#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:35:04 +0300 (Mon, 04 May 2020) $
#$Revision: 251454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134636.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_4134636
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_formula_moiety         'C176 H196 Fe6 N12 Na12 O26'
_chemical_formula_sum            'C176 H196 Fe6 N12 Na12 O26'
_chemical_formula_weight         3506.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 105.404(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4845(3)
_cell_length_b                   33.0195(12)
_cell_length_c                   22.9829(7)
_cell_measurement_reflns_used    17529
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.5880
_cell_measurement_theta_min      3.3280
_cell_volume                     9865.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 4.0.0 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -120.00  47.00   1.00    7.50    --  -40.91   0.00 -60.00  167
  2  ω    -62.00  15.00   1.00    7.50    --  -40.91  38.00 150.00   77
  3  ω     26.00  80.00   1.00    7.50    --   40.91-125.00  60.00   54
  4  ω     28.00  97.00   1.00    7.50    --   40.91-125.00-120.00   69
  5  ω      6.00  54.00   1.00    7.50    --   40.91 -99.00 -60.00   48
  6  ω     70.00  97.00   1.00   30.00    --  111.85 -94.00 150.00   27
  7  ω     99.00 146.00   1.00   30.00    --  111.85 125.00 150.00   47
  8  ω     38.00 140.00   1.00   30.00    --  111.85 -30.00  30.00  102
  9  ω     61.00 122.00   1.00   30.00    --  111.85-125.00   0.00   61
 10  ω     55.00 141.00   1.00   30.00    --  111.85 -77.00  60.00   86
 11  ω     96.00 175.00   1.00   30.00    --  111.85 125.00 120.00   79
 12  ω    100.00 140.00   1.00   30.00    --  111.85 125.00  90.00   40
 13  ω     39.00  99.00   1.00   30.00    --  111.85 -94.00  60.00   60
 14  ω     93.00 151.00   1.00   30.00    --  111.85  30.00 -60.00   58
 15  ω     67.00 104.00   1.00   30.00    --  111.85 -94.00-150.00   37
 16  ω     39.00  79.00   1.00   30.00    --  111.85 -30.00-180.00   40
 17  ω     86.00 178.00   1.00   30.00    --  111.85  45.00-150.00   92
 18  ω     40.00 138.00   1.00   30.00    --  111.85 -61.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            69497
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.077
_diffrn_reflns_theta_min         2.676
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.209
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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            black
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       prism
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.572
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.164
_refine_diff_density_max         2.379
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         20221
_refine_ls_number_restraints     1812
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0958
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1400P)²+33.5565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2570
_refine_ls_wR_factor_ref         0.2640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17161
_reflns_number_total             20221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01664_si_003.cif
_cod_data_source_block           dt200
_cod_depositor_comments
'Adding full bibliography for 4134635--4134636.cif.'
_cod_original_cell_volume        9865.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134636
_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   0.197
_shelx_estimated_absorpt_t_max   0.545
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.68015(5) 0.30920(2) 0.63097(3) 0.02248(18) Uani 1 1 d . . . . .
Fe2 Fe 0.66160(5) 0.25640(2) 0.55465(3) 0.02240(17) Uani 1 1 d . . . . .
Fe3 Fe 0.61149(5) 0.33504(2) 0.53056(3) 0.02095(17) Uani 1 1 d . . . . .
Na1 Na 0.63399(14) 0.41689(6) 0.48178(9) 0.0277(4) Uani 1 1 d . . . . .
Na2 Na 0.48119(15) 0.35547(7) 0.38120(9) 0.0320(4) Uani 1 1 d . . . . .
Na3 Na 0.39524(14) 0.48077(6) 0.51352(10) 0.0308(4) Uani 1 1 d . . . . .
Na4 Na 0.41662(15) 0.23357(7) 0.51113(10) 0.0368(5) Uani 1 1 d . . . . .
Na5 Na 0.70515(17) 0.18504(7) 0.48669(11) 0.0401(5) Uani 1 1 d . . . . .
