#------------------------------------------------------------------------------
#$Date: 2019-11-06 04:22:54 +0100 (Wed 06 de Nov de 2019) $
#$Revision: 223397 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/18/7701807.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_7701807
loop_
_publ_author_name
'Shiga, Takuya'
'Okawa, Natsumi'
'Oshio, Hiroki'
_publ_section_title
;
 A triple-triangle cluster derived from a simple tridentate ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03232K
_journal_year                    2019
_chemical_formula_moiety         'C138 H97 Fe7 N30 O14, 4(B F4) [+ solvent]'
_chemical_formula_sum            'C138 H97 B4 F16 Fe7 N30 O14'
_chemical_formula_weight         3137.64
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-01 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.3570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.366(2)
_cell_length_b                   21.3000(16)
_cell_length_c                   25.0526(19)
_cell_measurement_reflns_used    9342
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.22
_cell_volume                     16465(2)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.0502
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47723
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.162
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_description       columnar
_exptl_crystal_F_000             6372
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.154
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         18763
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1091P)²+50.4462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10944
_reflns_number_total             18763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03232k2.cif
_cod_data_source_block           platon_Fe7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7701807
_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   0.773
_shelx_estimated_absorpt_t_max   0.905
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.500000 0.23250(4) 0.250000 0.0321(2) Uani 1 2 d S T P
Fe2 Fe 0.54499(2) 0.08587(3) 0.28185(2) 0.03545(17) Uani 1 1 d . . .
Fe3 Fe 0.52072(2) 0.26453(3) 0.38804(2) 0.03678(17) Uani 1 1 d . . .
Fe4 Fe 0.56284(2) 0.35040(3) 0.31816(3) 0.03698(17) Uani 1 1 d . . .
N1 N 0.58130(13) 0.11308(18) 0.17305(14) 0.0413(9) Uani 1 1 d . . .
N2 N 0.57825(13) 0.07665(18) 0.21644(15) 0.0418(9) Uani 1 1 d . . .
N3 N 0.58697(13) 0.00554(17) 0.29939(14) 0.0398(9) Uani 1 1 d . . .
N4 N 0.53954(13) 0.05494(17) 0.36157(14) 0.0387(9) Uani 1 1 d . . .
N5 N 0.52355(13) 0.08063(17) 0.40253(14) 0.0381(9) Uani 1 1 d . . .
H5 H 0.505809 0.112975 0.398896 0.046 Uiso 1 1 calc R U .
N6 N 0.60396(13) 0.17130(18) 0.41892(15) 0.0426(9) Uani 1 1 d . . .
H6 H 0.606135 0.160955 0.385511 0.051 Uiso 1 1 calc R U .
N7 N 0.57417(13) 0.21166(18) 0.43149(15) 0.0421(9) Uani 1 1 d . . .
N8 N 0.51968(14) 0.27684(18) 0.47335(15) 0.0432(9) Uani 1 1 d . . .
N9 N 0.46321(14) 0.31416(18) 0.39319(15) 0.0432(9) Uani 1 1 d . . .
N10 N 0.42684(13) 0.32856(18) 0.35703(16) 0.0433(9) Uani 1 1 d . . .
N11 N 0.63619(13) 0.24850(19) 0.30935(17) 0.0452(10) Uani 1 1 d . . .
H11 H 0.618616 0.218056 0.295622 0.054 Uiso 0.5 1 calc R U P
N12 N 0.62323(13) 0.30653(18) 0.32223(17) 0.0438(9) Uani 1 1 d . . .
N13 N 0.61135(13) 0.42163(18) 0.34386(17) 0.0453(10) Uani 1 1 d . . .
N14 N 0.52934(13) 0.43714(17) 0.32117(16) 0.0401(9) Uani 1 1 d . . .
N15 N 0.48810(12) 0.45555(17) 0.30863(15) 0.0382(9) Uani 1 1 d . . .
H15 H 0.466150 0.429844 0.298681 0.046 Uiso 1 1 calc R U .
O1 O 0.55530(8) 0.23046(12) 0.22669(10) 0.0261(6) Uani 1 1 d . . .
O2 O 0.500000 0.14102(19) 0.250000 0.0365(10) Uani 1 2 d S T P
O3 O 0.52543(10) 0.27906(13) 0.31408(12) 0.0359(7) Uani 1 1 d . . .
O4 O 0.500000 0.02403(17) 0.250000 0.0299(9) Uani 1 2 d S T P
O5 O 0.55981(9) 0.33885(13) 0.39612(11) 0.0339(7) Uani 1 1 d . . .
O6 O 0.58680(9) 0.14527(12) 0.31505(10) 0.0260(6) Uani 1 1 d . . .
O7 O 0.48727(8) 0.18939(11) 0.37824(10) 0.0248(6) Uani 1 1 d . . .
O8 O 0.56027(8) 0.36548(12) 0.24268(10) 0.0255(6) Uani 1 1 d . . .
C1 C 0.6103(2) 0.1762(3) 0.0796(2) 0.0578(14) Uani 1 1 d . . .
H1 H 0.595437 0.201681 0.101411 0.069 Uiso 1 1 calc R U .
C2 C 0.6222(2) 0.2006(3) 0.0332(2) 0.0675(17) Uani 1 1 d . . .
H2 H 0.615153 0.242944 0.023410 0.081 Uiso 1 1 calc R U .
C9 C 0.60329(16) 0.0263(2) 0.21418(17) 0.0414(11) Uani 1 1 d . . .
C10 C 0.60756(17) -0.0162(2) 0.26038(19) 0.0449(12) Uani 1 1 d . . .
C11 C 0.62973(19) -0.0734(3) 0.2672(2) 0.0567(15) Uani 1 1 d . . .
H11A H 0.643913 -0.089391 0.239643 0.068 Uiso 1 1 calc R U .
C12 C 0.6306(2) -0.1063(3) 0.3152(2) 0.0626(16) Uani 1 1 d . . .
H12 H 0.645550 -0.145222 0.320649 0.075 Uiso 1 1 calc R U .
C13 C 0.60960(19) -0.0827(2) 0.3554(2) 0.0541(14) Uani 1 1 d . . .
