#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:35:04 +0300 (Mon, 04 May 2020) $
#$Revision: 251454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134635.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_4134635
loop_
_publ_author_name
'Toniolo, Davide'
'Scopelliti, Rosario'
'Zivkovic, Ivica'
'Mazzanti, Marinella'
_publ_section_title
;
 Assembly of High-Spin [Fe₃] Clusters by Ligand-Based
 Multielectron Reduction.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7301
_journal_page_last               7305
_journal_paper_doi               10.1021/jacs.0c01664
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C105 H87 Fe3 N15 Na6 O6, 2(C5 H5 N)'
_chemical_formula_sum            'C115 H97 Fe3 N17 Na6 O6'
_chemical_formula_weight         2118.58
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                112.076(2)
_cell_angle_beta                 111.146(2)
_cell_angle_gamma                92.244(2)
_cell_formula_units_Z            1
_cell_length_a                   13.3029(3)
_cell_length_b                   14.1443(3)
_cell_length_c                   15.9246(4)
_cell_measurement_reflns_used    16005
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      32.2000
_cell_measurement_theta_min      3.0230
_cell_volume                     2536.25(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Mercury 4.1.3 (CCDC, 2019)'
_computing_publication_material  'CIFTab (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -5.00  92.00   1.00   52.50    --   19.83  38.00 -30.00   97
  2  ω     -7.00  90.00   1.00   52.50    --   19.83  57.00-180.00   97
  3  ω    -42.00  52.00   1.00   52.50    --   19.83 -77.00  30.00   94
  4  ω     -8.00  93.00   1.00   52.50    --   19.83  57.00  60.00  101
  5  ω    -15.00  61.00   1.00   52.50    --   19.83 -99.00 150.00   76
  6  ω    -52.00  48.00   1.00   52.50    --   19.83 -57.00 -90.00  100
  7  ω    -42.00  13.00   1.00   52.50    --  -19.91 -77.00-180.00   55
  8  ω    -24.00  35.00   1.00   52.50    --  -19.91  38.00-150.00   59
  9  ω    -75.00 -26.00   1.00   52.50    --  -19.91 123.00-179.77   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.915
_diffrn_reflns_theta_min         2.530
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       plate
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.012(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1402
_refine_ls_number_reflns         33321
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0589
_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)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.843
_reflns_number_gt                24942
_reflns_number_total             33321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01664_si_002.cif
_cod_data_source_block           dt414-pybis
_cod_depositor_comments
'Adding full bibliography for 4134635--4134636.cif.'
_cod_original_cell_volume        2536.26(12)
_cod_database_code               4134635
_shelx_shelxl_version_number     2018/3
_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   0.845
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_xyz
'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
Fe1 Fe 0.54036(4) 0.70794(4) 0.67618(4) 0.01938(12) Uani 1 1 d . . . . .
Fe2 Fe 0.69778(4) 0.64762(4) 0.64417(4) 0.01873(12) Uani 1 1 d . . . . .
Fe3 Fe 0.52578(5) 0.57885(4) 0.48778(4) 0.02832(15) Uani 1 1 d . . . . .
Na1 Na 0.57041(16) 0.21790(14) 0.33212(13) 0.0344(4) Uani 1 1 d . . . . .
Na2 Na 0.43063(15) 0.40052(14) 0.29050(15) 0.0402(5) Uani 1 1 d . . . . .
Na3 Na 0.29718(14) 0.58828(15) 0.29442(14) 0.0341(4) Uani 1 1 d . . . . .
Na4 Na 0.49098(15) 0.87570(13) 0.59604(14) 0.0333(4) Uani 1 1 d . . . . .
Na5 Na 0.35848(16) 0.75812(15) 0.75134(14) 0.0379(4) Uani 1 1 d . . . . .
Na6 Na 0.64596(17) 0.44981(15) 0.71003(14) 0.0390(4) Uani 1 1 d . . . . .
O1 O 0.4880(2) 0.8510(2) 0.7289(2) 0.0266(6) Uani 1 1 d . . . . .
O2 O 0.4862(2) 0.5925(2) 0.3580(2) 0.0252(6) Uani 1 1 d . . . . .
O3 O 0.5847(2) 0.3539(2) 0.2913(2) 0.0274(6) Uani 1 1 d . . . . .
O4 O 0.2849(3) 0.4517(3) 0.3254(2) 0.0383(8) Uani 1 1 d . . . . .
O5 O 0.4379(2) 0.6912(2) 0.5361(2) 0.0239(6) Uani 1 1 d . . . . .
O6 O 0.7688(2) 0.5765(2) 0.72614(19) 0.0260(6) Uani 1 1 d . . . . .
N1 N 0.6957(3) 0.8042(2) 0.7170(2) 0.0206(7) Uani 1 1 d . . . . .
N2 N 0.6984(3) 0.6979(2) 0.5427(2) 0.0192(6) Uani 1 1 d . . . . .
N3 N 0.6555(3) 0.5026(2) 0.4998(2) 0.0185(6) Uani 1 1 d . . . . .
N4 N 0.4671(3) 0.4521(3) 0.5011(3) 0.0246(7) Uani 1 1 d . . . . .
N5 N 0.4364(3) 0.6000(3) 0.6718(2) 0.0226(7) Uani 1 1 d . . . . .
N6 N 0.6282(3) 0.7047(3) 0.8035(2) 0.0229(7) Uani 1 1 d . . . . .
N7 N 0.7405(4) 0.3519(3) 0.7976(3) 0.0425(10) Uani 1 1 d . . . . .
N9 N 0.6194(4) 0.0513(4) 0.2534(4) 0.0498(12) Uani 1 1 d . . . . .
N10 N 0.3773(4) 0.1589(3) 0.2039(3) 0.0428(10) Uani 1 1 d . . . . .
N11 N 0.3582(4) 0.3646(4) 0.1158(4) 0.0518(11) Uani 1 1 d G U . . .
C80A C 0.4386(6) 0.3493(11) 0.0781(7) 0.044(4) Uani 0.44(2) 1 d G U P A 1
H80A H 0.512037 0.352788 0.119934 0.053 Uiso 0.44(2) 1 calc R U P A 1
C81A C 0.4115(11) 0.3290(15) -0.0207(8) 0.055(3) Uani 0.44(2) 1 d G U P A 1
H81A H 0.466472 0.318581 -0.046436 0.066 Uiso 0.44(2) 1 calc R U P A 1
C82A C 0.3041(12) 0.3240(16) -0.0819(5) 0.064(3) Uani 0.44(2) 1 d G U P A 1
H82A H 0.285615 0.310102 -0.149439 0.077 Uiso 0.44(2) 1 calc R U P A 1
C83A C 0.2237(8) 0.3393(17) -0.0443(7) 0.067(3) Uani 0.44(2) 1 d G U P A 1
H83A H 0.150323 0.335830 -0.086072 0.080 Uiso 0.44(2) 1 calc R U P A 1
C84A C 0.2508(4) 0.3596(12) 0.0546(7) 0.055(3) Uani 0.44(2) 1 d G U P A 1
H84A H 0.195886 0.370037 0.080298 0.066 Uiso 0.44(2) 1 calc R U P A 1
N12 N 0.1071(3) 0.5472(3) 0.1710(3) 0.0409(10) Uani 1 1 d . . . . .
N13 N 0.3179(4) 0.7666(3) 0.2941(3) 0.0372(9) Uani 1 1 d . . . . .
N15 N 0.3895(4) 1.0141(3) 0.6017(3) 0.0385(9) Uani 1 1 d . . . . .
N16 N 0.1896(4) 0.8285(4) 0.7330(3) 0.0494(12) Uani 1 1 d . . . . .
N17 N 0.3545(4) 0.7498(4) 0.9007(3) 0.0565(13) Uani 1 1 d . . . . .
C1 C 0.7078(3) 0.8624(3) 0.6657(3) 0.0206(8) Uani 1 1 d . . . . .
C2 C 0.7221(3) 0.9717(3) 0.7007(3) 0.0251(8) Uani 1 1 d . . . . .
H2 H 0.720908 1.011349 0.763366 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7381(4) 1.0231(3) 0.6455(3) 0.0291(9) Uani 1 1 d . . . . .
H3 H 0.746958 1.096776 0.670261 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7410(4) 0.9662(3) 0.5546(3) 0.0279(9) Uani 1 1 d . . . . .
H4 H 0.752879 1.000956 0.517219 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7264(4) 0.8578(3) 0.5175(3) 0.0250(8) Uani 1 1 d . . . . .
H5 H 0.728246 0.819859 0.454772 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7091(3) 0.8039(3) 0.5701(3) 0.0197(7) Uani 1 1 d . . . . .
C7 C 0.7359(3) 0.6347(3) 0.4671(3) 0.0190(7) Uani 1 1 d . . . . .
H7 H 0.811888 0.671583 0.486643 0.023 Uiso 1 1 calc R U . . .
C8 C 0.6697(3) 0.6198(3) 0.3609(3) 0.0191(7) Uani 1 1 d . . . . .
C9 C 0.7301(3) 0.6241(3) 0.3064(3) 0.0246(8) Uani 1 1 d . . . . .
H9 H 0.807891 0.633738 0.336776 0.029 Uiso 1 1 calc R U . . .
C9CA C 0.2826(4) 0.1219(4) 0.2006(4) 0.0435(12) Uani 1 1 d . . . . .
H9CA H 0.276509 0.136121 0.261588 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6818(4) 0.6150(3) 0.2100(3) 0.0289(9) Uani 1 1 d . . . . .
H10 H 0.725177 0.614862 0.173874 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5686(4) 0.6060(3) 0.1672(3) 0.0298(9) Uani 1 1 d . . . . .
H11 H 0.534128 0.602975 0.102385 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5060(4) 0.6015(3) 0.2195(3) 0.0264(8) Uani 1 1 d . . . . .
H12 H 0.428711 0.595936 0.189703 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5540(3) 0.6048(3) 0.3155(3) 0.0209(8) Uani 1 1 d . . . . .
C14 C 0.7488(3) 0.5311(3) 0.4813(3) 0.0193(7) Uani 1 1 d . . . . .
H14 H 0.815822 0.548802 0.543598 0.023 Uiso 1 1 calc R U . . .
C15 C 0.7704(3) 0.4504(3) 0.3976(3) 0.0198(7) Uani 1 1 d . . . . .
C16 C 0.8807(3) 0.4584(3) 0.4110(3) 0.0234(8) Uani 1 1 d . . . . .
H16 H 0.934660 0.509183 0.471709 0.028 Uiso 1 1 calc R U . . .
C17 C 0.9153(4) 0.3957(4) 0.3399(3) 0.0331(10) Uani 1 1 d . . . . .
H17 H 0.990959 0.403167 0.351338 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8363(4) 0.3225(4) 0.2527(3) 0.0398(12) Uani 1 1 d . . . . .
H18 H 0.857380 0.278847 0.202460 0.048 Uiso 1 1 calc R U . . .
C19 C 0.7268(4) 0.3118(4) 0.2372(3) 0.0352(11) Uani 1 1 d . . . . .
H19 H 0.674332 0.261067 0.175561 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6887(3) 0.3729(3) 0.3089(3) 0.0245(8) Uani 1 1 d . . . . .
C21 C 0.6412(3) 0.4114(3) 0.5094(3) 0.0191(7) Uani 1 1 d . . . . .
C22 C 0.7192(3) 0.3487(3) 0.5229(3) 0.0233(8) Uani 1 1 d . . . . .
H22 H 0.790228 0.369256 0.526868 0.028 Uiso 1 1 calc R U . . .
C23 C 0.6935(4) 0.2558(3) 0.5306(3) 0.0285(9) Uani 1 1 d . . . . .
H23 H 0.747063 0.213925 0.539657 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5913(4) 0.2253(3) 0.5250(3) 0.0289(9) Uani 1 1 d . . . . .
H24 H 0.574361 0.162202 0.529928 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5118(4) 0.2862(3) 0.5120(3) 0.0264(8) Uani 1 1 d . . . . .
H25 H 0.440832 0.262617 0.506445 0.032 Uiso 1 1 calc R U . . .
C26 C 0.5339(3) 0.3817(3) 0.5071(3) 0.0217(8) Uani 1 1 d . . . . .
C27 C 0.3680(3) 0.4330(3) 0.5168(3) 0.0227(8) Uani 1 1 d . . . . .
H27 H 0.386742 0.391557 0.557215 0.027 Uiso 1 1 calc R U . . .
C28 C 0.2677(3) 0.3635(3) 0.4233(3) 0.0226(8) Uani 1 1 d . . . . .
C29 C 0.2321(4) 0.3783(3) 0.3337(3) 0.0299(9) Uani 1 1 d . . . . .
C30 C 0.1377(4) 0.3060(4) 0.2535(3) 0.0458(14) Uani 1 1 d . . . . .