Na6 Na 0.94712(16) 0.31587(8) 0.62299(12) 0.0440(6) Uani 1 1 d . . . . .
O1 O 0.5754(3) 0.20160(11) 0.53104(16) 0.0291(7) Uani 1 1 d . . . . .
O2 O 0.4891(2) 0.36925(11) 0.48020(15) 0.0255(7) Uani 1 1 d . . . . .
O3 O 0.8231(3) 0.31355(12) 0.67220(18) 0.0331(8) Uani 1 1 d . . . . .
O4 O 0.5467(2) 0.28131(10) 0.48842(15) 0.0236(6) Uani 1 1 d . . . . .
O5 O 0.5730(2) 0.46372(10) 0.53846(15) 0.0262(7) Uani 1 1 d . . . . .
O6 O 0.6277(2) 0.38335(11) 0.39133(16) 0.0298(7) Uani 1 1 d . . . . .
O7 O 0.3667(3) 0.37027(15) 0.28855(19) 0.0459(10) Uani 1 1 d . . . . .
O8 O 0.2771(3) 0.52113(12) 0.54603(18) 0.0343(8) Uani 1 1 d . . . . .
O9 O 0.2584(3) 0.26461(13) 0.46285(19) 0.0391(9) Uani 1 1 d . . . . .
O10 O 0.3174(3) 0.17299(15) 0.4862(2) 0.0524(11) Uani 1 1 d . . . . .
O11 O 0.6425(4) 0.16119(17) 0.3900(2) 0.0529(11) Uani 1 1 d . U . . .
O12 O 0.8252(4) 0.13640(17) 0.5266(2) 0.0590(12) Uani 1 1 d D U . . .
O13 O 1.1058(3) 0.32153(16) 0.6933(2) 0.0563(12) Uani 1 1 d D U . . .
N1 N 0.6072(3) 0.25471(13) 0.63405(19) 0.0243(8) Uani 1 1 d . . . . .
N2 N 0.5336(3) 0.32957(12) 0.60952(18) 0.0225(7) Uani 1 1 d . . . . .
N3 N 0.7808(3) 0.23362(14) 0.61206(18) 0.0258(8) Uani 1 1 d . . . . .
N4 N 0.7600(3) 0.25865(12) 0.50396(17) 0.0223(7) Uani 1 1 d . . . . .
N5 N 0.6677(3) 0.38227(12) 0.58855(18) 0.0238(8) Uani 1 1 d . . . . .
N6 N 0.7450(3) 0.34806(12) 0.50958(18) 0.0231(8) Uani 1 1 d . . . . .
C1 C 0.5854(3) 0.17175(16) 0.5709(2) 0.0281(9) Uani 1 1 d . . . . .
C2 C 0.5601(5) 0.13238(18) 0.5510(3) 0.0386(12) Uani 1 1 d . . . . .
H2 H 0.536010 0.127840 0.508814 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5681(5) 0.09966(19) 0.5889(3) 0.0449(13) Uani 1 1 d . . . . .
H3 H 0.549764 0.073369 0.572856 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6031(5) 0.10532(18) 0.6509(3) 0.0411(12) Uani 1 1 d . . . . .
H4 H 0.608413 0.083227 0.678069 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6299(4) 0.14388(17) 0.6718(3) 0.0331(11) Uani 1 1 d . . . . .
H5 H 0.655239 0.147821 0.714115 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6218(3) 0.17744(15) 0.6342(2) 0.0259(9) Uani 1 1 d . . . . .
C7 C 0.6567(3) 0.21808(15) 0.6648(2) 0.0235(9) Uani 1 1 d . . . . .
H7 H 0.645580 0.217407 0.706049 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5034(3) 0.26056(15) 0.6308(2) 0.0241(9) Uani 1 1 d . . . . .
C9 C 0.4375(3) 0.22986(16) 0.6417(2) 0.0259(9) Uani 1 1 d . . . . .
H9 H 0.462916 0.203025 0.649667 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3355(4) 0.23834(16) 0.6411(2) 0.0290(10) Uani 1 1 d . . . . .