H13 H 0.609974 -0.104967 0.388280 0.065 Uiso 1 1 calc R U .
C14 C 0.58842(17) -0.0265(2) 0.34617(18) 0.0444(12) Uani 1 1 d . . .
C15 C 0.56461(16) 0.0072(2) 0.38335(18) 0.0397(11) Uani 1 1 d . . .
C16 C 0.56417(17) 0.0027(2) 0.43889(17) 0.0416(11) Uani 1 1 d . . .
H16 H 0.578885 -0.027448 0.463521 0.050 Uiso 1 1 calc R U .
C17 C 0.53796(16) 0.0509(2) 0.45057(17) 0.0387(10) Uani 1 1 d . . .
C18 C 0.52544(16) 0.0730(2) 0.50063(17) 0.0406(11) Uani 1 1 d . . .
C19 C 0.54868(19) 0.0542(3) 0.55067(19) 0.0516(13) Uani 1 1 d . . .
H19 H 0.571939 0.025316 0.552284 0.062 Uiso 1 1 calc R U .
C20 C 0.5379(2) 0.0777(3) 0.5984(2) 0.0603(15) Uani 1 1 d . . .
H20 H 0.554023 0.064792 0.632460 0.072 Uiso 1 1 calc R U .
C21 C 0.5042(2) 0.1194(3) 0.5968(2) 0.0570(14) Uani 1 1 d . . .
H21 H 0.497287 0.135385 0.629587 0.068 Uiso 1 1 calc R U .
C22 C 0.4805(2) 0.1381(2) 0.5476(2) 0.0523(13) Uani 1 1 d . . .
H22 H 0.457108 0.166668 0.546315 0.063 Uiso 1 1 calc R U .
C23 C 0.49122(18) 0.1148(2) 0.49986(19) 0.0453(12) Uani 1 1 d . . .
H23 H 0.474790 0.127589 0.466003 0.054 Uiso 1 1 calc R U .
C24 C 0.67155(19) 0.0783(3) 0.4113(2) 0.0610(15) Uani 1 1 d . . .
H24 H 0.654828 0.093090 0.378244 0.073 Uiso 1 1 calc R U .
C25 C 0.7036(2) 0.0333(3) 0.4101(3) 0.0720(18) Uani 1 1 d . . .
H25 H 0.708052 0.017215 0.376198 0.086 Uiso 1 1 calc R U .
C26 C 0.7283(2) 0.0122(3) 0.4561(3) 0.0741(18) Uani 1 1 d . . .
H26 H 0.751018 -0.016885 0.454828 0.089 Uiso 1 1 calc R U .
C27 C 0.7198(3) 0.0341(3) 0.5059(3) 0.095(3) Uani 1 1 d . . .
H27 H 0.735740 0.017767 0.538820 0.114 Uiso 1 1 calc R U .
C28 C 0.6885(2) 0.0789(3) 0.5076(3) 0.085(2) Uani 1 1 d . . .
H28 H 0.683760 0.094322 0.541621 0.102 Uiso 1 1 calc R U .
C29 C 0.66398(17) 0.1016(2) 0.4601(2) 0.0494(12) Uani 1 1 d . . .
C30 C 0.63003(17) 0.1486(2) 0.4634(2) 0.0462(12) Uani 1 1 d . . .
C31 C 0.61677(17) 0.1768(2) 0.5080(2) 0.0479(12) Uani 1 1 d . . .
H31 H 0.628843 0.170858 0.545208 0.057 Uiso 1 1 calc R U .
C32 C 0.58231(16) 0.2152(2) 0.48654(18) 0.0424(11) Uani 1 1 d . . .
C33 C 0.55208(17) 0.2535(2) 0.51027(19) 0.0453(12) Uani 1 1 d . . .
C34 C 0.5542(2) 0.2653(3) 0.5652(2) 0.0579(14) Uani 1 1 d . . .
H34 H 0.577770 0.250184 0.591328 0.069 Uiso 1 1 calc R U .
C35 C 0.5211(2) 0.2998(3) 0.5809(2) 0.0635(16) Uani 1 1 d . . .
H35 H 0.521482 0.307523 0.618359 0.076 Uiso 1 1 calc R U .
C36 C 0.4877(2) 0.3230(3) 0.5430(2) 0.0589(15) Uani 1 1 d . . .
H36 H 0.465129 0.346966 0.553767 0.071 Uiso 1 1 calc R U .
C37 C 0.48772(18) 0.3106(2) 0.4884(2) 0.0475(12) Uani 1 1 d . . .
C38 C 0.45470(18) 0.3283(2) 0.44267(19) 0.0456(12) Uani 1 1 d . . .
C39 C 0.41277(18) 0.3530(2) 0.4378(2) 0.0533(13) Uani 1 1 d . . .
H39 H 0.398973 0.367484 0.466315 0.064 Uiso 1 1 calc R U .
C40 C 0.39575(18) 0.3518(2) 0.3832(2) 0.0503(13) Uani 1 1 d . . .
C41 C 0.3522(2) 0.3708(4) 0.3549(3) 0.0928(9) Uani 1 1 d . U .
C42 C 0.3197(2) 0.3835(4) 0.3861(3) 0.0932(9) Uani 1 1 d . U .
H42 H 0.326516 0.380909 0.424587 0.112 Uiso 1 1 calc R U .
C43 C 0.2780(2) 0.3995(4) 0.3611(3) 0.0933(9) Uani 1 1 d . U .
H43 H 0.256080 0.406023 0.382189 0.112 Uiso 1 1 calc R U .
C44 C 0.2685(2) 0.4060(4) 0.3052(3) 0.0931(9) Uani 1 1 d . U .
H44 H 0.241979 0.424425 0.288088 0.112 Uiso 1 1 calc R U .
C45 C 0.2969(2) 0.3863(4) 0.2765(3) 0.0929(9) Uani 1 1 d . U .
H45 H 0.288808 0.384001 0.238142 0.111 Uiso 1 1 calc R U .
C46 C 0.3392(2) 0.3683(4) 0.3010(3) 0.0928(9) Uani 1 1 d . U .
H46 H 0.358795 0.354069 0.278788 0.111 Uiso 1 1 calc R U .