H30 H 0.112159 0.312285 0.192300 0.055 Uiso 1 1 calc R U . . .
C31 C 0.0814(4) 0.2274(4) 0.2602(4) 0.0527(16) Uani 1 1 d . . . . .
H31 H 0.016831 0.182809 0.205122 0.063 Uiso 1 1 calc R U . . .
C32 C 0.1180(4) 0.2130(4) 0.3457(4) 0.0483(14) Uani 1 1 d . . . . .
H32 H 0.081322 0.157281 0.350312 0.058 Uiso 1 1 calc R U . . .
C33 C 0.2099(4) 0.2819(3) 0.4253(4) 0.0346(10) Uani 1 1 d . . . . .
H33 H 0.234688 0.272434 0.484984 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3396(3) 0.5334(3) 0.5825(3) 0.0227(8) Uani 1 1 d . . . . .
H34 H 0.289476 0.507756 0.606887 0.027 Uiso 1 1 calc R U . . .
C35 C 0.3282(4) 0.6733(3) 0.5137(3) 0.0235(8) Uani 1 1 d . . . . .
C36 C 0.2639(4) 0.7325(3) 0.4713(3) 0.0299(9) Uani 1 1 d . . . . .
H36 H 0.297932 0.782921 0.458623 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1524(4) 0.7197(4) 0.4473(4) 0.0425(12) Uani 1 1 d . . . . .
H37 H 0.110375 0.760536 0.418108 0.051 Uiso 1 1 calc R U . . .
C38 C 0.1020(4) 0.6475(4) 0.4659(4) 0.0444(13) Uani 1 1 d . . . . .
H38 H 0.025296 0.638184 0.450184 0.053 Uiso 1 1 calc R U . . .
C39 C 0.1657(4) 0.5883(3) 0.5082(3) 0.0327(10) Uani 1 1 d . . . . .
H39 H 0.130724 0.538611 0.520932 0.039 Uiso 1 1 calc R U . . .
C40 C 0.2778(3) 0.5988(3) 0.5325(3) 0.0235(8) Uani 1 1 d . . . . .
C41 C 0.4806(3) 0.5670(3) 0.7470(3) 0.0219(8) Uani 1 1 d . . . . .
C42 C 0.4347(4) 0.4830(3) 0.7565(3) 0.0264(8) Uani 1 1 d . . . . .
H42 H 0.369022 0.437050 0.704298 0.032 Uiso 1 1 calc R U . . .
C43 C 0.4841(4) 0.4655(4) 0.8419(3) 0.0315(10) Uani 1 1 d . . . . .
H43 H 0.449652 0.410038 0.848281 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5825(4) 0.5283(3) 0.9169(3) 0.0296(9) Uani 1 1 d . . . . .
H44 H 0.614500 0.517028 0.975265 0.035 Uiso 1 1 calc R U . . .
C45 C 0.6350(4) 0.6089(3) 0.9066(3) 0.0260(8) Uani 1 1 d . . . . .
H45 H 0.704211 0.649725 0.956943 0.031 Uiso 1 1 calc R U . . .
C46 C 0.5867(3) 0.6296(3) 0.8234(3) 0.0219(8) Uani 1 1 d . . . . .
C47 C 0.7341(3) 0.7761(3) 0.8678(3) 0.0237(8) Uani 1 1 d . . . . .
H47 H 0.734203 0.811890 0.935257 0.028 Uiso 1 1 calc R U . . .
C48 C 0.8397(3) 0.7320(3) 0.8801(3) 0.0232(8) Uani 1 1 d . . . . .
C49 C 0.8521(3) 0.6401(3) 0.8104(3) 0.0245(8) Uani 1 1 d . . . . .
C50 C 0.9573(4) 0.6167(4) 0.8312(3) 0.0307(10) Uani 1 1 d . . . . .
H50 H 0.966446 0.554475 0.785957 0.037 Uiso 1 1 calc R U . . .
C51 C 1.0479(4) 0.6805(4) 0.9147(4) 0.0376(11) Uani 1 1 d . . . . .
H51 H 1.118278 0.662919 0.925370 0.045 Uiso 1 1 calc R U . . .
C52 C 1.0367(4) 0.7711(4) 0.9837(3) 0.0348(10) Uani 1 1 d . . . . .
H52 H 1.098312 0.815600 1.042162 0.042 Uiso 1 1 calc R U . . .
C53 C 0.9335(4) 0.7937(3) 0.9643(3) 0.0292(9) Uani 1 1 d . . . . .
H53 H 0.925489 0.855245 1.011188 0.035 Uiso 1 1 calc R U . . .
C54 C 0.7321(3) 0.8593(3) 0.8253(3) 0.0213(8) Uani 1 1 d . . . . .
H54 H 0.809580 0.897614 0.852885 0.026 Uiso 1 1 calc R U . . .
C55 C 0.6661(4) 0.9382(3) 0.8635(3) 0.0236(8) Uani 1 1 d . . . . .
C56 C 0.5517(4) 0.9295(3) 0.8153(3) 0.0262(9) Uani 1 1 d . . . . .
C57 C 0.5027(4) 1.0085(3) 0.8606(3) 0.0331(10) Uani 1 1 d . . . . .
H57 H 0.425894 1.004480 0.828951 0.040 Uiso 1 1 calc R U . . .
C58 C 0.5644(5) 1.0925(3) 0.9510(4) 0.0394(12) Uani 1 1 d . . . . .
H58 H 0.529358 1.144559 0.980104 0.047 Uiso 1 1 calc R U . . .
C59 C 0.6759(4) 1.1006(4) 0.9984(3) 0.0367(11) Uani 1 1 d . . . . .
H59 H 0.718185 1.157657 1.060020 0.044 Uiso 1 1 calc R U . . .
C60 C 0.7253(4) 1.0229(3) 0.9536(3) 0.0308(10) Uani 1 1 d . . . . .
H60 H 0.802151 1.028093 0.985996 0.037 Uiso 1 1 calc R U . . .
C61 C 0.7099(5) 0.3099(4) 0.8492(4) 0.0497(14) Uani 1 1 d . . . . .
H61 H 0.640734 0.317575 0.852780 0.060 Uiso 1 1 calc R U . . .
C62 C 0.7721(6) 0.2567(5) 0.8969(5) 0.0633(17) Uani 1 1 d . . . . .
H62 H 0.746090 0.227517 0.931931 0.076 Uiso 1 1 calc R U . . .
C63 C 0.8722(7) 0.2460(6) 0.8939(5) 0.073(2) Uani 1 1 d . . . . .
H63 H 0.917443 0.209936 0.927268 0.088 Uiso 1 1 calc R U . . .
C64 C 0.9065(6) 0.2880(6) 0.8419(5) 0.0677(19) Uani 1 1 d . . . . .
H64 H 0.975523 0.281294 0.837698 0.081 Uiso 1 1 calc R U . . .
C65 C 0.8385(5) 0.3402(4) 0.7960(4) 0.0498(14) Uani 1 1 d . . . . .
H65 H 0.863109 0.369980 0.760609 0.060 Uiso 1 1 calc R U . . .
C71 C 0.6289(5) -0.0193(4) 0.2910(4) 0.0470(13) Uani 1 1 d . . . . .
H71 H 0.631271 0.001534 0.355876 0.056 Uiso 1 1 calc R U . . .
C72 C 0.6355(5) -0.1206(5) 0.2413(4) 0.0523(14) Uani 1 1 d . . . . .
H72 H 0.641802 -0.167879 0.271512 0.063 Uiso 1 1 calc R U . . .
C73 C 0.6330(5) -0.1530(5) 0.1466(5) 0.0537(15) Uani 1 1 d . . . . .
H73 H 0.637212 -0.222411 0.110325 0.064 Uiso 1 1 calc R U . . .
C74 C 0.6239(5) -0.0796(5) 0.1069(5) 0.0559(16) Uani 1 1 d . . . . .
H74 H 0.621821 -0.098167 0.042373 0.067 Uiso 1 1 calc R U . . .
C75 C 0.6182(5) 0.0178(5) 0.1609(5) 0.0542(15) Uani 1 1 d . . . . .
H75 H 0.612935 0.066566 0.132490 0.065 Uiso 1 1 calc R U . . .
C76 C 0.3811(5) 0.1404(4) 0.1156(4) 0.0501(14) Uani 1 1 d . . . . .
H76 H 0.448048 0.166450 0.115651 0.060 Uiso 1 1 calc R U . . .
C77 C 0.2948(6) 0.0867(5) 0.0266(4) 0.0635(18) Uani 1 1 d . . . . .
H77 H 0.301026 0.078044 -0.033334 0.076 Uiso 1 1 calc R U . . .
C78 C 0.1989(6) 0.0452(5) 0.0247(5) 0.075(2) Uani 1 1 d . . . . .
H78 H 0.138390 0.004511 -0.036232 0.090 Uiso 1 1 calc R U . . .
C79 C 0.1930(5) 0.0646(5) 0.1148(5) 0.0631(18) Uani 1 1 d . . . . .
H79 H 0.127423 0.038260 0.116684 0.076 Uiso 1 1 calc R U . . .
C80B C 0.4313(12) 0.3553(13) 0.0796(10) 0.052(3) Uani 0.56(2) 1 d . U P A 2
H80B H 0.505866 0.382142 0.125667 0.062 Uiso 0.56(2) 1 calc R U P A 2
C81B C 0.4121(14) 0.3099(15) -0.0199(11) 0.059(3) Uani 0.56(2) 1 d . U P A 2
H81B H 0.472309 0.304255 -0.038895 0.071 Uiso 0.56(2) 1 calc R U P A 2
C82B C 0.3090(13) 0.2741(16) -0.0893(11) 0.071(3) Uani 0.56(2) 1 d . U P A 2
H82B H 0.294083 0.243659 -0.157928 0.085 Uiso 0.56(2) 1 calc R U P A 2
C83B C 0.2261(14) 0.2833(18) -0.0568(12) 0.083(4) Uani 0.56(2) 1 d . U P A 2
H83B H 0.150599 0.260320 -0.101110 0.099 Uiso 0.56(2) 1 calc R U P A 2
C84B C 0.2608(13) 0.3297(15) 0.0478(11) 0.066(3) Uani 0.56(2) 1 d . U P A 2
H84B H 0.203342 0.335550 0.070399 0.079 Uiso 0.56(2) 1 calc R U P A 2
C85 C 0.0618(4) 0.5673(4) 0.0900(4) 0.0412(11) Uani 1 1 d . . . . .
H85 H 0.109875 0.588891 0.065741 0.049 Uiso 1 1 calc R U . . .
C86 C -0.0486(4) 0.5585(4) 0.0411(4) 0.0400(11) Uani 1 1 d . . . . .
H86 H -0.076289 0.574540 -0.014890 0.048 Uiso 1 1 calc R U . . .
C87 C -0.1185(4) 0.5259(4) 0.0752(4) 0.0440(12) Uani 1 1 d . . . . .
H87 H -0.195755 0.518562 0.042647 0.053 Uiso 1 1 calc R U . . .
C88 C -0.0755(4) 0.5039(4) 0.1567(4) 0.0431(12) Uani 1 1 d . . . . .
H88 H -0.122638 0.480721 0.180939 0.052 Uiso 1 1 calc R U . . .
C89 C 0.0362(4) 0.5161(4) 0.2025(4) 0.0396(11) Uani 1 1 d . . . . .
H89 H 0.065085 0.501831 0.259429 0.048 Uiso 1 1 calc R U . . .
C90 C 0.2372(4) 0.8177(4) 0.2733(4) 0.0404(11) Uani 1 1 d . . . . .
H90 H 0.164575 0.778068 0.232072 0.048 Uiso 1 1 calc R U . . .
C91 C 0.2522(5) 0.9240(5) 0.3074(4) 0.0527(14) Uani 1 1 d . . . . .
H91 H 0.191806 0.956760 0.289911 0.063 Uiso 1 1 calc R U . . .
C92 C 0.3578(5) 0.9825(4) 0.3682(5) 0.0548(15) Uani 1 1 d . . . . .
H92 H 0.371472 1.056285 0.392557 0.066 Uiso 1 1 calc R U . . .
C93 C 0.4430(5) 0.9314(4) 0.3927(4) 0.0432(12) Uani 1 1 d . . . . .
H93 H 0.515881 0.969388 0.435824 0.052 Uiso 1 1 calc R U . . .
C94 C 0.4196(4) 0.8242(4) 0.3530(3) 0.0353(10) Uani 1 1 d . . . . .
H94 H 0.478597 0.789272 0.368138 0.042 Uiso 1 1 calc R U . . .
C100 C 0.2797(5) 1.0073(4) 0.5660(5) 0.0495(14) Uani 1 1 d . . . . .
H100 H 0.233901 0.939811 0.528752 0.059 Uiso 1 1 calc R U . . .