H10 H 0.292220 0.217473 0.648851 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2986(4) 0.27679(16) 0.6291(2) 0.0286(10) Uani 1 1 d . . . . .
H11 H 0.229367 0.282527 0.628613 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3614(3) 0.30798(16) 0.6176(2) 0.0263(9) Uani 1 1 d . . . . .
H12 H 0.334212 0.334567 0.609732 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4634(3) 0.30049(16) 0.6175(2) 0.0243(9) Uani 1 1 d . . . . .
C14 C 0.5094(3) 0.37212(15) 0.6166(2) 0.0240(9) Uani 1 1 d . . . . .
H14 H 0.483702 0.373600 0.653554 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4236(3) 0.39000(14) 0.5648(2) 0.0242(9) Uani 1 1 d . . . . .
C16 C 0.3419(4) 0.40800(15) 0.5814(2) 0.0274(10) Uani 1 1 d . . . . .
H16 H 0.346160 0.410783 0.623133 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2539(4) 0.42215(15) 0.5393(3) 0.0321(11) Uani 1 1 d . . . . .
H17 H 0.198607 0.433376 0.552341 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2482(4) 0.41961(16) 0.4783(3) 0.0317(10) Uani 1 1 d . . . . .
H18 H 0.188852 0.428960 0.449062 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3308(4) 0.40318(16) 0.4604(3) 0.0303(10) Uani 1 1 d . . . . .
H19 H 0.328106 0.402922 0.418643 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4184(3) 0.38686(14) 0.5023(2) 0.0239(9) Uani 1 1 d . . . . .
C21 C 0.8503(3) 0.29171(17) 0.7232(2) 0.0283(10) Uani 1 1 d . . . . .
C22 C 0.9039(4) 0.31152(18) 0.7766(3) 0.0344(11) Uani 1 1 d . . . . .
H22 H 0.921672 0.339246 0.774788 0.041 Uiso 1 1 calc R U . . .
C23 C 0.9310(4) 0.29191(19) 0.8309(2) 0.0358(11) Uani 1 1 d . . . . .
H23 H 0.965582 0.306143 0.866461 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9078(4) 0.25107(19) 0.8340(2) 0.0337(11) Uani 1 1 d . . . . .
H24 H 0.925869 0.237054 0.871481 0.040 Uiso 1 1 calc R U . . .
C25 C 0.8578(3) 0.23137(18) 0.7815(2) 0.0290(10) Uani 1 1 d . . . . .
H25 H 0.841822 0.203512 0.783989 0.035 Uiso 1 1 calc R U . . .
C26 C 0.8293(3) 0.24987(16) 0.7250(2) 0.0251(9) Uani 1 1 d . . . . .
C27 C 0.7749(3) 0.22270(15) 0.6718(2) 0.0244(9) Uani 1 1 d . . . . .
H27 H 0.805750 0.195081 0.680318 0.029 Uiso 1 1 calc R U . . .
C28 C 0.8711(3) 0.23445(16) 0.5961(2) 0.0260(9) Uani 1 1 d . . . . .
C29 C 0.9676(4) 0.22331(17) 0.6325(2) 0.0313(11) Uani 1 1 d . . . . .
H29 H 0.974669 0.214075 0.672523 0.038 Uiso 1 1 calc R U . . .
C30 C 1.0540(4) 0.22582(19) 0.6096(3) 0.0353(12) Uani 1 1 d . . . . .
H30 H 1.119223 0.217651 0.634223 0.042 Uiso 1 1 calc R U . . .
C31 C 1.0459(4) 0.23990(19) 0.5523(3) 0.0363(12) Uani 1 1 d . . . . .
H31 H 1.105427 0.241649 0.537658 0.044 Uiso 1 1 calc R U . . .
C32 C 0.9493(3) 0.25175(16) 0.5151(2) 0.0282(10) Uani 1 1 d . . . . .
H32 H 0.944251 0.261836 0.475700 0.034 Uiso 1 1 calc R U . . .