B1 B 0.8107(3) 0.3769(8) 0.3483(3) 0.130(6) Uani 1 1 d . . .
B2 B 0.5987(4) 0.7177(4) 0.3813(4) 0.102(4) Uani 1 1 d . . .
F1 F 0.79886(14) 0.3270(2) 0.38246(15) 0.1058(16) Uani 1 1 d . . .
F2 F 0.80211(16) 0.3495(3) 0.29588(16) 0.135(2) Uani 1 1 d . . .
C3 C 0.6439(2) 0.1654(3) 0.0011(2) 0.0643(16) Uani 1 1 d . . .
H3 H 0.651850 0.183038 -0.030518 0.077 Uiso 1 1 calc R U .
F3 F 0.7876(2) 0.4273(5) 0.3516(4) 0.207(4) Uani 1 1 d . . .
C4 C 0.6541(2) 0.1043(3) 0.0151(2) 0.0613(15) Uani 1 1 d . . .
H4 H 0.669557 0.080002 -0.006900 0.074 Uiso 1 1 calc R U .
F4 F 0.85252(12) 0.3871(2) 0.36342(15) 0.0949(14) Uani 1 1 d . . .
C5 C 0.64227(19) 0.0770(3) 0.0612(2) 0.0540(14) Uani 1 1 d . . .
H5A H 0.648924 0.034365 0.070108 0.065 Uiso 1 1 calc R U .
F5 F 0.5666(2) 0.6812(2) 0.3525(2) 0.153(3) Uani 1 1 d . . .
C6 C 0.62025(17) 0.1143(2) 0.09406(19) 0.0466(12) Uani 1 1 d . . .
F6 F 0.58205(19) 0.77237(19) 0.3920(2) 0.1185(17) Uani 1 1 d . . .
C7 C 0.60866(16) 0.0852(2) 0.14292(17) 0.0397(11) Uani 1 1 d . . .
F7 F 0.6300(2) 0.7259(4) 0.3525(3) 0.189(3) Uani 1 1 d . . .
C8 C 0.62289(17) 0.0297(2) 0.16832(18) 0.0461(12) Uani 1 1 d . . .
H8 H 0.642028 -0.000029 0.157041 0.055 Uiso 1 1 calc R U .
F8 F 0.6136(2) 0.6880(3) 0.4318(2) 0.160(2) Uani 1 1 d . . .
C47 C 0.68493(18) 0.1392(3) 0.2778(3) 0.0592(15) Uani 1 1 d . . .
H47 H 0.655329 0.142251 0.261056 0.071 Uiso 1 1 calc R U .
C48 C 0.7091(2) 0.0862(3) 0.2688(3) 0.0698(17) Uani 1 1 d . . .
H48 H 0.695978 0.053457 0.245766 0.084 Uiso 1 1 calc R U .
C49 C 0.7517(2) 0.0818(3) 0.2932(3) 0.082(2) Uani 1 1 d . . .
H49 H 0.768303 0.046287 0.286539 0.099 Uiso 1 1 calc R U .
C50 C 0.7707(2) 0.1286(4) 0.3274(3) 0.092(2) Uani 1 1 d . . .
H50 H 0.800023 0.124812 0.345016 0.111 Uiso 1 1 calc R U .
C51 C 0.7470(2) 0.1810(4) 0.3361(3) 0.078(2) Uani 1 1 d . . .
H51 H 0.760239 0.213279 0.359521 0.094 Uiso 1 1 calc R U .
C52 C 0.70383(17) 0.1869(3) 0.3109(2) 0.0536(13) Uani 1 1 d . . .
C53 C 0.68004(16) 0.2441(2) 0.3207(2) 0.0477(12) Uani 1 1 d . . .
C54 C 0.69583(17) 0.3017(3) 0.3411(2) 0.0535(13) Uani 1 1 d . . .
H54 H 0.725291 0.313228 0.352679 0.064 Uiso 1 1 calc R U .
C55 C 0.65953(16) 0.3388(2) 0.3411(2) 0.0479(12) Uani 1 1 d . . .
C56 C 0.65363(17) 0.4050(3) 0.3534(2) 0.0542(13) Uani 1 1 d . . .
C57 C 0.6853(2) 0.4479(3) 0.3709(3) 0.0758(19) Uani 1 1 d . . .
H57 H 0.714981 0.435966 0.377902 0.091 Uiso 1 1 calc R U .
C58 C 0.6730(2) 0.5098(3) 0.3784(3) 0.085(2) Uani 1 1 d . . .
H58 H 0.694552 0.540451 0.390609 0.102 Uiso 1 1 calc R U .
C59 C 0.6298(2) 0.5271(3) 0.3682(3) 0.0742(19) Uani 1 1 d . . .
H59 H 0.621330 0.569172 0.373201 0.089 Uiso 1 1 calc R U .
C60 C 0.59949(18) 0.4813(2) 0.3507(2) 0.0514(13) Uani 1 1 d . . .
C61 C 0.55225(17) 0.4902(2) 0.3363(2) 0.0444(11) Uani 1 1 d . . .
C62 C 0.52500(17) 0.5416(2) 0.3318(2) 0.0448(11) Uani 1 1 d . . .
H62 H 0.532923 0.584037 0.339881 0.054 Uiso 1 1 calc R U .
C63 C 0.48405(17) 0.5187(2) 0.31307(19) 0.0437(11) Uani 1 1 d . . .
C64 C 0.4417(2) 0.5483(3) 0.2976(3) 0.0745(7) Uani 1 1 d . U .
C65 C 0.4386(2) 0.6114(3) 0.2825(3) 0.0746(7) Uani 1 1 d . U .
H65 H 0.464273 0.635746 0.284591 0.090 Uiso 1 1 calc R U .
C66 C 0.3987(2) 0.6389(3) 0.2643(3) 0.0751(7) Uani 1 1 d . U .
H66 H 0.396842 0.681882 0.253946 0.090 Uiso 1 1 calc R U .
C67 C 0.3620(2) 0.6039(3) 0.2615(3) 0.0754(7) Uani 1 1 d . U .
H67 H 0.334630 0.623038 0.249338 0.090 Uiso 1 1 calc R U .
C68 C 0.3635(2) 0.5416(3) 0.2758(3) 0.0754(7) Uani 1 1 d . U .