C101 C 0.2297(5) 1.0917(4) 0.5799(4) 0.0494(14) Uani 1 1 d . . . . .
H101 H 0.151784 1.082503 0.553740 0.059 Uiso 1 1 calc R U . . .
C102 C 0.2940(5) 1.1883(4) 0.6318(4) 0.0490(14) Uani 1 1 d . . . . .
H102 H 0.261736 1.248166 0.643337 0.059 Uiso 1 1 calc R U . . .
C103 C 0.4062(6) 1.1988(4) 0.6677(5) 0.0558(16) Uani 1 1 d . . . . .
H103 H 0.453103 1.265718 0.702655 0.067 Uiso 1 1 calc R U . . .
C104 C 0.4494(5) 1.1092(4) 0.6515(4) 0.0460(13) Uani 1 1 d . . . . .
H104 H 0.527224 1.116949 0.678043 0.055 Uiso 1 1 calc R U . . .
C105 C 0.1743(5) 0.9046(7) 0.7044(5) 0.075(2) Uani 1 1 d . . . . .
H105 H 0.231464 0.932985 0.693047 0.090 Uiso 1 1 calc R U . . .
C106 C 0.0809(6) 0.9459(7) 0.6899(7) 0.091(3) Uani 1 1 d . . . . .
H106 H 0.074656 1.001123 0.669283 0.110 Uiso 1 1 calc R U . . .
C107 C -0.0033(5) 0.9064(6) 0.7057(5) 0.0649(18) Uani 1 1 d . . . . .
H107 H -0.068605 0.933710 0.696794 0.078 Uiso 1 1 calc R U . . .
C108 C 0.0102(5) 0.8271(5) 0.7343(5) 0.0567(16) Uani 1 1 d . . . . .
H108 H -0.046181 0.796541 0.745166 0.068 Uiso 1 1 calc R U . . .
C109 C 0.1071(5) 0.7918(5) 0.7473(5) 0.0589(16) Uani 1 1 d . . . . .
H109 H 0.115528 0.736753 0.768219 0.071 Uiso 1 1 calc R U . . .
C110 C 0.3507(5) 0.6640(5) 0.9177(5) 0.0567(16) Uani 1 1 d . . . . .
H110 H 0.352197 0.600665 0.868448 0.068 Uiso 1 1 calc R U . . .
C111 C 0.3450(5) 0.6613(6) 1.0009(5) 0.0597(17) Uani 1 1 d . . . . .
H111 H 0.341160 0.597777 1.008238 0.072 Uiso 1 1 calc R U . . .
C112 C 0.3448(5) 0.7527(7) 1.0735(5) 0.0653(19) Uani 1 1 d . . . . .
H112 H 0.342858 0.754415 1.133063 0.078 Uiso 1 1 calc R U . . .
C113 C 0.3476(6) 0.8406(7) 1.0579(4) 0.069(2) Uani 1 1 d . . . . .
H113 H 0.348147 0.905284 1.106723 0.083 Uiso 1 1 calc R U . . .
C114 C 0.3496(6) 0.8346(6) 0.9703(5) 0.0638(18) Uani 1 1 d . . . . .
H114 H 0.347284 0.896175 0.959286 0.077 Uiso 1 1 calc R U . . .
N8 N 0.0692(19) 0.3070(18) 0.7295(12) 0.066(4) Uani 0.52(2) 1 d . U P B 1
C66 C 0.1061(17) 0.3904(17) 0.7248(15) 0.065(4) Uani 0.52(2) 1 d . U P B 1
H66 H 0.152941 0.446979 0.785112 0.078 Uiso 0.52(2) 1 calc R U P B 1
C67 C 0.0814(19) 0.4018(17) 0.6381(19) 0.061(4) Uani 0.52(2) 1 d . U P B 1
H67 H 0.108433 0.464544 0.637404 0.073 Uiso 0.52(2) 1 calc R U P B 1
C68 C 0.015(2) 0.317(2) 0.5520(17) 0.064(5) Uani 0.52(2) 1 d . U P B 1
H68 H -0.003307 0.321488 0.490373 0.077 Uiso 0.52(2) 1 calc R U P B 1
C69 C -0.0259(17) 0.2252(19) 0.5518(14) 0.063(5) Uani 0.52(2) 1 d . U P B 1
H69 H -0.072026 0.166013 0.493643 0.075 Uiso 0.52(2) 1 calc R U P B 1
C70 C 0.0083(18) 0.2302(16) 0.6461(15) 0.055(4) Uani 0.52(2) 1 d . U P B 1
H70 H -0.016094 0.168894 0.650551 0.066 Uiso 0.52(2) 1 calc R U P B 1
N14 N -0.0840(5) 0.9774(5) 0.3858(5) 0.0818(19) Uani 1 1 d . . . . .
C95 C -0.0740(6) 0.8767(7) 0.3706(6) 0.079(2) Uani 1 1 d . . . . .
H95 H -0.069209 0.854711 0.421118 0.094 Uiso 1 1 calc R U . . .
C96 C -0.0706(5) 0.8057(6) 0.2831(5) 0.0691(19) Uani 1 1 d . . . . .
H96 H -0.064208 0.736152 0.273880 0.083 Uiso 1 1 calc R U . . .
C97 C -0.0768(6) 0.8384(6) 0.2104(5) 0.0678(19) Uani 1 1 d . . . . .
H97 H -0.073296 0.791978 0.150691 0.081 Uiso 1 1 calc R U . . .
C98 C -0.0882(7) 0.9407(6) 0.2256(6) 0.075(2) Uani 1 1 d . . . . .
H98 H -0.092195 0.964382 0.176212 0.090 Uiso 1 1 calc R U . . .
C99 C -0.0934(6) 1.0053(6) 0.3104(6) 0.080(2) Uani 1 1 d . . . . .
H99 H -0.104206 1.073641 0.318212 0.096 Uiso 1 1 calc R U . . .
N8A N 0.0704(18) 0.2725(15) 0.7135(12) 0.068(5) Uani 0.48(2) 1 d G U P B 2
C70A C 0.0045(15) 0.2159(9) 0.6133(14) 0.061(5) Uani 0.48(2) 1 d G U P B 2
H70A H -0.033135 0.146641 0.590065 0.074 Uiso 0.48(2) 1 calc R U P B 2
C69A C -0.0064(13) 0.2606(16) 0.5470(8) 0.057(5) Uani 0.48(2) 1 d G U P B 2
H69A H -0.051494 0.221918 0.478551 0.068 Uiso 0.48(2) 1 calc R U P B 2
C68A C 0.0486(14) 0.3620(17) 0.5810(15) 0.056(4) Uani 0.48(2) 1 d G U P B 2
H68A H 0.041128 0.392515 0.535755 0.067 Uiso 0.48(2) 1 calc R U P B 2
C67A C 0.1145(13) 0.4186(9) 0.6813(17) 0.059(4) Uani 0.48(2) 1 d G U P B 2
H67A H 0.152110 0.487837 0.704475 0.071 Uiso 0.48(2) 1 calc R U P B 2
C66A C 0.1254(16) 0.3739(14) 0.7475(9) 0.071(6) Uani 0.48(2) 1 d G U P B 2
H66A H 0.170470 0.412561 0.815991 0.086 Uiso 0.48(2) 1 calc R U P B 2
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'
Na Na 0.0362 0.0249 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 4 3 0.0603
-17 -2 2 0.0216
2 -18 -1 0.1120
-1 -20 9 0.1173
-7 0 21 0.1309
-4 15 7 0.1504
1 20 -8 0.1515
18 2 -14 0.1364
7 -6 -17 0.2054
-14 0 -6 0.0575
17 -5 -11 0.1445
-12 5 -11 0.0719
16 -8 4 0.0468
-8 14 -14 0.1246
11 -16 -1 0.1023
8 -14 14 0.1137
19 1 -10 0.1043
14 6 2 0.0706
16 -3 4 0.0290
11 11 -21 0.1714
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
N6 Fe1 N5 81.36(14) . . ?
N6 Fe1 O5 172.36(13) . . ?
N5 Fe1 O5 91.76(13) . . ?
N6 Fe1 O1 99.25(12) . . ?
N5 Fe1 O1 106.24(12) . . ?
O5 Fe1 O1 85.82(11) . . ?
N6 Fe1 N1 79.13(13) . . ?
N5 Fe1 N1 158.57(13) . . ?
O5 Fe1 N1 107.09(12) . . ?
O1 Fe1 N1 85.68(12) . . ?
N6 Fe1 Fe2 80.12(10) . . ?
N5 Fe1 Fe2 114.33(10) . . ?
O5 Fe1 Fe2 99.88(8) . . ?
O1 Fe1 Fe2 138.72(8) . . ?
N1 Fe1 Fe2 53.42(8) . . ?
N6 Fe1 Fe3 128.31(10) . . ?
N5 Fe1 Fe3 91.20(9) . . ?
O5 Fe1 Fe3 48.03(7) . . ?
O1 Fe1 Fe3 131.56(8) . . ?
N1 Fe1 Fe3 93.94(8) . . ?
Fe2 Fe1 Fe3 56.71(2) . . ?
N6 Fe1 Na5 87.38(11) . . ?
N5 Fe1 Na5 56.94(10) . . ?
O5 Fe1 Na5 91.67(9) . . ?
O1 Fe1 Na5 49.50(9) . . ?
N1 Fe1 Na5 130.35(9) . . ?
Fe2 Fe1 Na5 165.99(5) . . ?
Fe3 Fe1 Na5 129.99(4) . . ?
N6 Fe1 Na4 136.60(10) . . ?
N5 Fe1 Na4 129.20(11) . . ?
O5 Fe1 Na4 50.85(9) . . ?
O1 Fe1 Na4 47.83(9) . . ?
N1 Fe1 Na4 71.98(10) . . ?
Fe2 Fe1 Na4 106.05(4) . . ?
Fe3 Fe1 Na4 86.04(4) . . ?
Na5 Fe1 Na4 87.37(5) . . ?
O6 Fe2 N2 146.94(13) . . ?
O6 Fe2 N1 117.19(12) . . ?
N2 Fe2 N1 80.11(12) . . ?
O6 Fe2 N3 92.94(11) . . ?
N2 Fe2 N3 73.29(12) . . ?
N1 Fe2 N3 149.86(12) . . ?
O6 Fe2 Fe1 111.00(9) . . ?
N2 Fe2 Fe1 102.04(10) . . ?
N1 Fe2 Fe1 56.55(9) . . ?
N3 Fe2 Fe1 115.41(8) . . ?
O6 Fe2 Fe3 128.42(9) . . ?
N2 Fe2 Fe3 64.87(10) . . ?
N1 Fe2 Fe3 105.02(10) . . ?
N3 Fe2 Fe3 50.63(8) . . ?
Fe1 Fe2 Fe3 68.78(2) . . ?
O6 Fe2 Na6 37.43(9) . . ?
N2 Fe2 Na6 151.14(10) . . ?
N1 Fe2 Na6 126.16(9) . . ?
N3 Fe2 Na6 78.12(8) . . ?
Fe1 Fe2 Na6 86.58(4) . . ?
Fe3 Fe2 Na6 93.83(4) . . ?
O2 Fe3 N4 124.68(13) . . ?
O2 Fe3 N3 104.93(12) . . ?
N4 Fe3 N3 78.30(13) . . ?
O2 Fe3 O5 92.38(11) . . ?
N4 Fe3 O5 105.08(12) . . ?
N3 Fe3 O5 156.44(12) . . ?
O2 Fe3 Fe2 132.14(8) . . ?
N4 Fe3 Fe2 97.70(10) . . ?
N3 Fe3 Fe2 59.24(9) . . ?
O5 Fe3 Fe2 97.29(8) . . ?
O2 Fe3 Fe1 134.94(8) . . ?
N4 Fe3 Fe1 90.13(10) . . ?
N3 Fe3 Fe1 110.03(9) . . ?
O5 Fe3 Fe1 47.43(8) . . ?
Fe2 Fe3 Fe1 54.51(2) . . ?
O2 Fe3 Na2 55.95(9) . . ?
N4 Fe3 Na2 70.92(11) . . ?
N3 Fe3 Na2 80.53(10) . . ?
O5 Fe3 Na2 122.84(9) . . ?
Fe2 Fe3 Na2 139.76(5) . . ?
Fe1 Fe3 Na2 156.39(5) . . ?
O2 Fe3 Na3 39.53(8) . . ?
N4 Fe3 Na3 101.65(11) . . ?
N3 Fe3 Na3 136.56(9) . . ?
O5 Fe3 Na3 66.37(8) . . ?
Fe2 Fe3 Na3 157.33(4) . . ?
Fe1 Fe3 Na3 113.41(4) . . ?
Na2 Fe3 Na3 59.47(5) . . ?
O3 Na1 N9 123.19(14) . . ?
O3 Na1 N10 87.54(14) . . ?
N9 Na1 N10 92.32(17) . . ?