C33 C 0.8604(3) 0.24878(15) 0.5358(2) 0.0242(9) Uani 1 1 d . . . . .
C34 C 0.7460(3) 0.28380(15) 0.4503(2) 0.0239(9) Uani 1 1 d . . . . .
H34 H 0.790897 0.271463 0.426697 0.029 Uiso 1 1 calc R U . . .
C35 C 0.6359(3) 0.28060(15) 0.4094(2) 0.0247(9) Uani 1 1 d . . . . .
C36 C 0.6245(4) 0.27919(17) 0.3470(2) 0.0308(11) Uani 1 1 d . . . . .
H36 H 0.684375 0.280966 0.332765 0.037 Uiso 1 1 calc R U . . .
C37 C 0.5297(4) 0.27531(18) 0.3052(2) 0.0339(11) Uani 1 1 d . . . . .
H37 H 0.524686 0.274433 0.263251 0.041 Uiso 1 1 calc R U . . .
C38 C 0.4410(4) 0.27270(18) 0.3262(3) 0.0344(11) Uani 1 1 d . . . . .
H38 H 0.375050 0.270257 0.298460 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4508(4) 0.27371(16) 0.3875(2) 0.0298(10) Uani 1 1 d . . . . .
H39 H 0.390668 0.271036 0.401268 0.036 Uiso 1 1 calc R U . . .
C40 C 0.5460(3) 0.27854(15) 0.4302(2) 0.0251(9) Uani 1 1 d . . . . .
C41 C 0.5780(3) 0.47089(15) 0.5956(2) 0.0261(9) Uani 1 1 d . . . . .
C42 C 0.5585(4) 0.51074(16) 0.6132(3) 0.0343(11) Uani 1 1 d . . . . .
H42 H 0.546293 0.531617 0.583727 0.041 Uiso 1 1 calc R U . . .
C43 C 0.5567(5) 0.52039(18) 0.6711(3) 0.0434(13) Uani 1 1 d . . . . .
H43 H 0.540897 0.547247 0.680454 0.052 Uiso 1 1 calc R U . . .
C44 C 0.5776(5) 0.4913(2) 0.7154(3) 0.0476(14) Uani 1 1 d . . . . .
H44 H 0.578769 0.497838 0.755842 0.057 Uiso 1 1 calc R U . . .
C45 C 0.5971(4) 0.45189(18) 0.6996(2) 0.0347(11) Uani 1 1 d . . . . .
H45 H 0.610707 0.431721 0.730174 0.042 Uiso 1 1 calc R U . . .
C46 C 0.5978(3) 0.44060(15) 0.6415(2) 0.0255(9) Uani 1 1 d . . . . .
C47 C 0.6134(3) 0.39587(15) 0.6318(2) 0.0252(9) Uani 1 1 d . . . . .
H47 H 0.654008 0.385270 0.671760 0.030 Uiso 1 1 calc R U . . .
C48 C 0.7680(3) 0.39253(14) 0.5949(2) 0.0226(9) Uani 1 1 d . . . . .
C49 C 0.8312(4) 0.41732(16) 0.6387(2) 0.0294(10) Uani 1 1 d . . . . .
H49 H 0.804187 0.429358 0.668767 0.035 Uiso 1 1 calc R U . . .
C50 C 0.9335(4) 0.42474(18) 0.6389(3) 0.0364(12) Uani 1 1 d . . . . .
H50 H 0.975348 0.441474 0.669294 0.044 Uiso 1 1 calc R U . . .
C51 C 0.9739(4) 0.40778(17) 0.5951(3) 0.0324(11) Uani 1 1 d . . . . .
H51 H 1.042996 0.413380 0.595113 0.039 Uiso 1 1 calc R U . . .
C52 C 0.9136(4) 0.38245(15) 0.5507(2) 0.0283(10) Uani 1 1 d . . . . .
H52 H 0.942711 0.370916 0.521165 0.034 Uiso 1 1 calc R U . . .
C53 C 0.8103(3) 0.37369(15) 0.5491(2) 0.0252(9) Uani 1 1 d . . . . .