H68 H 0.337680 0.517483 0.272807 0.090 Uiso 1 1 calc R U .
C69 C 0.4038(2) 0.5145(3) 0.2949(3) 0.0749(7) Uani 1 1 d . U .
H69 H 0.405274 0.471927 0.306380 0.090 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O1 Fe1 O1 177.41(16) 2_655 .
O1 Fe1 O3 91.11(11) 2_655 .
O1 Fe1 O3 90.21(12) . .
O1 Fe1 O3 90.21(12) 2_655 2_655
O1 Fe1 O3 91.12(11) . 2_655
O3 Fe1 O3 118.27(18) . 2_655
O1 Fe1 O2 88.71(8) 2_655 .
O1 Fe1 O2 88.71(8) . .
O3 Fe1 O2 120.86(9) . .
O3 Fe1 O2 120.87(9) 2_655 .
O2 Fe2 O6 100.02(13) . .
O2 Fe2 O4 79.69(13) . .
O6 Fe2 O4 177.45(8) . .
O2 Fe2 N2 99.54(11) . .
O6 Fe2 N2 90.19(14) . .
O4 Fe2 N2 92.36(11) . .
O2 Fe2 N4 113.88(11) . .
O6 Fe2 N4 87.77(13) . .
O4 Fe2 N4 90.03(11) . .
N2 Fe2 N4 146.36(15) . .
O2 Fe2 N3 163.26(14) . .
O6 Fe2 N3 95.23(13) . .
O4 Fe2 N3 85.38(13) . .
N2 Fe2 N3 73.41(14) . .
N4 Fe2 N3 73.35(13) . .
O7 Fe3 O3 98.50(12) . .
O7 Fe3 O5 174.99(12) . .
O3 Fe3 O5 79.41(12) . .
O7 Fe3 N9 88.38(13) . .
O3 Fe3 N9 101.17(14) . .
O5 Fe3 N9 96.48(14) . .
O7 Fe3 N7 89.23(13) . .
O3 Fe3 N7 112.79(13) . .
O5 Fe3 N7 87.42(14) . .
N9 Fe3 N7 145.94(15) . .
O7 Fe3 N8 97.10(13) . .
O3 Fe3 N8 163.33(14) . .
O5 Fe3 N8 85.50(13) . .
N9 Fe3 N8 73.38(15) . .
N7 Fe3 N8 73.22(15) . .
O8 Fe4 O3 99.49(12) . .
O8 Fe4 O5 174.31(12) . .
O3 Fe4 O5 79.45(12) . .
O8 Fe4 N12 89.99(14) . .
O3 Fe4 N12 100.88(14) . .
O5 Fe4 N12 95.70(14) . .
O8 Fe4 N14 87.47(13) . .
O3 Fe4 N14 112.89(14) . .
O5 Fe4 N14 87.81(13) . .
N12 Fe4 N14 146.10(15) . .
O8 Fe4 N13 94.54(14) . .
O3 Fe4 N13 164.96(14) . .
O5 Fe4 N13 87.12(14) . .
N12 Fe4 N13 73.57(15) . .
N14 Fe4 N13 72.95(15) . .
N2 N1 C7 109.5(4) . .
C9 N2 N1 107.4(3) . .
C9 N2 Fe2 119.0(3) . .
N1 N2 Fe2 133.5(3) . .
C10 N3 C14 120.7(4) . .
C10 N3 Fe2 118.7(3) . .
C14 N3 Fe2 120.2(3) . .
N5 N4 C15 105.7(3) . .
N5 N4 Fe2 134.0(3) . .
C15 N4 Fe2 118.3(3) . .
N4 N5 C17 112.1(4) . .
N4 N5 H5 123.9 . .
C17 N5 H5 123.9 . .
C30 N6 N7 112.2(4) . .
C30 N6 H6 123.9 . .
N7 N6 H6 123.9 . .
N6 N7 C32 105.1(4) . .
N6 N7 Fe3 136.6(3) . .
C32 N7 Fe3 118.2(3) . .
C33 N8 C37 121.1(4) . .
C33 N8 Fe3 119.5(3) . .
C37 N8 Fe3 119.3(3) . .
C38 N9 N10 106.3(4) . .
C38 N9 Fe3 118.7(3) . .
N10 N9 Fe3 134.1(3) . .
N9 N10 C40 110.4(4) . .
C53 N11 N12 110.4(4) . .
C53 N11 H11 124.8 . .
N12 N11 H11 124.8 . .
C55 N12 N11 106.2(4) . .
C55 N12 Fe4 119.4(3) . .
N11 N12 Fe4 134.4(3) . .
C60 N13 C56 120.7(4) . .
C60 N13 Fe4 120.3(3) . .
C56 N13 Fe4 118.9(3) . .
N15 N14 C61 105.3(4) . .
N15 N14 Fe4 135.2(3) . .
C61 N14 Fe4 119.4(3) . .
N14 N15 C63 111.9(4) . .
N14 N15 H15 124.0 . .
C63 N15 H15 124.0 . .
Fe2 O2 Fe2 103.5(2) . 2_655
Fe2 O2 Fe1 128.23(10) . .
Fe2 O2 Fe1 128.23(10) 2_655 .
Fe3 O3 Fe4 103.33(14) . .
Fe3 O3 Fe1 129.06(16) . .
Fe4 O3 Fe1 127.59(15) . .
Fe2 O4 Fe2 97.09(16) . 2_655
Fe4 O5 Fe3 97.81(12) . .
C2 C1 C6 119.6(5) . .
C2 C1 H1 120.2 . .
C6 C1 H1 120.2 . .
C3 C2 C1 121.7(6) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
N2 C9 C8 110.0(4) . .
N2 C9 C10 115.8(4) . .
C8 C9 C10 133.9(4) . .
N3 C10 C11 120.2(4) . .
N3 C10 C9 112.1(4) . .
C11 C10 C9 127.7(4) . .
C12 C11 C10 118.6(5) . .
C12 C11 H11A 120.7 . .
C10 C11 H11A 120.7 . .
C11 C12 C13 120.3(5) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C14 C13 C12 118.3(4) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
N3 C14 C13 121.9(4) . .