O3 Na1 C22 87.19(12) . . ?
N9 Na1 C22 116.05(17) . . ?
N10 Na1 C22 148.84(15) . . ?
O3 Na1 C23 116.32(13) . . ?
N9 Na1 C23 98.08(16) . . ?
N10 Na1 C23 141.21(15) . . ?
C22 Na1 C23 29.15(12) . . ?
O3 Na1 C20 26.37(11) . . ?
N9 Na1 C20 107.24(15) . . ?
N10 Na1 C20 110.16(15) . . ?
C22 Na1 C20 74.99(12) . . ?
C23 Na1 C20 102.20(13) . . ?
O3 Na1 C21 70.77(11) . . ?
N9 Na1 C21 144.50(17) . . ?
N10 Na1 C21 122.25(14) . . ?
C22 Na1 C21 28.46(11) . . ?
C23 Na1 C21 50.56(12) . . ?
C20 Na1 C21 70.55(11) . . ?
O3 Na1 C24 127.89(13) . . ?
N9 Na1 C24 103.75(15) . . ?
N10 Na1 C24 113.75(15) . . ?
C22 Na1 C24 49.68(12) . . ?
C23 Na1 C24 27.46(12) . . ?
C20 Na1 C24 124.14(13) . . ?
C21 Na1 C24 57.49(11) . . ?
O3 Na1 C25 109.48(12) . . ?
N9 Na1 C25 126.88(15) . . ?
N10 Na1 C25 96.48(14) . . ?
C22 Na1 C25 56.86(12) . . ?
C23 Na1 C25 48.17(12) . . ?
C20 Na1 C25 118.11(12) . . ?
C21 Na1 C25 48.32(11) . . ?
C24 Na1 C25 26.85(12) . . ?
O3 Na1 C26 83.31(11) . . ?
N9 Na1 C26 151.57(15) . . ?
N10 Na1 C26 99.55(14) . . ?
C22 Na1 C26 49.33(11) . . ?
C23 Na1 C26 57.19(12) . . ?
C20 Na1 C26 92.83(11) . . ?
C21 Na1 C26 27.85(10) . . ?
C24 Na1 C26 47.82(11) . . ?
C25 Na1 C26 26.45(10) . . ?
O3 Na1 Na2 39.71(8) . . ?
N9 Na1 Na2 144.78(14) . . ?
N10 Na1 Na2 61.86(11) . . ?
C22 Na1 Na2 95.87(11) . . ?
C23 Na1 Na2 117.09(11) . . ?
C20 Na1 Na2 65.36(10) . . ?
C21 Na1 Na2 68.32(9) . . ?
C24 Na1 Na2 108.42(10) . . ?
C25 Na1 Na2 82.23(10) . . ?
C26 Na1 Na2 62.06(9) . . ?
O3 Na2 O4 166.93(16) . . ?
O3 Na2 N11 93.08(15) . . ?
O4 Na2 N11 99.90(16) . . ?
O3 Na2 O2 100.72(12) . . ?
O4 Na2 O2 79.20(12) . . ?
N11 Na2 O2 97.66(15) . . ?
O3 Na2 Fe3 96.79(10) . . ?
O4 Na2 Fe3 74.17(10) . . ?
N11 Na2 Fe3 140.22(14) . . ?
O2 Na2 Fe3 42.64(7) . . ?
O3 Na2 C29 148.78(15) . . ?
O4 Na2 C29 24.10(12) . . ?
N11 Na2 C29 105.04(15) . . ?
O2 Na2 C29 101.77(12) . . ?
Fe3 Na2 C29 85.47(10) . . ?
O3 Na2 N4 100.12(12) . . ?
O4 Na2 N4 66.86(12) . . ?
N11 Na2 N4 166.68(15) . . ?
O2 Na2 N4 81.72(10) . . ?
Fe3 Na2 N4 40.08(7) . . ?
C29 Na2 N4 62.35(11) . . ?
O3 Na2 C13 80.92(12) . . ?
O4 Na2 C13 102.00(13) . . ?
N11 Na2 C13 83.33(15) . . ?
O2 Na2 C13 25.20(9) . . ?
Fe3 Na2 C13 60.57(8) . . ?
C29 Na2 C13 125.67(12) . . ?
N4 Na2 C13 100.42(11) . . ?
O3 Na2 Na3 143.63(12) . . ?
O4 Na2 Na3 42.10(9) . . ?
N11 Na2 Na3 80.64(13) . . ?
O2 Na2 Na3 45.80(8) . . ?
Fe3 Na2 Na3 68.76(5) . . ?
C29 Na2 Na3 65.87(10) . . ?
N4 Na2 Na3 89.66(9) . . ?
C13 Na2 Na3 62.82(9) . . ?
O3 Na2 Na1 41.85(9) . . ?
O4 Na2 Na1 129.80(11) . . ?
N11 Na2 Na1 110.49(13) . . ?
O2 Na2 Na1 131.91(10) . . ?
Fe3 Na2 Na1 102.30(7) . . ?
C29 Na2 Na1 107.15(11) . . ?
N4 Na2 Na1 78.88(9) . . ?
C13 Na2 Na1 119.98(10) . . ?
Na3 Na2 Na1 168.49(8) . . ?
O4 Na3 O2 84.37(13) . . ?
O4 Na3 N12 96.60(15) . . ?
O2 Na3 N12 158.70(15) . . ?
O4 Na3 N13 168.60(15) . . ?
O2 Na3 N13 94.53(13) . . ?
N12 Na3 N13 88.55(15) . . ?
O4 Na3 C36 95.17(13) . . ?
O2 Na3 C36 103.04(13) . . ?
N12 Na3 C36 98.07(15) . . ?
N13 Na3 C36 73.98(14) . . ?
O4 Na3 C35 74.36(12) . . ?
O2 Na3 C35 84.68(12) . . ?
N12 Na3 C35 116.15(15) . . ?
N13 Na3 C35 94.23(13) . . ?
C36 Na3 C35 26.51(11) . . ?
O4 Na3 Na2 44.41(10) . . ?
O2 Na3 Na2 49.53(9) . . ?
N12 Na3 Na2 118.63(13) . . ?
N13 Na3 Na2 140.07(12) . . ?
C36 Na3 Na2 124.69(11) . . ?
C35 Na3 Na2 98.19(10) . . ?
O4 Na3 Fe3 63.55(11) . . ?
O2 Na3 Fe3 33.52(7) . . ?
N12 Na3 Fe3 159.30(12) . . ?
N13 Na3 Fe3 109.96(11) . . ?
C36 Na3 Fe3 79.08(10) . . ?
C35 Na3 Fe3 55.20(9) . . ?
Na2 Na3 Fe3 51.77(5) . . ?
O1 Na4 O5 75.35(10) . . ?
O1 Na4 N15 100.12(14) . . ?
O5 Na4 N15 133.56(15) . . ?
O1 Na4 C1 85.90(12) . . ?
O5 Na4 C1 90.14(12) . . ?
N15 Na4 C1 136.14(15) . . ?
O1 Na4 C2 91.83(12) . . ?
O5 Na4 C2 118.98(13) . . ?
N15 Na4 C2 107.25(15) . . ?
C1 Na4 C2 28.90(11) . . ?
O1 Na4 C35 73.13(11) . . ?
O5 Na4 C35 25.59(10) . . ?
N15 Na4 C35 108.19(15) . . ?
C1 Na4 C35 115.04(13) . . ?
C2 Na4 C35 143.36(13) . . ?
O1 Na4 C36 88.31(13) . . ?
O5 Na4 C36 49.70(12) . . ?
N15 Na4 C36 84.38(15) . . ?
C1 Na4 C36 139.44(13) . . ?
C2 Na4 C36 168.14(13) . . ?
C35 Na4 C36 26.52(11) . . ?
O1 Na4 C56 23.76(10) . . ?
O5 Na4 C56 97.24(12) . . ?
N15 Na4 C56 91.78(14) . . ?
C1 Na4 C56 76.51(12) . . ?
C2 Na4 C56 73.00(12) . . ?
C35 Na4 C56 96.86(12) . . ?
C36 Na4 C56 109.73(13) . . ?
O1 Na4 Fe1 43.76(8) . . ?
O5 Na4 Fe1 42.09(7) . . ?
N15 Na4 Fe1 141.93(12) . . ?
C1 Na4 Fe1 65.30(9) . . ?
C2 Na4 Fe1 88.72(10) . . ?
C35 Na4 Fe1 57.14(9) . . ?
C36 Na4 Fe1 83.18(10) . . ?
C56 Na4 Fe1 59.45(8) . . ?
O1 Na5 N17 131.27(18) . . ?
O1 Na5 N16 112.99(16) . . ?
N17 Na5 N16 86.95(17) . . ?
O1 Na5 N5 83.87(11) . . ?
N17 Na5 N5 106.31(15) . . ?
N16 Na5 N5 143.56(16) . . ?
O1 Na5 C56 24.41(10) . . ?
N17 Na5 C56 107.89(17) . . ?
N16 Na5 C56 110.00(16) . . ?
N5 Na5 C56 98.17(12) . . ?
O1 Na5 Fe1 43.99(7) . . ?
N17 Na5 Fe1 126.01(14) . . ?
N16 Na5 Fe1 146.74(14) . . ?
N5 Na5 Fe1 40.02(8) . . ?
C56 Na5 Fe1 59.74(8) . . ?
O1 Na5 C40 89.29(11) . . ?
N17 Na5 C40 134.07(17) . . ?
N16 Na5 C40 96.43(15) . . ?
N5 Na5 C40 49.95(11) . . ?
C56 Na5 C40 113.62(12) . . ?
Fe1 Na5 C40 65.09(8) . . ?
O6 Na6 N7 109.58(16) . . ?
O6 Na6 C26 94.72(12) . . ?
N7 Na6 C26 127.43(15) . . ?
O6 Na6 C46 79.45(12) . . ?
N7 Na6 C46 115.89(14) . . ?
C26 Na6 C46 113.96(13) . . ?
O6 Na6 C41 99.92(13) . . ?
N7 Na6 C41 126.73(15) . . ?
C26 Na6 C41 91.60(13) . . ?
C46 Na6 C41 29.28(11) . . ?
O6 Na6 C25 119.24(12) . . ?
N7 Na6 C25 102.45(14) . . ?
C26 Na6 C25 28.39(11) . . ?
C46 Na6 C25 128.68(14) . . ?
C41 Na6 C25 100.10(13) . . ?
O6 Na6 C21 70.74(11) . . ?
N7 Na6 C21 120.39(15) . . ?
C26 Na6 C21 28.80(11) . . ?
C46 Na6 C21 122.18(13) . . ?
C41 Na6 C21 110.75(12) . . ?
C25 Na6 C21 48.51(11) . . ?
O6 Na6 Fe2 31.65(8) . . ?
N7 Na6 Fe2 140.94(13) . . ?
C26 Na6 Fe2 71.03(9) . . ?
C46 Na6 Fe2 71.92(9) . . ?
C41 Na6 Fe2 79.91(9) . . ?
C25 Na6 Fe2 99.22(9) . . ?
C21 Na6 Fe2 56.66(8) . . ?
C56 O1 Fe1 121.1(3) . . ?
C56 O1 Na4 112.7(2) . . ?
Fe1 O1 Na4 88.41(11) . . ?
C56 O1 Na5 109.3(2) . . ?
Fe1 O1 Na5 86.50(11) . . ?
Na4 O1 Na5 133.54(15) . . ?
C13 O2 Fe3 128.0(3) . . ?
C13 O2 Na3 125.0(2) . . ?
Fe3 O2 Na3 106.94(12) . . ?
C13 O2 Na2 103.2(2) . . ?
Fe3 O2 Na2 81.42(11) . . ?
Na3 O2 Na2 84.67(11) . . ?
C20 O3 Na2 153.2(3) . . ?
C20 O3 Na1 102.9(3) . . ?
Na2 O3 Na1 98.44(13) . . ?
C29 O4 Na3 153.6(3) . . ?
C29 O4 Na2 110.5(3) . . ?
Na3 O4 Na2 93.48(14) . . ?
C35 O5 Fe1 115.8(2) . . ?
C35 O5 Fe3 125.5(2) . . ?
Fe1 O5 Fe3 84.54(11) . . ?
C35 O5 Na4 105.0(2) . . ?
Fe1 O5 Na4 87.05(11) . . ?
Fe3 O5 Na4 127.15(14) . . ?
C49 O6 Fe2 112.4(2) . . ?
C49 O6 Na6 125.6(2) . . ?
Fe2 O6 Na6 110.92(14) . . ?
C1 N1 C54 117.8(3) . . ?
C1 N1 Fe2 112.2(2) . . ?
C54 N1 Fe2 123.9(2) . . ?
C1 N1 Fe1 122.6(3) . . ?
C54 N1 Fe1 101.2(2) . . ?