C54 C 0.7890(3) 0.32755(15) 0.4665(2) 0.0233(9) Uani 1 1 d . . . . .
H54 H 0.862639 0.323255 0.488843 0.028 Uiso 1 1 calc R U . . .
C55 C 0.7940(3) 0.35202(15) 0.4110(2) 0.0244(9) Uani 1 1 d . . . . .
C56 C 0.8873(4) 0.34891(16) 0.3939(2) 0.0283(10) Uani 1 1 d . . . . .
H56 H 0.942334 0.333596 0.418431 0.034 Uiso 1 1 calc R U . . .
C57 C 0.9005(4) 0.36753(17) 0.3424(3) 0.0334(11) Uani 1 1 d . . . . .
H57 H 0.964063 0.365421 0.332125 0.040 Uiso 1 1 calc R U . . .
C58 C 0.8198(4) 0.38917(18) 0.3064(3) 0.0366(11) Uani 1 1 d . . . . .
H58 H 0.826777 0.401310 0.270214 0.044 Uiso 1 1 calc R U . . .
C59 C 0.7282(4) 0.39332(16) 0.3228(2) 0.0307(10) Uani 1 1 d . . . . .
H59 H 0.673472 0.408235 0.297165 0.037 Uiso 1 1 calc R U . . .
C60 C 0.7135(4) 0.37605(15) 0.3764(2) 0.0267(9) Uani 1 1 d . . . . .
C61 C 0.4198(5) 0.3749(3) 0.2434(3) 0.0545(17) Uani 1 1 d . . . . .
H61A H 0.433467 0.348133 0.227640 0.065 Uiso 1 1 calc R U . . .
H61B H 0.486190 0.388926 0.259873 0.065 Uiso 1 1 calc R U . . .
C62 C 0.3507(7) 0.3996(3) 0.1944(4) 0.070(2) Uani 1 1 d . . . . .
H62A H 0.365544 0.395073 0.154920 0.084 Uiso 1 1 calc R U . . .
H62B H 0.356230 0.428897 0.204024 0.084 Uiso 1 1 calc R U . . .
C63 C 0.2471(6) 0.3829(3) 0.1951(4) 0.070(2) Uani 1 1 d . . . . .
H63A H 0.226989 0.360483 0.165852 0.084 Uiso 1 1 calc R U . . .
H63B H 0.193844 0.404323 0.184966 0.084 Uiso 1 1 calc R U . . .
C64 C 0.2604(6) 0.3679(4) 0.2589(4) 0.087(3) Uani 1 1 d . . . . .
H64A H 0.220391 0.385009 0.279918 0.105 Uiso 1 1 calc R U . . .
H64B H 0.235958 0.339650 0.258509 0.105 Uiso 1 1 calc R U . . .
C65 C 0.2804(5) 0.51545(18) 0.6097(3) 0.0404(12) Uani 1 1 d . . . . .
H65A H 0.317400 0.538165 0.634200 0.048 Uiso 1 1 calc R U . . .
H65B H 0.316040 0.489860 0.625044 0.048 Uiso 1 1 calc R U . . .
C66 C 0.1686(5) 0.5141(2) 0.6128(3) 0.0488(15) Uani 1 1 d . . . . .
H66A H 0.143487 0.485869 0.611951 0.059 Uiso 1 1 calc R U . . .
H66B H 0.160416 0.527674 0.649681 0.059 Uiso 1 1 calc R U . . .
C67 C 0.1128(4) 0.5370(2) 0.5563(3) 0.0466(14) Uani 1 1 d . . . . .
H67A H 0.117802 0.566684 0.562942 0.056 Uiso 1 1 calc R U . . .
H67B H 0.039449 0.529167 0.542806 0.056 Uiso 1 1 calc R U . . .
C68 C 0.1711(4) 0.52373(17) 0.5111(3) 0.0342(11) Uani 1 1 d . . . . .
H68A H 0.146034 0.497114 0.493375 0.041 Uiso 1 1 calc R U . . .