N3 C14 C15 111.0(4) . .
C13 C14 C15 127.1(4) . .
N4 C15 C16 110.4(4) . .
N4 C15 C14 115.9(4) . .
C16 C15 C14 133.5(4) . .
C17 C16 C15 105.8(4) . .
C17 C16 H16 127.1 . .
C15 C16 H16 127.1 . .
N5 C17 C16 105.9(4) . .
N5 C17 C18 120.7(4) . .
C16 C17 C18 133.3(4) . .
C19 C18 C23 118.3(4) . .
C19 C18 C17 120.2(5) . .
C23 C18 C17 121.4(4) . .
C18 C19 C20 120.2(5) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C21 C20 C19 120.6(5) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 120.1(5) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C23 119.4(5) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C18 C23 C22 121.4(5) . .
C18 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C29 C24 C25 120.4(5) . .
C29 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C26 C25 C24 121.3(6) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C25 C26 C27 118.6(6) . .
C25 C26 H26 120.7 . .
C27 C26 H26 120.7 . .
C28 C27 C26 120.6(6) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C29 120.4(6) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C24 C29 C28 118.6(5) . .
C24 C29 C30 122.4(5) . .
C28 C29 C30 119.0(5) . .
N6 C30 C31 106.5(4) . .
N6 C30 C29 122.2(4) . .
C31 C30 C29 131.3(5) . .
C32 C31 C30 105.6(4) . .
C32 C31 H31 127.2 . .
C30 C31 H31 127.2 . .
N7 C32 C31 110.6(4) . .
N7 C32 C33 115.4(4) . .
C31 C32 C33 133.9(4) . .
N8 C33 C34 120.8(5) . .
N8 C33 C32 113.2(4) . .
C34 C33 C32 125.9(5) . .
C33 C34 C35 118.1(5) . .
C33 C34 H34 120.9 . .
C35 C34 H34 120.9 . .
C36 C35 C34 120.8(5) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C35 C36 C37 118.4(5) . .
C35 C36 H36 120.8 . .
C37 C36 H36 120.8 . .
N8 C37 C36 120.7(5) . .
N8 C37 C38 112.3(4) . .
C36 C37 C38 126.9(5) . .
N9 C38 C39 110.0(5) . .
N9 C38 C37 116.0(4) . .
C39 C38 C37 133.8(5) . .
C40 C39 C38 105.6(4) . .
C40 C39 H39 127.2 . .
C38 C39 H39 127.2 . .
N10 C40 C39 107.6(5) . .
N10 C40 C41 123.3(5) . .
C39 C40 C41 129.2(5) . .
C46 C41 C42 116.4(7) . .
C46 C41 C40 124.1(6) . .
C42 C41 C40 118.8(6) . .
C43 C42 C41 120.7(7) . .
C43 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
C42 C43 C44 119.7(7) . .
C42 C43 H43 120.1 . .
C44 C43 H43 120.1 . .
C45 C44 C43 118.6(7) . .
C45 C44 H44 120.7 . .
C43 C44 H44 120.7 . .
C44 C45 C46 121.8(7) . .
C44 C45 H45 119.1 . .
C46 C45 H45 119.1 . .
C41 C46 C45 121.3(7) . .
C41 C46 H46 119.3 . .
C45 C46 H46 119.3 . .
F3 B1 F4 112.4(12) . .
F3 B1 F2 112.5(10) . .
F4 B1 F2 110.3(9) . .
F3 B1 F1 111.2(8) . .
F4 B1 F1 107.3(9) . .
F2 B1 F1 102.6(9) . .
F6 B2 F7 110.6(8) . .
F6 B2 F5 109.0(10) . .
F7 B2 F5 109.4(7) . .
F6 B2 F8 106.9(6) . .
F7 B2 F8 112.7(10) . .
F5 B2 F8 108.1(8) . .
C2 C3 C4 119.3(5) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 121.4(5) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C6 118.5(5) . .
C4 C5 H5A 120.7 . .
C6 C5 H5A 120.7 . .
C1 C6 C5 119.5(4) . .
C1 C6 C7 122.6(4) . .
C5 C6 C7 117.9(5) . .
N1 C7 C8 107.4(4) . .
N1 C7 C6 123.0(4) . .
C8 C7 C6 129.5(4) . .
C7 C8 C9 105.7(4) . .
C7 C8 H8 127.2 . .
C9 C8 H8 127.2 . .
C52 C47 C48 120.3(5) . .
C52 C47 H47 119.8 . .
C48 C47 H47 119.8 . .
C49 C48 C47 119.7(6) . .
C49 C48 H48 120.1 . .
C47 C48 H48 120.1 . .
C48 C49 C50 120.4(6) . .
C48 C49 H49 119.8 . .
C50 C49 H49 119.8 . .
C49 C50 C51 119.9(7) . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C50 C51 C52 120.6(7) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
C47 C52 C51 119.0(5) . .
C47 C52 C53 122.3(5) . .
C51 C52 C53 118.7(5) . .
N11 C53 C54 107.3(4) . .
N11 C53 C52 123.2(5) . .
C54 C53 C52 129.5(5) . .
C55 C54 C53 105.5(5) . .
C55 C54 H54 127.3 . .
C53 C54 H54 127.3 . .
N12 C55 C54 110.6(5) . .
N12 C55 C56 115.9(4) . .
C54 C55 C56 133.3(5) . .
N13 C56 C57 121.1(5) . .
N13 C56 C55 111.9(4) . .
C57 C56 C55 127.0(5) . .
C56 C57 C58 118.2(6) . .
C56 C57 H57 120.9 . .
C58 C57 H57 120.9 . .
C59 C58 C57 120.8(6) . .
C59 C58 H58 119.6 . .
C57 C58 H58 119.6 . .
C60 C59 C58 117.9(6) . .
C60 C59 H59 121.0 . .
C58 C59 H59 121.0 . .
N13 C60 C59 121.2(5) . .
N13 C60 C61 112.3(4) . .
C59 C60 C61 126.5(5) . .
N14 C61 C62 110.4(4) . .
N14 C61 C60 114.9(4) . .
C62 C61 C60 134.6(4) . .
C63 C62 C61 105.8(4) . .