Fe2 N1 Fe1 70.03(10) . . ?
C6 N2 C7 120.0(3) . . ?
C6 N2 Fe2 116.5(2) . . ?
C7 N2 Fe2 117.9(2) . . ?
C21 N3 C14 120.0(3) . . ?
C21 N3 Fe3 116.2(2) . . ?
C14 N3 Fe3 122.9(2) . . ?
C21 N3 Fe2 113.2(2) . . ?
C14 N3 Fe2 96.1(2) . . ?
Fe3 N3 Fe2 70.13(9) . . ?
C26 N4 C27 115.3(3) . . ?
C26 N4 Fe3 116.5(3) . . ?
C27 N4 Fe3 127.8(3) . . ?
C26 N4 Na2 92.2(2) . . ?
C27 N4 Na2 115.3(2) . . ?
Fe3 N4 Na2 69.00(10) . . ?
C41 N5 C34 119.1(3) . . ?
C41 N5 Fe1 113.8(3) . . ?
C34 N5 Fe1 123.6(2) . . ?
C41 N5 Na5 103.0(2) . . ?
C34 N5 Na5 102.2(2) . . ?
Fe1 N5 Na5 83.05(12) . . ?
C46 N6 C47 124.1(3) . . ?
C46 N6 Fe1 116.1(3) . . ?
C47 N6 Fe1 119.7(2) . . ?
C65 N7 C61 115.8(5) . . ?
C65 N7 Na6 114.9(4) . . ?
C61 N7 Na6 129.4(4) . . ?
C71 N9 C75 115.6(5) . . ?
C71 N9 Na1 121.3(4) . . ?
C75 N9 Na1 122.1(4) . . ?
C9CA N10 C76 116.1(5) . . ?
C9CA N10 Na1 134.0(4) . . ?
C76 N10 Na1 107.8(4) . . ?
C84B N11 C80B 111.8(11) . . ?
C80A N11 C84A 120.0 . . ?
C84B N11 Na2 131.8(8) . . ?
C80B N11 Na2 114.1(8) . . ?
C80A N11 Na2 112.4(4) . . ?
C84A N11 Na2 127.6(4) . . ?
N11 C80A C81A 120.0 . . ?
C82A C81A C80A 120.0 . . ?
C81A C82A C83A 120.0 . . ?
C82A C83A C84A 120.0 . . ?
C83A C84A N11 120.0 . . ?
C89 N12 C85 116.0(4) . . ?
C89 N12 Na3 110.6(3) . . ?
C85 N12 Na3 132.1(3) . . ?
C90 N13 C94 116.9(4) . . ?
C90 N13 Na3 126.0(3) . . ?
C94 N13 Na3 112.6(3) . . ?
C104 N15 C100 115.6(5) . . ?
C104 N15 Na4 115.5(4) . . ?
C100 N15 Na4 128.7(3) . . ?
C105 N16 C109 115.3(5) . . ?
C105 N16 Na5 121.0(4) . . ?
C109 N16 Na5 123.7(4) . . ?
C114 N17 C110 114.9(5) . . ?
C114 N17 Na5 118.9(4) . . ?
C110 N17 Na5 126.1(4) . . ?
N1 C1 C2 125.9(3) . . ?
N1 C1 C6 115.9(3) . . ?
C2 C1 C6 118.2(3) . . ?
N1 C1 Na4 94.6(2) . . ?
C2 C1 Na4 81.7(2) . . ?
C6 C1 Na4 96.2(2) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 Na4 103.1(3) . . ?
C1 C2 Na4 69.4(2) . . ?
C4 C3 C2 119.6(4) . . ?
C3 C4 C5 120.2(4) . . ?
C6 C5 C4 121.7(4) . . ?
N2 C6 C5 126.5(3) . . ?
N2 C6 C1 114.7(3) . . ?
C5 C6 C1 118.6(3) . . ?
N2 C7 C8 117.0(3) . . ?
N2 C7 C14 105.2(3) . . ?
C8 C7 C14 115.0(3) . . ?
C9 C8 C13 118.4(3) . . ?
C9 C8 C7 116.3(3) . . ?
C13 C8 C7 125.3(3) . . ?
C10 C9 C8 123.0(4) . . ?
N10 C9CA C79 123.9(6) . . ?
C9 C10 C11 118.6(4) . . ?
C10 C11 C12 119.9(4) . . ?
C11 C12 C13 121.8(4) . . ?
O2 C13 C12 117.8(4) . . ?
O2 C13 C8 124.0(3) . . ?
C12 C13 C8 118.2(3) . . ?
O2 C13 Na2 51.59(18) . . ?
C12 C13 Na2 102.6(3) . . ?
C8 C13 Na2 114.1(2) . . ?
N3 C14 C15 118.2(3) . . ?
N3 C14 C7 106.7(3) . . ?
C15 C14 C7 111.3(3) . . ?
C16 C15 C20 119.4(3) . . ?
C16 C15 C14 115.1(3) . . ?
C20 C15 C14 125.4(3) . . ?
C17 C16 C15 123.2(4) . . ?
C18 C17 C16 117.7(4) . . ?
C17 C18 C19 120.7(4) . . ?
C18 C19 C20 123.2(4) . . ?
O3 C20 C15 124.6(3) . . ?
O3 C20 C19 119.6(4) . . ?
C15 C20 C19 115.7(4) . . ?
O3 C20 Na1 50.8(2) . . ?
C15 C20 Na1 115.7(3) . . ?
C19 C20 Na1 102.4(3) . . ?
N3 C21 C22 126.3(4) . . ?
N3 C21 C26 114.2(3) . . ?
C22 C21 C26 119.5(4) . . ?
N3 C21 Na1 117.9(2) . . ?
C22 C21 Na1 70.9(2) . . ?
C26 C21 Na1 83.5(2) . . ?
N3 C21 Na6 111.6(2) . . ?
C22 C21 Na6 89.1(2) . . ?
C26 C21 Na6 66.4(2) . . ?
Na1 C21 Na6 129.30(14) . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 Na1 80.7(2) . . ?
C23 C22 Na1 76.6(2) . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 Na1 81.8(3) . . ?
C22 C23 Na1 74.3(2) . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 Na1 70.7(3) . . ?
C25 C24 Na1 81.1(3) . . ?
C24 C25 C26 121.8(4) . . ?
C24 C25 Na6 89.8(3) . . ?
C26 C25 Na6 69.2(2) . . ?
C24 C25 Na1 72.1(2) . . ?
C26 C25 Na1 78.3(2) . . ?
Na6 C25 Na1 126.11(15) . . ?
N4 C26 C25 128.1(4) . . ?
N4 C26 C21 114.8(3) . . ?
C25 C26 C21 117.1(4) . . ?
N4 C26 Na6 102.0(2) . . ?
C25 C26 Na6 82.4(2) . . ?
C21 C26 Na6 84.8(2) . . ?
N4 C26 Na1 126.0(3) . . ?
C25 C26 Na1 75.2(2) . . ?
C21 C26 Na1 68.7(2) . . ?
Na6 C26 Na1 131.15(16) . . ?
N4 C27 C28 114.9(3) . . ?
N4 C27 C34 114.5(3) . . ?
C28 C27 C34 112.3(3) . . ?
C33 C28 C29 118.8(4) . . ?
C33 C28 C27 118.1(4) . . ?
C29 C28 C27 123.1(4) . . ?
O4 C29 C30 122.2(4) . . ?
O4 C29 C28 122.1(4) . . ?
C30 C29 C28 115.7(4) . . ?
O4 C29 Na2 45.4(2) . . ?
C30 C29 Na2 115.8(3) . . ?
C28 C29 Na2 106.9(3) . . ?
C31 C30 C29 123.2(5) . . ?
C32 C31 C30 120.3(5) . . ?
C31 C32 C33 118.0(5) . . ?
C28 C33 C32 123.9(5) . . ?
N5 C34 C40 109.9(3) . . ?
N5 C34 C27 112.0(3) . . ?
C40 C34 C27 117.8(3) . . ?
O5 C35 C36 118.3(4) . . ?
O5 C35 C40 122.6(4) . . ?
C36 C35 C40 119.1(4) . . ?
O5 C35 Na4 49.43(18) . . ?
C36 C35 Na4 77.4(3) . . ?
C40 C35 Na4 148.1(3) . . ?
O5 C35 Na3 85.9(2) . . ?
C36 C35 Na3 72.6(2) . . ?
C40 C35 Na3 111.6(2) . . ?
Na4 C35 Na3 99.15(13) . . ?
C37 C36 C35 121.7(4) . . ?
C37 C36 Na3 107.8(3) . . ?
C35 C36 Na3 80.9(2) . . ?
C37 C36 Na4 147.8(3) . . ?
C35 C36 Na4 76.1(3) . . ?
Na3 C36 Na4 101.13(15) . . ?
C36 C37 C38 119.8(5) . . ?
C37 C38 C39 118.7(5) . . ?
C40 C39 C38 122.9(4) . . ?
C39 C40 C35 117.8(4) . . ?
C39 C40 C34 118.2(4) . . ?
C35 C40 C34 124.0(4) . . ?
C39 C40 Na5 98.0(3) . . ?
C35 C40 Na5 88.8(2) . . ?
C34 C40 Na5 81.0(2) . . ?
N5 C41 C42 127.7(4) . . ?
N5 C41 C46 114.2(3) . . ?
C42 C41 C46 118.1(4) . . ?
N5 C41 Na6 108.2(2) . . ?
C42 C41 Na6 87.4(3) . . ?
C46 C41 Na6 73.1(2) . . ?
C41 C42 C43 121.0(4) . . ?
C44 C43 C42 120.6(4) . . ?
C43 C44 C45 119.9(4) . . ?
C46 C45 C44 120.9(4) . . ?
N6 C46 C45 127.2(4) . . ?
N6 C46 C41 113.6(3) . . ?
C45 C46 C41 119.2(4) . . ?
N6 C46 Na6 102.0(2) . . ?
C45 C46 Na6 89.4(2) . . ?
C41 C46 Na6 77.6(2) . . ?
N6 C47 C48 118.7(3) . . ?
N6 C47 C54 104.1(3) . . ?
C48 C47 C54 111.2(3) . . ?
C53 C48 C49 117.7(4) . . ?
C53 C48 C47 115.9(4) . . ?
C49 C48 C47 126.1(4) . . ?
O6 C49 C50 119.0(4) . . ?
O6 C49 C48 123.1(4) . . ?
C50 C49 C48 117.9(4) . . ?
C51 C50 C49 122.4(4) . . ?
C50 C51 C52 120.2(4) . . ?
C53 C52 C51 117.7(4) . . ?
C52 C53 C48 124.1(4) . . ?
N1 C54 C55 117.5(3) . . ?
N1 C54 C47 108.1(3) . . ?
C55 C54 C47 108.9(3) . . ?
C60 C55 C56 119.0(4) . . ?
C60 C55 C54 116.0(4) . . ?
C56 C55 C54 125.0(3) . . ?
O1 C56 C57 118.5(4) . . ?
O1 C56 C55 123.4(4) . . ?
C57 C56 C55 118.1(4) . . ?
O1 C56 Na5 46.25(19) . . ?
C57 C56 Na5 92.7(3) . . ?
C55 C56 Na5 130.9(3) . . ?
O1 C56 Na4 43.57(18) . . ?
C57 C56 Na4 114.2(3) . . ?
C55 C56 Na4 109.3(2) . . ?
Na5 C56 Na4 88.04(12) . . ?
C58 C57 C56 121.3(5) . . ?
C59 C58 C57 120.6(4) . . ?
C58 C59 C60 118.4(4) . . ?
C55 C60 C59 122.5(5) . . ?
N7 C61 C62 123.7(6) . . ?
C61 C62 C63 119.1(6) . . ?
C62 C63 C64 118.9(6) . . ?
C63 C64 C65 118.1(6) . . ?
N7 C65 C64 124.4(6) . . ?
N9 C71 C72 123.9(5) . . ?
C71 C72 C73 119.3(5) . . ?
C72 C73 C74 117.3(5) . . ?
C75 C74 C73 119.3(6) . . ?
C74 C75 N9 124.6(6) . . ?
N10 C76 C77 124.0(6) . . ?
C76 C77 C78 119.0(6) . . ?
C77 C78 C79 117.9(6) . . ?
C9CA C79 C78 119.1(6) . . ?
N11 C80B C81B 126.4(13) . . ?
C82B C81B C80B 120.3(13) . . ?
C81B C82B C83B 116.9(13) . . ?
C82B C83B C84B 115.3(13) . . ?
N11 C84B C83B 129.3(14) . . ?
N12 C85 C86 124.1(5) . . ?
C85 C86 C87 118.1(5) . . ?
C86 C87 C88 119.4(5) . . ?
C89 C88 C87 119.0(5) . . ?
N12 C89 C88 123.4(5) . . ?
