.0(4) . . . . ?
C23 N5 C22 C21 178.9(6) . . . . ?
Fe1 N5 C22 C21 -4.9(7) . . . . ?
N4 C21 C22 N6 -179.3(6) . . . . ?
C20 C21 C22 N6 0.2(10) . . . . ?
N4 C21 C22 N5 5.0(9) . . . . ?
C20 C21 C22 N5 -175.4(6) . . . . ?
C22 N5 C23 C24 -1.8(7) . . . . ?
Fe1 N5 C23 C24 -176.1(5) . . . . ?
C22 N5 C23 C32 176.2(6) . . . . ?
Fe1 N5 C23 C32 1.9(12) . . . . ?
C22 N6 C24 C23 1.1(7) . . . . ?
C22 N6 C24 C25 -179.2(7) . . . . ?
N5 C23 C24 N6 0.5(8) . . . . ?
C32 C23 C24 N6 -177.8(6) . . . . ?
N5 C23 C24 C25 -179.2(6) . . . . ?
C32 C23 C24 C25 2.6(10) . . . . ?
N6 C24 C25 O4 -1.8(12) . . . . ?
C23 C24 C25 O4 177.8(7) . . . . ?
N6 C24 C25 C26 177.3(7) . . . . ?
C23 C24 C25 C26 -3.1(10) . . . . ?
O4 C25 C26 C27 2.0(11) . . . . ?
C24 C25 C26 C27 -177.1(7) . . . . ?
O4 C25 C26 C31 179.4(7) . . . . ?
C24 C25 C26 C31 0.3(10) . . . . ?
C27 C26 C31 C30 -2.5(11) . . . . ?
C25 C26 C31 C30 -179.7(7) . . . . ?
C27 C26 C31 C32 -179.6(7) . . . . ?
C25 C26 C31 C32 3.2(11) . . . . ?
N5 C23 C32 O3 2.5(11) . . . . ?
C24 C23 C32 O3 -179.7(7) . . . . ?
N5 C23 C32 C31 -176.9(6) . . . . ?
C24 C23 C32 C31 0.9(10) . . . . ?
C30 C31 C32 O3 -0.2(11) . . . . ?
C26 C31 C32 O3 176.8(7) . . . . ?
C30 C31 C32 C23 179.2(7) . . . . ?
C26 C31 C32 C23 -3.7(10) . . . . ?
C26 C31 C30 C29 0.9(13) . . . . ?
C32 C31 C30 C29 178.1(8) . . . . ?
C31 C26 C27 C28 2.1(12) . . . . ?
C25 C26 C27 C28 179.5(8) . . . . ?
C26 C27 C28 C29 -0.1(14) . . . . ?
C27 C28 C29 C30 -1.4(16) . . . . ?
C31 C30 C29 C28 1.0(15) . . . . ?
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 0.085 0.155 0.253 630 299 7(DMF)
2 0.065 0.178 0.747 628 295 7(DMF)