C63 C62 H62 127.1 . .
C61 C62 H62 127.1 . .
N15 C63 C62 106.5(4) . .
N15 C63 C64 120.0(5) . .
C62 C63 C64 133.5(5) . .
C69 C64 C65 118.2(6) . .
C69 C64 C63 121.5(6) . .
C65 C64 C63 120.2(6) . .
C66 C65 C64 120.7(7) . .
C66 C65 H65 119.6 . .
C64 C65 H65 119.6 . .
C67 C66 C65 119.4(6) . .
C67 C66 H66 120.3 . .
C65 C66 H66 120.3 . .
C66 C67 C68 121.8(6) . .
C66 C67 H67 119.1 . .
C68 C67 H67 119.1 . .
C67 C68 C69 118.4(7) . .
C67 C68 H68 120.8 . .
C69 C68 H68 120.8 . .
C64 C69 C68 121.4(6) . .
C64 C69 H69 119.3 . .
C68 C69 H69 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.927(2) 2_655
Fe1 O1 1.928(2) .
Fe1 O3 1.933(3) .
Fe1 O3 1.933(3) 2_655
Fe1 O2 1.948(4) .
Fe2 O2 1.898(3) .
Fe2 O6 1.903(3) .
Fe2 O4 1.989(3) .
Fe2 N2 2.104(4) .
Fe2 N4 2.139(3) .
Fe2 N3 2.155(4) .
Fe3 O7 1.905(3) .
Fe3 O3 1.910(3) .
Fe3 O5 1.990(3) .
Fe3 N9 2.115(4) .
Fe3 N7 2.147(4) .
Fe3 N8 2.159(4) .
Fe4 O8 1.906(3) .
Fe4 O3 1.911(3) .
Fe4 O5 1.988(3) .
Fe4 N12 2.098(4) .
Fe4 N14 2.133(4) .
Fe4 N13 2.163(4) .
N1 N2 1.353(5) .
N1 C7 1.376(6) .
N2 C9 1.336(6) .
N3 C10 1.346(5) .
N3 C14 1.350(5) .
N4 N5 1.338(5) .
N4 C15 1.339(6) .
N5 C17 1.363(5) .
N5 H5 0.8800 .
N6 C30 1.348(6) .
N6 N7 1.348(5) .
N6 H6 0.8800 .
N7 C32 1.359(6) .
N8 C33 1.341(6) .
N8 C37 1.342(6) .
N9 C38 1.348(6) .
N9 N10 1.358(6) .
N10 C40 1.363(6) .
N11 C53 1.357(6) .
N11 N12 1.358(5) .
N11 H11 0.8800 .
N12 C55 1.342(6) .
N13 C60 1.344(6) .
N13 C56 1.352(6) .
N14 N15 1.334(5) .
N14 C61 1.355(6) .
N15 C63 1.358(6) .
N15 H15 0.8800 .
C1 C2 1.385(7) .
C1 C6 1.388(7) .
C1 H1 0.9500 .
C2 C3 1.367(8) .
C2 H2 0.9500 .
C9 C8 1.399(6) .
C9 C10 1.456(6) .
C10 C11 1.399(7) .
C11 C12 1.387(7) .
C11 H11A 0.9500 .
C12 C13 1.392(7) .
C12 H12 0.9500 .
C13 C14 1.367(7) .
C13 H13 0.9500 .
C14 C15 1.481(6) .
C15 C16 1.397(6) .
C16 C17 1.379(6) .
C16 H16 0.9500 .
C17 C18 1.458(6) .
C18 C19 1.391(7) .
C18 C23 1.391(7) .
C19 C20 1.393(7) .
C19 H19 0.9500 .
C20 C21 1.376(8) .
C20 H20 0.9500 .
C21 C22 1.378(8) .
C21 H21 0.9500 .
C22 C23 1.390(6) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C29 1.380(7) .
C24 C25 1.393(8) .
C24 H24 0.9500 .
C25 C26 1.344(9) .
C25 H25 0.9500 .
C26 C27 1.403(9) .
C26 H26 0.9500 .
C27 C28 1.373(9) .
C27 H27 0.9500 .
C28 C29 1.384(8) .
C28 H28 0.9500 .
C29 C30 1.474(7) .
C30 C31 1.395(7) .
C31 C32 1.385(7) .
C31 H31 0.9500 .
C32 C33 1.456(7) .
C33 C34 1.389(7) .
C34 C35 1.387(8) .
C34 H34 0.9500 .
C35 C36 1.373(8) .
C35 H35 0.9500 .
C36 C37 1.393(7) .
C36 H36 0.9500 .
C37 C38 1.450(7) .
C38 C39 1.401(7) .
C39 C40 1.378(7) .
C39 H39 0.9500 .
C40 C41 1.478(9) .
C41 C46 1.341(10) .
C41 C42 1.418(9) .
C42 C43 1.387(9) .
C42 H42 0.9500 .
C43 C44 1.384(10) .
C43 H43 0.9500 .
C44 C45 1.312(9) .
C44 H44 0.9500 .
C45 C46 1.409(9) .
C45 H45 0.9500 .
C46 H46 0.9500 .
B1 F3 1.305(17) .
B1 F4 1.318(9) .
B1 F2 1.418(11) .
B1 F1 1.454(12) .
B2 F6 1.323(9) .
B2 F7 1.330(10) .
B2 F5 1.369(13) .
B2 F8 1.417(12) .
C3 C4 1.369(8) .
C3 H3 0.9500 .
C4 C5 1.402(7) .
C4 H4 0.9500 .
C5 C6 1.410(7) .
C5 H5A 0.9500 .
C6 C7 1.475(6) .
C7 C8 1.377(7) .
C8 H8 0.9500 .
C47 C52 1.375(8) .
C47 C48 1.401(8) .
C47 H47 0.9500 .
C48 C49 1.370(9) .
C48 H48 0.9500 .
C49 C50 1.378(10) .
C49 H49 0.9500 .
C50 C51 1.378(9) .
C50 H50 0.9500 .
C51 C52 1.393(8) .
C51 H51 0.9500 .
C52 C53 1.472(7) .
C53 C54 1.386(7) .
C54 C55 1.387(7) .