N13 C90 C91 124.2(5) . . ?
C90 C91 C92 118.3(6) . . ?
C93 C92 C91 118.8(5) . . ?
C94 C93 C92 118.5(5) . . ?
N13 C94 C93 123.5(5) . . ?
N15 C100 C101 124.2(5) . . ?
C102 C101 C100 118.5(6) . . ?
C101 C102 C103 119.2(5) . . ?
C102 C103 C104 118.3(5) . . ?
N15 C104 C103 124.1(6) . . ?
N16 C105 C106 124.3(6) . . ?
C107 C106 C105 119.2(7) . . ?
C108 C107 C106 117.6(6) . . ?
C107 C108 C109 118.6(6) . . ?
N16 C109 C108 125.0(6) . . ?
N17 C110 C111 124.7(6) . . ?
C110 C111 C112 118.3(7) . . ?
C113 C112 C111 118.3(6) . . ?
C112 C113 C114 119.0(7) . . ?
N17 C114 C113 124.7(7) . . ?
C70 N8 C66 116.6(16) . . ?
N8 C66 C67 124.0(17) . . ?
C66 C67 C68 116.2(17) . . ?
C67 C68 C69 122.6(18) . . ?
C70 C69 C68 111.9(19) . . ?
N8 C70 C69 128.7(19) . . ?
C99 N14 C95 117.2(7) . . ?
N14 C95 C96 122.1(8) . . ?
C97 C96 C95 118.6(7) . . ?
C96 C97 C98 119.3(7) . . ?
C99 C98 C97 119.7(8) . . ?
C98 C99 N14 123.1(8) . . ?
C70A N8A C66A 120.0 . . ?
N8A C70A C69A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C67A C66A N8A 120.0 . . ?
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
Fe1 N6 1.961(3) . ?
Fe1 N5 1.984(3) . ?
Fe1 O5 2.067(3) . ?
Fe1 O1 2.131(3) . ?
Fe1 N1 2.166(3) . ?
Fe1 Fe2 2.4405(7) . ?
Fe1 Fe3 2.7942(7) . ?
Fe1 Na5 3.0621(18) . ?
Fe1 Na4 3.0797(19) . ?
Fe2 O6 1.944(3) . ?
Fe2 N2 1.998(3) . ?
Fe2 N1 2.085(3) . ?
Fe2 N3 2.289(3) . ?
Fe2 Fe3 2.5054(9) . ?
Fe2 Na6 3.461(2) . ?
Fe3 O2 2.027(3) . ?
Fe3 N4 2.041(3) . ?
Fe3 N3 2.060(3) . ?
Fe3 O5 2.087(3) . ?
Fe3 Na2 2.960(2) . ?
Fe3 Na3 3.5116(19) . ?
Na1 O3 2.272(4) . ?
Na1 N9 2.457(5) . ?
Na1 N10 2.496(5) . ?
Na1 C22 2.778(4) . ?
Na1 C23 2.807(5) . ?
Na1 C20 2.859(4) . ?
Na1 C21 2.902(4) . ?
Na1 C24 2.943(5) . ?
Na1 C25 3.056(4) . ?
Na1 C26 3.095(4) . ?
Na1 Na2 3.368(3) . ?
Na2 O3 2.175(3) . ?
Na2 O4 2.275(4) . ?
Na2 N11 2.428(5) . ?
Na2 O2 2.480(3) . ?
Na2 C29 2.993(5) . ?
Na2 N4 2.996(4) . ?
Na2 C13 3.081(4) . ?
Na2 Na3 3.245(3) . ?
Na3 O4 2.180(4) . ?
Na3 O2 2.337(3) . ?
Na3 N12 2.457(4) . ?
Na3 N13 2.528(4) . ?
Na3 C36 2.990(5) . ?
Na3 C35 3.094(4) . ?
Na4 O1 2.284(3) . ?
Na4 O5 2.392(3) . ?
Na4 N15 2.413(4) . ?
Na4 C1 2.734(4) . ?
Na4 C2 2.890(5) . ?
Na4 C35 3.041(4) . ?
Na4 C36 3.057(5) . ?
Na4 C56 3.057(5) . ?
Na5 O1 2.333(3) . ?
Na5 N17 2.444(5) . ?
Na5 N16 2.458(5) . ?
Na5 N5 2.585(4) . ?
Na5 C56 3.047(5) . ?
Na5 C40 3.096(4) . ?
Na6 O6 2.252(3) . ?
Na6 N7 2.402(5) . ?
Na6 C26 2.769(4) . ?
Na6 C46 2.843(4) . ?
Na6 C41 2.902(4) . ?
Na6 C25 2.935(5) . ?
Na6 C21 3.008(4) . ?
O1 C56 1.335(5) . ?
O2 C13 1.347(4) . ?
O3 C20 1.303(5) . ?
O4 C29 1.304(5) . ?
O5 C35 1.360(5) . ?
O6 C49 1.334(5) . ?
N1 C1 1.401(5) . ?
N1 C54 1.474(5) . ?
N2 C6 1.380(5) . ?
N2 C7 1.468(4) . ?
N3 C21 1.369(5) . ?
N3 C14 1.450(5) . ?
N4 C26 1.367(5) . ?
N4 C27 1.460(5) . ?
N5 C41 1.388(5) . ?
N5 C34 1.464(5) . ?
N6 C46 1.365(5) . ?
N6 C47 1.457(5) . ?
N7 C65 1.329(7) . ?
N7 C61 1.335(7) . ?
N9 C71 1.332(7) . ?
N9 C75 1.361(7) . ?
N10 C9CA 1.320(6) . ?
N10 C76 1.350(7) . ?
N11 C84B 1.277(16) . ?
N11 C80B 1.284(15) . ?
N11 C80A 1.3900 . ?
N11 C84A 1.3900 . ?
C80A C81A 1.3900 . ?
C81A C82A 1.3900 . ?
C82A C83A 1.3900 . ?
C83A C84A 1.3900 . ?
N12 C89 1.346(6) . ?
N12 C85 1.355(6) . ?
N13 C90 1.330(6) . ?
N13 C94 1.341(6) . ?
N15 C104 1.317(6) . ?
N15 C100 1.347(7) . ?
N16 C105 1.314(8) . ?
N16 C109 1.324(7) . ?
N17 C114 1.316(7) . ?
N17 C110 1.341(8) . ?
C1 C2 1.411(5) . ?
C1 C6 1.439(5) . ?
C2 C3 1.396(6) . ?
C3 C4 1.383(6) . ?
C4 C5 1.397(6) . ?
C5 C6 1.394(5) . ?
C7 C8 1.525(5) . ?
C7 C14 1.571(5) . ?
C8 C9 1.393(5) . ?
C8 C13 1.412(5) . ?
C9 C10 1.386(6) . ?
C9CA C79 1.365(8) . ?
C10 C11 1.387(6) . ?
C11 C12 1.388(6) . ?
C12 C13 1.410(5) . ?
C14 C15 1.523(5) . ?
C15 C16 1.397(5) . ?
C15 C20 1.419(5) . ?
C16 C17 1.391(5) . ?
C17 C18 1.373(6) . ?
C18 C19 1.379(6) . ?
C19 C20 1.421(5) . ?
C21 C22 1.401(6) . ?
C21 C26 1.455(5) . ?
C22 C23 1.406(6) . ?
C23 C24 1.371(6) . ?
C24 C25 1.397(6) . ?
C25 C26 1.408(6) . ?
C27 C28 1.525(6) . ?
C27 C34 1.569(5) . ?
C28 C33 1.380(6) . ?
C28 C29 1.431(6) . ?
C29 C30 1.419(7) . ?
C30 C31 1.375(8) . ?
C31 C32 1.368(9) . ?
C32 C33 1.382(7) . ?
C34 C40 1.520(6) . ?
C35 C36 1.399(6) . ?
C35 C40 1.405(6) . ?
C36 C37 1.377(7) . ?
C37 C38 1.377(7) . ?
C38 C39 1.392(7) . ?
C39 C40 1.385(6) . ?
C41 C42 1.398(6) . ?
C41 C46 1.453(6) . ?
C42 C43 1.400(6) . ?
C43 C44 1.383(6) . ?
C44 C45 1.404(6) . ?
C45 C46 1.395(6) . ?
C47 C48 1.538(6) . ?
C47 C54 1.560(6) . ?
C48 C53 1.394(6) . ?
C48 C49 1.419(6) . ?
C49 C50 1.402(6) . ?
C50 C51 1.375(7) . ?
C51 C52 1.396(7) . ?
C52 C53 1.373(6) . ?
C54 C55 1.528(5) . ?
C55 C60 1.390(6) . ?
C55 C56 1.411(6) . ?
C56 C57 1.409(6) . ?
C57 C58 1.393(6) . ?
C58 C59 1.376(7) . ?
C59 C60 1.398(6) . ?
C61 C62 1.361(8) . ?
C62 C63 1.363(10) . ?
C63 C64 1.366(10) . ?
C64 C65 1.370(9) . ?
C71 C72 1.377(8) . ?
C72 C73 1.389(8) . ?
C73 C74 1.392(8) . ?
C74 C75 1.344(8) . ?
C76 C77 1.362(8) . ?
C77 C78 1.368(10) . ?
C78 C79 1.388(10) . ?
C80B C81B 1.385(16) . ?
C81B C82B 1.338(18) . ?
C82B C83B 1.37(2) . ?
C83B C84B 1.42(2) . ?
C85 C86 1.367(7) . ?
C86 C87 1.375(7) . ?
C87 C88 1.376(7) . ?
C88 C89 1.368(7) . ?
C90 C91 1.371(7) . ?
C91 C92 1.385(8) . ?
C92 C93 1.384(8) . ?
C93 C94 1.377(7) . ?
C100 C101 1.374(7) . ?
C101 C102 1.353(8) . ?
C102 C103 1.372(9) . ?
C103 C104 1.386(8) . ?
C105 C106 1.374(10) . ?
C106 C107 1.374(10) . ?
C107 C108 1.358(9) . ?
C108 C109 1.375(8) . ?
C110 C111 1.370(8) . ?
C111 C112 1.373(10) . ?
C112 C113 1.358(10) . ?
C113 C114 1.375(8) . ?
N8 C70 1.29(2) . ?
N8 C66 1.30(3) . ?
C66 C67 1.37(2) . ?
C67 C68 1.38(3) . ?
C68 C69 1.39(2) . ?
C69 C70 1.37(2) . ?
N14 C99 1.366(10) . ?
N14 C95 1.371(10) . ?
C95 C96 1.396(10) . ?
C96 C97 1.377(10) . ?
C97 C98 1.399(10) . ?
C98 C99 1.346(10) . ?
N8A C70A 1.3900 . ?
N8A C66A 1.3900 . ?
C70A C69A 1.3900 . ?
C69A C68A 1.3900 . ?
C68A C67A 1.3900 . ?
C67A C66A 1.3900 . ?
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
C84A N11 C80A C81A 0.0 . . . . ?
Na2 N11 C80A C81A -179.3(5) . . . . ?
N11 C80A C81A C82A 0.0 . . . . ?
C80A C81A C82A C83A 0.0 . . . . ?
C81A C82A C83A C84A 0.0 . . . . ?
C82A C83A C84A N11 0.0 . . . . ?
C80A N11 C84A C83A 0.0 . . . . ?
Na2 N11 C84A C83A 179.2(6) . . . . ?
C54 N1 C1 C2 -18.9(6) . . . . ?
Fe2 N1 C1 C2 -172.4(3) . . . . ?
Fe1 N1 C1 C2 107.8(4) . . . . ?
C54 N1 C1 C6 158.9(3) . . . . ?
Fe2 N1 C1 C6 5.4(4) . . . . ?
Fe1 N1 C1 C6 -74.4(4) . . . . ?
C54 N1 C1 Na4 -101.9(3) . . . . ?
Fe2 N1 C1 Na4 104.58(19) . . . . ?
Fe1 N1 C1 Na4 24.8(3) . . . . ?
N1 C1 C2 C3 177.3(4) . . . . ?
C6 C1 C2 C3 -0.5(6) . . . . ?
Na4 C1 C2 C3 -93.1(4) . . . . ?
N1 C1 C2 Na4 -89.6(4) . . . . ?
C6 C1 C2 Na4 92.6(3) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
Na4 C2 C3 C4 -74.3(4) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C7 N2 C6 C5 17.7(6) . . . . ?
Fe2 N2 C6 C5 170.8(3) . . . . ?
C7 N2 C6 C1 -158.7(3) . . . . ?
Fe2 N2 C6 C1 -5.6(4) . . . . ?
C4 C5 C6 N2 -177.0(4) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
N1 C1 C6 N2 -0.2(5) . . . . ?
C2 C1 C6 N2 177.8(4) . . . . ?
Na4 C1 C6 N2 -98.3(3) . . . . ?
N1 C1 C6 C5 -176.8(4) . . . . ?
C2 C1 C6 C5 1.1(6) . . . . ?
Na4 C1 C6 C5 85.0(4) . . . . ?
C6 N2 C7 C8 -69.7(4) . . . . ?
Fe2 N2 C7 C8 137.5(3) . . . . ?
C6 N2 C7 C14 161.3(3) . . . . ?
Fe2 N2 C7 C14 8.6(4) . . . . ?
N2 C7 C8 C9 139.8(4) . . . . ?
C14 C7 C8 C9 -96.0(4) . . . . ?
N2 C7 C8 C13 -38.7(5) . . . . ?
C14 C7 C8 C13 85.5(4) . . . . ?
C13 C8 C9 C10 0.5(6) . . . . ?
C7 C8 C9 C10 -178.1(4) . . . . ?
C76 N10 C9CA C79 2.5(8) . . . . ?
Na1 N10 C9CA C79 -158.6(5) . . . . ?
C8 C9 C10 C11 3.1(7) . . . . ?
C9 C10 C11 C12 -3.0(7) . . . . ?
C10 C11 C12 C13 -0.6(7) . . . . ?
Fe3 O2 C13 C12 173.4(3) . . . . ?
Na3 O2 C13 C12 -8.7(5) . . . . ?
Na2 O2 C13 C12 84.0(4) . . . . ?
Fe3 O2 C13 C8 -6.0(5) . . . . ?
Na3 O2 C13 C8 171.9(3) . . . . ?
Na2 O2 C13 C8 -95.3(4) . . . . ?
Fe3 O2 C13 Na2 89.4(3) . . . . ?
Na3 O2 C13 Na2 -92.8(2) . . . . ?
C11 C12 C13 O2 -175.4(4) . . . . ?
C11 C12 C13 C8 4.1(6) . . . . ?
C11 C12 C13 Na2 -122.4(4) . . . . ?
C9 C8 C13 O2 175.4(4) . . . . ?
C7 C8 C13 O2 -6.1(6) . . . . ?
C9 C8 C13 C12 -3.9(5) . . . . ?
C7 C8 C13 C12 174.5(4) . . . . ?
C9 C8 C13 Na2 116.7(3) . . . . ?
C7 C8 C13 Na2 -64.8(4) . . . . ?
C21 N3 C14 C15 50.0(5) . . . . ?
Fe3 N3 C14 C15 -118.5(3) . . . . ?
Fe2 N3 C14 C15 171.2(3) . . . . ?
C21 N3 C14 C7 176.2(3) . . . . ?
Fe3 N3 C14 C7 7.7(4) . . . . ?
Fe2 N3 C14 C7 -62.5(3) . . . . ?
N2 C7 C14 N3 41.0(4) . . . . ?
C8 C7 C14 N3 -89.2(4) . . . . ?
N2 C7 C14 C15 171.3(3) . . . . ?
C8 C7 C14 C15 41.1(4) . . . . ?
N3 C14 C15 C16 -150.5(4) . . . . ?
C7 C14 C15 C16 85.5(4) . . . . ?
N3 C14 C15 C20 31.7(5) . . . . ?
C7 C14 C15 C20 -92.3(4) . . . . ?
C20 C15 C16 C17 2.0(6) . . . . ?
C14 C15 C16 C17 -175.9(4) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C16 C17 C18 C19 -0.5(8) . . . . ?
C17 C18 C19 C20 -0.9(9) . . . . ?
Na2 O3 C20 C15 45.2(8) . . . . ?
Na1 O3 C20 C15 -96.8(4) . . . . ?
Na2 O3 C20 C19 -136.4(5) . . . . ?
Na1 O3 C20 C19 81.6(4) . . . . ?
Na2 O3 C20 Na1 141.9(6) . . . . ?
C16 C15 C20 O3 175.3(4) . . . . ?
C14 C15 C20 O3 -7.0(6) . . . . ?
C16 C15 C20 C19 -3.1(6) . . . . ?
C14 C15 C20 C19 174.6(4) . . . . ?
C16 C15 C20 Na1 116.7(3) . . . . ?
C14 C15 C20 Na1 -65.6(4) . . . . ?
C18 C19 C20 O3 -175.8(5) . . . . ?
C18 C19 C20 C15 2.7(7) . . . . ?
C18 C19 C20 Na1 -124.1(5) . . . . ?
C14 N3 C21 C22 13.6(6) . . . . ?
Fe3 N3 C21 C22 -177.1(3) . . . . ?
Fe2 N3 C21 C22 -98.7(4) . . . . ?
C14 N3 C21 C26 -167.8(3) . . . . ?
Fe3 N3 C21 C26 1.4(4) . . . . ?
Fe2 N3 C21 C26 79.8(3) . . . . ?
C14 N3 C21 Na1 -72.3(4) . . . . ?
Fe3 N3 C21 Na1 97.0(2) . . . . ?
Fe2 N3 C21 Na1 175.34(13) . . . . ?
C14 N3 C21 Na6 119.2(3) . . . . ?
Fe3 N3 C21 Na6 -71.5(3) . . . . ?
Fe2 N3 C21 Na6 6.9(3) . . . . ?
N3 C21 C22 C23 -179.2(4) . . . . ?
C26 C21 C22 C23 2.3(6) . . . . ?
Na1 C21 C22 C23 -68.2(3) . . . . ?
Na6 C21 C22 C23 64.3(4) . . . . ?
N3 C21 C22 Na1 -111.0(4) . . . . ?
C26 C21 C22 Na1 70.5(3) . . . . ?
Na6 C21 C22 Na1 132.53(12) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
Na1 C22 C23 C24 -70.4(4) . . . . ?
C21 C22 C23 Na1 70.4(3) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
Na1 C23 C24 C25 -66.7(4) . . . . ?
C22 C23 C24 Na1 66.4(4) . . . . ?
C23 C24 C25 C26 -1.8(6) . . . . ?
Na1 C24 C25 C26 -63.1(4) . . . . ?
C23 C24 C25 Na6 -67.0(4) . . . . ?
Na1 C24 C25 Na6 -128.36(12) . . . . ?
C23 C24 C25 Na1 61.3(4) . . . . ?
C27 N4 C26 C25 10.1(6) . . . . ?
Fe3 N4 C26 C25 -176.8(3) . . . . ?
Na2 N4 C26 C25 -109.3(4) . . . . ?
C27 N4 C26 C21 -169.3(3) . . . . ?
Fe3 N4 C26 C21 3.8(4) . . . . ?
Na2 N4 C26 C21 71.3(3) . . . . ?
C27 N4 C26 Na6 -79.6(3) . . . . ?
Fe3 N4 C26 Na6 93.5(2) . . . . ?
Na2 N4 C26 Na6 161.05(13) . . . . ?
C27 N4 C26 Na1 109.9(3) . . . . ?
Fe3 N4 C26 Na1 -77.0(3) . . . . ?
Na2 N4 C26 Na1 -9.5(3) . . . . ?
C24 C25 C26 N4 -175.4(4) . . . . ?
Na6 C25 C26 N4 -99.3(4) . . . . ?
Na1 C25 C26 N4 124.5(4) . . . . ?
C24 C25 C26 C21 4.0(6) . . . . ?
Na6 C25 C26 C21 80.1(3) . . . . ?
Na1 C25 C26 C21 -56.1(3) . . . . ?
C24 C25 C26 Na6 -76.1(4) . . . . ?
Na1 C25 C26 Na6 -136.21(13) . . . . ?
C24 C25 C26 Na1 60.1(4) . . . . ?
Na6 C25 C26 Na1 136.21(13) . . . . ?
N3 C21 C26 N4 -3.4(5) . . . . ?
C22 C21 C26 N4 175.3(3) . . . . ?
Na1 C21 C26 N4 -121.0(3) . . . . ?
Na6 C21 C26 N4 100.8(3) . . . . ?
N3 C21 C26 C25 177.2(3) . . . . ?
C22 C21 C26 C25 -4.2(5) . . . . ?
Na1 C21 C26 C25 59.5(3) . . . . ?
Na6 C21 C26 C25 -78.7(3) . . . . ?
N3 C21 C26 Na6 -104.2(3) . . . . ?
C22 C21 C26 Na6 74.5(3) . . . . ?
Na1 C21 C26 Na6 138.18(12) . . . . ?
N3 C21 C26 Na1 117.7(3) . . . . ?
C22 C21 C26 Na1 -63.7(3) . . . . ?
Na6 C21 C26 Na1 -138.18(12) . . . . ?
C26 N4 C27 C28 -89.6(4) . . . . ?
Fe3 N4 C27 C28 98.2(4) . . . . ?
Na2 N4 C27 C28 16.0(4) . . . . ?
C26 N4 C27 C34 138.1(4) . . . . ?
Fe3 N4 C27 C34 -34.1(5) . . . . ?
Na2 N4 C27 C34 -116.3(3) . . . . ?
N4 C27 C28 C33 131.2(4) . . . . ?
C34 C27 C28 C33 -95.5(5) . . . . ?
N4 C27 C28 C29 -47.9(5) . . . . ?
C34 C27 C28 C29 85.3(4) . . . . ?
Na3 O4 C29 C30 58.1(8) . . . . ?
Na2 O4 C29 C30 -95.9(4) . . . . ?
Na3 O4 C29 C28 -123.9(6) . . . . ?
Na2 O4 C29 C28 82.1(4) . . . . ?
Na3 O4 C29 Na2 153.9(8) . . . . ?
C33 C28 C29 O4 -177.7(4) . . . . ?
C27 C28 C29 O4 1.4(6) . . . . ?
C33 C28 C29 C30 0.4(6) . . . . ?
C27 C28 C29 C30 179.5(4) . . . . ?
C33 C28 C29 Na2 -130.2(4) . . . . ?
C27 C28 C29 Na2 48.9(4) . . . . ?
O4 C29 C30 C31 179.3(4) . . . . ?
C28 C29 C30 C31 1.2(7) . . . . ?
Na2 C29 C30 C31 127.4(4) . . . . ?
C29 C30 C31 C32 -2.6(8) . . . . ?
C30 C31 C32 C33 2.4(8) . . . . ?
C29 C28 C33 C32 -0.6(7) . . . . ?
C27 C28 C33 C32 -179.8(4) . . . . ?
C31 C32 C33 C28 -0.8(8) . . . . ?
C41 N5 C34 C40 156.3(3) . . . . ?
Fe1 N5 C34 C40 -46.0(4) . . . . ?
Na5 N5 C34 C40 43.7(3) . . . . ?
C41 N5 C34 C27 -70.8(4) . . . . ?
Fe1 N5 C34 C27 86.9(4) . . . . ?
Na5 N5 C34 C27 176.6(3) . . . . ?
N4 C27 C34 N5 -46.1(5) . . . . ?
C28 C27 C34 N5 -179.6(3) . . . . ?
N4 C27 C34 C40 82.7(4) . . . . ?
C28 C27 C34 C40 -50.8(5) . . . . ?
Fe1 O5 C35 C36 132.1(3) . . . . ?
Fe3 O5 C35 C36 -125.5(3) . . . . ?
Na4 O5 C35 C36 38.1(4) . . . . ?
Fe1 O5 C35 C40 -47.2(4) . . . . ?
Fe3 O5 C35 C40 55.3(5) . . . . ?
Na4 O5 C35 C40 -141.2(3) . . . . ?
Fe1 O5 C35 Na4 94.0(2) . . . . ?
Fe3 O5 C35 Na4 -163.5(3) . . . . ?
Fe1 O5 C35 Na3 -160.20(15) . . . . ?
Fe3 O5 C35 Na3 -57.8(2) . . . . ?
Na4 O5 C35 Na3 105.77(13) . . . . ?
O5 C35 C36 C37 -179.4(4) . . . . ?
C40 C35 C36 C37 -0.1(6) . . . . ?
Na4 C35 C36 C37 -150.7(4) . . . . ?
Na3 C35 C36 C37 105.4(4) . . . . ?
O5 C35 C36 Na3 75.3(3) . . . . ?
C40 C35 C36 Na3 -105.5(3) . . . . ?
Na4 C35 C36 Na3 103.95(11) . . . . ?
O5 C35 C36 Na4 -28.7(3) . . . . ?
C40 C35 C36 Na4 150.6(3) . . . . ?
Na3 C35 C36 Na4 -103.95(11) . . . . ?
C35 C36 C37 C38 0.5(8) . . . . ?
Na3 C36 C37 C38 90.6(5) . . . . ?
Na4 C36 C37 C38 -116.4(6) . . . . ?
C36 C37 C38 C39 -0.4(8) . . . . ?
C37 C38 C39 C40 0.0(8) . . . . ?
C38 C39 C40 C35 0.4(7) . . . . ?
C38 C39 C40 C34 177.3(4) . . . . ?
C38 C39 C40 Na5 93.3(5) . . . . ?