C54 H54 0.9500 .
C55 C56 1.461(7) .
C56 C57 1.363(8) .
C57 C58 1.397(9) .
C57 H57 0.9500 .
C58 C59 1.382(9) .
C58 H58 0.9500 .
C59 C60 1.378(7) .
C59 H59 0.9500 .
C60 C61 1.473(7) .
C61 C62 1.382(7) .
C62 C63 1.375(7) .
C62 H62 0.9500 .
C63 C64 1.459(8) .
C64 C69 1.380(9) .
C64 C65 1.395(9) .
C65 C66 1.384(9) .
C65 H65 0.9500 .
C66 C67 1.363(9) .
C66 H66 0.9500 .
C67 C68 1.373(9) .
C67 H67 0.9500 .
C68 C69 1.394(9) .
C68 H68 0.9500 .
C69 H69 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_4
C7 N1 N2 C9 0.1(5) .
C7 N1 N2 Fe2 178.6(3) .
C15 N4 N5 C17 0.4(5) .
Fe2 N4 N5 C17 -162.7(3) .
C30 N6 N7 C32 0.9(5) .
C30 N6 N7 Fe3 -177.1(4) .
C38 N9 N10 C40 0.3(5) .
Fe3 N9 N10 C40 168.9(4) .
C53 N11 N12 C55 0.8(5) .
C53 N11 N12 Fe4 -179.4(4) .
C61 N14 N15 C63 2.5(5) .
Fe4 N14 N15 C63 -173.8(3) .
O6 Fe2 O2 Fe2 -177.42(8) 2_655
O4 Fe2 O2 Fe2 0.0 2_655
N2 Fe2 O2 Fe2 90.68(11) 2_655
N4 Fe2 O2 Fe2 -85.41(12) 2_655
N3 Fe2 O2 Fe2 27.2(4) 2_655
O6 Fe2 O2 Fe1 2.58(8) .
O4 Fe2 O2 Fe1 180.0 .
N2 Fe2 O2 Fe1 -89.32(11) .
N4 Fe2 O2 Fe1 94.59(12) .
N3 Fe2 O2 Fe1 -152.8(4) .
C6 C1 C2 C3 -0.4(10) .
N1 N2 C9 C8 -0.3(6) .
Fe2 N2 C9 C8 -179.1(3) .
N1 N2 C9 C10 174.6(4) .
Fe2 N2 C9 C10 -4.2(6) .
C14 N3 C10 C11 1.9(8) .
Fe2 N3 C10 C11 -170.3(4) .
C14 N3 C10 C9 -177.9(5) .
Fe2 N3 C10 C9 9.8(6) .
N2 C9 C10 N3 -3.7(7) .
C8 C9 C10 N3 169.6(6) .
N2 C9 C10 C11 176.5(5) .
C8 C9 C10 C11 -10.2(10) .
N3 C10 C11 C12 -1.1(9) .
C9 C10 C11 C12 178.7(6) .
C10 C11 C12 C13 0.2(10) .
C11 C12 C13 C14 -0.1(10) .
C10 N3 C14 C13 -1.9(8) .
Fe2 N3 C14 C13 170.3(4) .
C10 N3 C14 C15 178.3(4) .
Fe2 N3 C14 C15 -9.5(6) .
C12 C13 C14 N3 0.9(9) .
C12 C13 C14 C15 -179.3(5) .
N5 N4 C15 C16 0.4(5) .
Fe2 N4 C15 C16 166.6(3) .
N5 N4 C15 C14 -176.3(4) .
Fe2 N4 C15 C14 -10.0(6) .
N3 C14 C15 N4 12.4(6) .
C13 C14 C15 N4 -167.4(5) .
N3 C14 C15 C16 -163.3(5) .
C13 C14 C15 C16 16.9(10) .
N4 C15 C16 C17 -1.0(6) .
C14 C15 C16 C17 174.9(5) .
N4 N5 C17 C16 -1.0(5) .
N4 N5 C17 C18 177.9(4) .
C15 C16 C17 N5 1.2(5) .
C15 C16 C17 C18 -177.6(5) .
N5 C17 C18 C19 -162.7(5) .
C16 C17 C18 C19 15.9(8) .
N5 C17 C18 C23 15.2(7) .
C16 C17 C18 C23 -166.2(5) .
C23 C18 C19 C20 -0.9(8) .
C17 C18 C19 C20 177.0(5) .
C18 C19 C20 C21 0.3(9) .
C19 C20 C21 C22 0.4(9) .
C20 C21 C22 C23 -0.5(8) .
C19 C18 C23 C22 0.9(7) .
C17 C18 C23 C22 -177.0(4) .
C21 C22 C23 C18 -0.2(8) .
C29 C24 C25 C26 -1.1(10) .
C24 C25 C26 C27 3.2(11) .
C25 C26 C27 C28 -3.8(12) .
C26 C27 C28 C29 2.1(12) .
C25 C24 C29 C28 -0.6(9) .
C25 C24 C29 C30 -179.1(5) .
C27 C28 C29 C24 0.1(11) .
C27 C28 C29 C30 178.6(7) .
N7 N6 C30 C31 -0.9(6) .
N7 N6 C30 C29 177.4(4) .
C24 C29 C30 N6 0.6(8) .
C28 C29 C30 N6 -177.8(6) .
C24 C29 C30 C31 178.6(6) .
C28 C29 C30 C31 0.1(9) .
N6 C30 C31 C32 0.6(5) .
C29 C30 C31 C32 -177.6(5) .
N6 N7 C32 C31 -0.5(5) .
Fe3 N7 C32 C31 178.0(3) .
N6 N7 C32 C33 -176.2(4) .
Fe3 N7 C32 C33 2.3(6) .
C30 C31 C32 N7 -0.1(6) .
C30 C31 C32 C33 174.6(5) .
C37 N8 C33 C34 -2.1(7) .
Fe3 N8 C33 C34 174.4(4) .
C37 N8 C33 C32 176.6(4) .
Fe3 N8 C33 C32 -6.9(5) .
N7 C32 C33 N8 2.9(6) .
C31 C32 C33 N8 -171.5(5) .
N7 C32 C33 C34 -178.4(5) .