O5 C35 C40 C39 178.9(4) . . . . ?
C36 C35 C40 C39 -0.3(6) . . . . ?
Na4 C35 C40 C39 114.5(5) . . . . ?
Na3 C35 C40 C39 -81.8(4) . . . . ?
O5 C35 C40 C34 2.2(6) . . . . ?
C36 C35 C40 C34 -177.0(3) . . . . ?
Na4 C35 C40 C34 -62.2(7) . . . . ?
Na3 C35 C40 C34 101.5(4) . . . . ?
O5 C35 C40 Na5 80.5(3) . . . . ?
C36 C35 C40 Na5 -98.8(3) . . . . ?
Na4 C35 C40 Na5 16.1(5) . . . . ?
Na3 C35 C40 Na5 179.74(16) . . . . ?
N5 C34 C40 C39 -129.1(4) . . . . ?
C27 C34 C40 C39 101.0(4) . . . . ?
N5 C34 C40 C35 47.6(5) . . . . ?
C27 C34 C40 C35 -82.3(5) . . . . ?
N5 C34 C40 Na5 -34.8(3) . . . . ?
C27 C34 C40 Na5 -164.6(3) . . . . ?
C34 N5 C41 C42 -10.6(6) . . . . ?
Fe1 N5 C41 C42 -170.4(3) . . . . ?
Na5 N5 C41 C42 101.5(4) . . . . ?
C34 N5 C41 C46 169.7(3) . . . . ?
Fe1 N5 C41 C46 9.9(4) . . . . ?
Na5 N5 C41 C46 -78.2(3) . . . . ?
C34 N5 C41 Na6 90.5(3) . . . . ?
Fe1 N5 C41 Na6 -69.3(3) . . . . ?
Na5 N5 C41 Na6 -157.35(14) . . . . ?
N5 C41 C42 C43 -173.5(4) . . . . ?
C46 C41 C42 C43 6.1(6) . . . . ?
Na6 C41 C42 C43 75.4(4) . . . . ?
C41 C42 C43 C44 -3.1(7) . . . . ?
C42 C43 C44 C45 -1.6(7) . . . . ?
C43 C44 C45 C46 2.9(6) . . . . ?
C47 N6 C46 C45 1.1(6) . . . . ?
Fe1 N6 C46 C45 177.6(3) . . . . ?
C47 N6 C46 C41 -178.9(3) . . . . ?
Fe1 N6 C46 C41 -2.4(4) . . . . ?
C47 N6 C46 Na6 -97.4(3) . . . . ?
Fe1 N6 C46 Na6 79.2(3) . . . . ?
C44 C45 C46 N6 -179.8(4) . . . . ?
C44 C45 C46 C41 0.3(6) . . . . ?
C44 C45 C46 Na6 -75.2(4) . . . . ?
N5 C41 C46 N6 -5.0(5) . . . . ?
C42 C41 C46 N6 175.3(4) . . . . ?
Na6 C41 C46 N6 97.8(3) . . . . ?
N5 C41 C46 C45 175.0(3) . . . . ?
C42 C41 C46 C45 -4.7(5) . . . . ?
Na6 C41 C46 C45 -82.2(3) . . . . ?
N5 C41 C46 Na6 -102.8(3) . . . . ?
C42 C41 C46 Na6 77.5(3) . . . . ?
C46 N6 C47 C48 67.3(5) . . . . ?
Fe1 N6 C47 C48 -109.1(3) . . . . ?
C46 N6 C47 C54 -168.4(3) . . . . ?
Fe1 N6 C47 C54 15.2(4) . . . . ?
N6 C47 C48 C53 -159.4(3) . . . . ?
C54 C47 C48 C53 79.9(4) . . . . ?
N6 C47 C48 C49 26.2(6) . . . . ?
C54 C47 C48 C49 -94.4(5) . . . . ?
Fe2 O6 C49 C50 -122.0(3) . . . . ?
Na6 O6 C49 C50 97.6(4) . . . . ?
Fe2 O6 C49 C48 57.1(4) . . . . ?
Na6 O6 C49 C48 -83.3(4) . . . . ?
C53 C48 C49 O6 -178.4(4) . . . . ?
C47 C48 C49 O6 -4.1(6) . . . . ?
C53 C48 C49 C50 0.7(6) . . . . ?
C47 C48 C49 C50 175.0(4) . . . . ?
O6 C49 C50 C51 177.6(4) . . . . ?
C48 C49 C50 C51 -1.6(6) . . . . ?
C49 C50 C51 C52 1.6(7) . . . . ?
C50 C51 C52 C53 -0.7(7) . . . . ?
C51 C52 C53 C48 -0.1(7) . . . . ?
C49 C48 C53 C52 0.1(6) . . . . ?
C47 C48 C53 C52 -174.7(4) . . . . ?
C1 N1 C54 C55 68.3(5) . . . . ?
Fe2 N1 C54 C55 -141.5(3) . . . . ?
Fe1 N1 C54 C55 -68.2(3) . . . . ?
C1 N1 C54 C47 -168.1(3) . . . . ?
Fe2 N1 C54 C47 -17.9(4) . . . . ?
Fe1 N1 C54 C47 55.4(3) . . . . ?
N6 C47 C54 N1 -48.0(4) . . . . ?
C48 C47 C54 N1 80.9(4) . . . . ?
N6 C47 C54 C55 80.6(4) . . . . ?
C48 C47 C54 C55 -150.5(3) . . . . ?
N1 C54 C55 C60 -148.4(4) . . . . ?
C47 C54 C55 C60 88.5(4) . . . . ?
N1 C54 C55 C56 33.0(5) . . . . ?
C47 C54 C55 C56 -90.2(5) . . . . ?
Fe1 O1 C56 C57 -161.4(3) . . . . ?
Na4 O1 C56 C57 96.1(4) . . . . ?
Na5 O1 C56 C57 -63.6(4) . . . . ?
Fe1 O1 C56 C55 19.3(5) . . . . ?
Na4 O1 C56 C55 -83.3(4) . . . . ?
Na5 O1 C56 C55 117.1(4) . . . . ?
Fe1 O1 C56 Na5 -97.8(3) . . . . ?
Na4 O1 C56 Na5 159.7(3) . . . . ?
Fe1 O1 C56 Na4 102.5(3) . . . . ?
Na5 O1 C56 Na4 -159.7(3) . . . . ?
C60 C55 C56 O1 -179.8(4) . . . . ?
C54 C55 C56 O1 -1.2(6) . . . . ?
C60 C55 C56 C57 0.8(6) . . . . ?
C54 C55 C56 C57 179.5(4) . . . . ?
C60 C55 C56 Na5 -121.4(4) . . . . ?
C54 C55 C56 Na5 57.2(5) . . . . ?
C60 C55 C56 Na4 133.7(3) . . . . ?
C54 C55 C56 Na4 -47.7(4) . . . . ?
O1 C56 C57 C58 179.8(4) . . . . ?
C55 C56 C57 C58 -0.8(7) . . . . ?
Na5 C56 C57 C58 139.5(4) . . . . ?
Na4 C56 C57 C58 -131.4(4) . . . . ?
C56 C57 C58 C59 0.3(7) . . . . ?
C57 C58 C59 C60 0.1(7) . . . . ?
C56 C55 C60 C59 -0.5(6) . . . . ?
C54 C55 C60 C59 -179.2(4) . . . . ?
C58 C59 C60 C55 0.0(7) . . . . ?
C65 N7 C61 C62 -0.9(8) . . . . ?
Na6 N7 C61 C62 -179.1(5) . . . . ?
N7 C61 C62 C63 0.9(10) . . . . ?
C61 C62 C63 C64 -0.7(11) . . . . ?
C62 C63 C64 C65 0.7(10) . . . . ?
C61 N7 C65 C64 0.8(8) . . . . ?
Na6 N7 C65 C64 179.3(5) . . . . ?
C63 C64 C65 N7 -0.8(10) . . . . ?
C75 N9 C71 C72 -1.0(9) . . . . ?
Na1 N9 C71 C72 167.3(5) . . . . ?
N9 C71 C72 C73 0.4(9) . . . . ?
C71 C72 C73 C74 0.1(9) . . . . ?
C72 C73 C74 C75 0.0(9) . . . . ?
C73 C74 C75 N9 -0.7(10) . . . . ?
C71 N9 C75 C74 1.2(10) . . . . ?
Na1 N9 C75 C74 -167.0(5) . . . . ?
C9CA N10 C76 C77 -0.4(9) . . . . ?
Na1 N10 C76 C77 165.4(5) . . . . ?
N10 C76 C77 C78 -2.4(10) . . . . ?
C76 C77 C78 C79 3.0(10) . . . . ?
N10 C9CA C79 C78 -1.7(10) . . . . ?
C77 C78 C79 C9CA -1.1(10) . . . . ?
C84B N11 C80B C81B -2.4(19) . . . . ?
Na2 N11 C80B C81B 162.5(12) . . . . ?
N11 C80B C81B C82B 3(2) . . . . ?
C80B C81B C82B C83B -1(2) . . . . ?
C81B C82B C83B C84B 0(2) . . . . ?
C80B N11 C84B C83B 1(2) . . . . ?
Na2 N11 C84B C83B -160.6(13) . . . . ?
C82B C83B C84B N11 1(3) . . . . ?
C89 N12 C85 C86 0.5(8) . . . . ?
Na3 N12 C85 C86 -165.4(4) . . . . ?
N12 C85 C86 C87 -0.9(8) . . . . ?
C85 C86 C87 C88 0.4(8) . . . . ?
C86 C87 C88 C89 0.6(8) . . . . ?
C85 N12 C89 C88 0.5(8) . . . . ?
Na3 N12 C89 C88 169.4(4) . . . . ?
C87 C88 C89 N12 -1.0(8) . . . . ?
C94 N13 C90 C91 0.5(7) . . . . ?
Na3 N13 C90 C91 154.7(4) . . . . ?
N13 C90 C91 C92 -0.5(8) . . . . ?
C90 C91 C92 C93 -0.8(9) . . . . ?
C91 C92 C93 C94 2.0(8) . . . . ?
C90 N13 C94 C93 0.8(7) . . . . ?
Na3 N13 C94 C93 -156.7(4) . . . . ?
C92 C93 C94 N13 -2.1(8) . . . . ?
C104 N15 C100 C101 -1.0(8) . . . . ?
Na4 N15 C100 C101 174.5(4) . . . . ?
N15 C100 C101 C102 0.7(9) . . . . ?
C100 C101 C102 C103 0.7(9) . . . . ?
C101 C102 C103 C104 -1.9(9) . . . . ?
C100 N15 C104 C103 -0.3(8) . . . . ?
Na4 N15 C104 C103 -176.4(5) . . . . ?
C102 C103 C104 N15 1.7(9) . . . . ?
C109 N16 C105 C106 0.3(11) . . . . ?
Na5 N16 C105 C106 178.1(7) . . . . ?
N16 C105 C106 C107 -0.1(14) . . . . ?
C105 C106 C107 C108 -0.5(13) . . . . ?
C106 C107 C108 C109 0.9(11) . . . . ?
C105 N16 C109 C108 0.2(10) . . . . ?
Na5 N16 C109 C108 -177.6(5) . . . . ?
C107 C108 C109 N16 -0.8(10) . . . . ?
C114 N17 C110 C111 -1.5(10) . . . . ?
Na5 N17 C110 C111 -177.8(5) . . . . ?
N17 C110 C111 C112 -1.2(10) . . . . ?
C110 C111 C112 C113 1.6(9) . . . . ?
C111 C112 C113 C114 0.5(10) . . . . ?
C110 N17 C114 C113 3.9(10) . . . . ?
Na5 N17 C114 C113 -179.6(5) . . . . ?
C112 C113 C114 N17 -3.5(11) . . . . ?
C70 N8 C66 C67 2(3) . . . . ?
N8 C66 C67 C68 -1(3) . . . . ?
C66 C67 C68 C69 1(3) . . . . ?
C67 C68 C69 C70 0(3) . . . . ?
C66 N8 C70 C69 -2(3) . . . . ?
C68 C69 C70 N8 1(3) . . . . ?
C99 N14 C95 C96 1.6(11) . . . . ?
N14 C95 C96 C97 0.5(11) . . . . ?
C95 C96 C97 C98 -1.2(10) . . . . ?
C96 C97 C98 C99 -0.3(11) . . . . ?
C97 C98 C99 N14 2.5(12) . . . . ?
C95 N14 C99 C98 -3.2(11) . . . . ?
C66A N8A C70A C69A 0.0 . . . . ?
N8A C70A C69A C68A 0.0 . . . . ?
C70A C69A C68A C67A 0.0 . . . . ?
C69A C68A C67A C66A 0.0 . . . . ?
C68A C67A C66A N8A 0.0 . . . . ?
C70A N8A C66A C67A 0.0 . . . . ?