C31 C32 C33 C34 7.1(9) .
N8 C33 C34 C35 2.4(8) .
C32 C33 C34 C35 -176.1(5) .
C33 C34 C35 C36 -1.7(9) .
C34 C35 C36 C37 0.6(9) .
C33 N8 C37 C36 0.9(7) .
Fe3 N8 C37 C36 -175.6(4) .
C33 N8 C37 C38 -176.7(4) .
Fe3 N8 C37 C38 6.9(6) .
C35 C36 C37 N8 -0.1(8) .
C35 C36 C37 C38 177.1(5) .
N10 N9 C38 C39 -1.1(5) .
Fe3 N9 C38 C39 -171.7(3) .
N10 N9 C38 C37 173.9(4) .
Fe3 N9 C38 C37 3.2(6) .
N8 C37 C38 N9 -6.4(6) .
C36 C37 C38 N9 176.2(5) .
N8 C37 C38 C39 167.0(5) .
C36 C37 C38 C39 -10.4(9) .
N9 C38 C39 C40 1.4(6) .
C37 C38 C39 C40 -172.3(5) .
N9 N10 C40 C39 0.5(6) .
N9 N10 C40 C41 -178.9(6) .
C38 C39 C40 N10 -1.1(6) .
C38 C39 C40 C41 178.3(6) .
N10 C40 C41 C46 -1.4(12) .
C39 C40 C41 C46 179.3(8) .
N10 C40 C41 C42 168.5(6) .
C39 C40 C41 C42 -10.8(12) .
C46 C41 C42 C43 -7.3(13) .
C40 C41 C42 C43 -178.0(8) .
C41 C42 C43 C44 -2.9(13) .
C42 C43 C44 C45 11.8(13) .
C43 C44 C45 C46 -10.4(14) .
C42 C41 C46 C45 9.0(14) .
C40 C41 C46 C45 179.1(8) .
C44 C45 C46 C41 -0.2(15) .
C1 C2 C3 C4 0.1(10) .
C2 C3 C4 C5 0.9(10) .
C3 C4 C5 C6 -1.4(9) .
C2 C1 C6 C5 -0.1(9) .
C2 C1 C6 C7 179.9(5) .
C4 C5 C6 C1 1.0(8) .
C4 C5 C6 C7 -179.0(5) .
N2 N1 C7 C8 0.2(5) .
N2 N1 C7 C6 -177.5(4) .
C1 C6 C7 N1 10.8(8) .
C5 C6 C7 N1 -169.2(5) .
C1 C6 C7 C8 -166.2(6) .
C5 C6 C7 C8 13.8(8) .
N1 C7 C8 C9 -0.3(6) .
C6 C7 C8 C9 177.1(5) .
N2 C9 C8 C7 0.4(6) .
C10 C9 C8 C7 -173.2(6) .
C52 C47 C48 C49 0.3(10) .
C47 C48 C49 C50 1.2(11) .
C48 C49 C50 C51 -1.6(13) .
C49 C50 C51 C52 0.5(12) .
C48 C47 C52 C51 -1.4(9) .
C48 C47 C52 C53 178.6(5) .
C50 C51 C52 C47 1.1(10) .
C50 C51 C52 C53 -179.0(7) .
N12 N11 C53 C54 -0.5(6) .
N12 N11 C53 C52 -179.7(5) .
C47 C52 C53 N11 16.3(8) .
C51 C52 C53 N11 -163.6(6) .
C47 C52 C53 C54 -162.7(6) .
C51 C52 C53 C54 17.4(9) .
N11 C53 C54 C55 0.1(6) .
C52 C53 C54 C55 179.2(5) .
N11 N12 C55 C54 -0.7(6) .
Fe4 N12 C55 C54 179.4(4) .
N11 N12 C55 C56 175.0(4) .
Fe4 N12 C55 C56 -4.9(6) .
C53 C54 C55 N12 0.4(6) .
C53 C54 C55 C56 -174.4(6) .
C60 N13 C56 C57 1.0(9) .
Fe4 N13 C56 C57 -178.4(5) .
C60 N13 C56 C55 -177.3(5) .
Fe4 N13 C56 C55 3.4(6) .
N12 C55 C56 N13 0.9(7) .
C54 C55 C56 N13 175.4(6) .
N12 C55 C56 C57 -177.3(6) .
C54 C55 C56 C57 -2.7(11) .
N13 C56 C57 C58 -0.5(10) .
C55 C56 C57 C58 177.5(6) .
C56 C57 C58 C59 0.0(12) .
C57 C58 C59 C60 0.1(12) .
C56 N13 C60 C59 -0.9(8) .
Fe4 N13 C60 C59 178.4(5) .
C56 N13 C60 C61 177.9(5) .
Fe4 N13 C60 C61 -2.7(6) .
C58 C59 C60 N13 0.4(10) .
C58 C59 C60 C61 -178.3(6) .
N15 N14 C61 C62 -1.4(5) .
Fe4 N14 C61 C62 175.6(3) .
N15 N14 C61 C60 -178.4(4) .
Fe4 N14 C61 C60 -1.4(6) .
N13 C60 C61 N14 2.6(6) .
C59 C60 C61 N14 -178.7(6) .
N13 C60 C61 C62 -173.4(5) .
C59 C60 C61 C62 5.3(10) .
N14 C61 C62 C63 -0.1(5) .
C60 C61 C62 C63 176.0(5) .
N14 N15 C63 C62 -2.6(5) .
N14 N15 C63 C64 176.0(5) .
C61 C62 C63 N15 1.6(5) .
C61 C62 C63 C64 -176.7(6) .
N15 C63 C64 C69 20.9(9) .
C62 C63 C64 C69 -161.0(6) .
N15 C63 C64 C65 -155.9(6) .
C62 C63 C64 C65 22.2(10) .
C69 C64 C65 C66 -1.1(11) .
C63 C64 C65 C66 175.8(6) .
C64 C65 C66 C67 0.2(11) .
C65 C66 C67 C68 -0.5(11) .
C66 C67 C68 C69 1.6(11) .
C65 C64 C69 C68 2.3(11) .
C63 C64 C69 C68 -174.6(6) .
C67 C68 C69 C64 -2.5(11) .