H68B H 0.163072 0.543819 0.478234 0.041 Uiso 1 1 calc R U . . .
C69 C 0.2407(6) 0.3070(2) 0.4653(3) 0.0534(16) Uani 1 1 d . . . . .
H69A H 0.306197 0.321551 0.482429 0.064 Uiso 1 1 calc R U . . .
H69B H 0.193437 0.312715 0.490736 0.064 Uiso 1 1 calc R U . . .
C70 C 0.1927(6) 0.3204(2) 0.4005(3) 0.0556(16) Uani 1 1 d . . . . .
H70A H 0.132165 0.337947 0.398020 0.067 Uiso 1 1 calc R U . . .
H70B H 0.243226 0.335570 0.384498 0.067 Uiso 1 1 calc R U . . .
C71 C 0.1618(4) 0.2821(2) 0.3660(3) 0.0447(14) Uani 1 1 d . . . . .
H71A H 0.206152 0.276657 0.338825 0.054 Uiso 1 1 calc R U . . .
H71B H 0.089179 0.283395 0.341766 0.054 Uiso 1 1 calc R U . . .
C72 C 0.1760(5) 0.2503(2) 0.4144(3) 0.0508(16) Uani 1 1 d . . . . .
H72A H 0.112442 0.247085 0.427712 0.061 Uiso 1 1 calc R U . . .
H72B H 0.193790 0.223924 0.399393 0.061 Uiso 1 1 calc R U . . .
C73 C 0.3134(7) 0.1433(3) 0.4400(4) 0.072(2) Uani 1 1 d . . . . .
H73A H 0.379529 0.142279 0.428991 0.086 Uiso 1 1 calc R U . . .
H73B H 0.257634 0.149661 0.403472 0.086 Uiso 1 1 calc R U . . .
C74 C 0.2929(11) 0.1039(4) 0.4673(7) 0.112(4) Uani 1 1 d . . . . .
H74A H 0.255870 0.084764 0.435858 0.135 Uiso 1 1 calc R U . . .
H74B H 0.357672 0.091191 0.490817 0.135 Uiso 1 1 calc R U . . .
C75 C 0.2284(12) 0.1165(4) 0.5067(7) 0.126(5) Uani 1 1 d . . . . .
H75A H 0.235179 0.097232 0.540581 0.152 Uiso 1 1 calc R U . . .
H75B H 0.155178 0.118149 0.483789 0.152 Uiso 1 1 calc R U . . .
C76 C 0.2686(9) 0.1568(3) 0.5290(6) 0.092(3) Uani 1 1 d . . . . .
H76A H 0.211767 0.174687 0.532853 0.110 Uiso 1 1 calc R U . . .
H76B H 0.318679 0.154383 0.569125 0.110 Uiso 1 1 calc R U . . .
C77 C 0.5419(5) 0.1668(3) 0.3522(3) 0.0572(16) Uani 1 1 d . U . . .
H77A H 0.516310 0.194107 0.358491 0.069 Uiso 1 1 calc R U . . .
H77B H 0.494630 0.146442 0.361847 0.069 Uiso 1 1 calc R U . . .
C78 C 0.5463(6) 0.1620(3) 0.2872(4) 0.0660(18) Uani 1 1 d . U . . .
H78A H 0.526996 0.134173 0.272317 0.079 Uiso 1 1 calc R U . . .
H78B H 0.500423 0.181591 0.260430 0.079 Uiso 1 1 calc R U . . .
C79 C 0.6575(6) 0.1706(3) 0.2911(3) 0.0649(18) Uani 1 1 d . U . . .
H79A H 0.680481 0.155933 0.259348 0.078 Uiso 1 1 calc R U . . .
H79B H 0.670012 0.199915 0.287905 0.078 Uiso 1 1 calc R U . . .
C80 C 0.7086(6) 0.1549(4) 0.3518(4) 0.077(2) Uani 1 1 d . U . . .
H80A H 0.723167 0.125634 0.349506 0.092 Uiso 1 1 calc R U . . .
H80B H 0.774623 0.169189 0.368274 0.092 Uiso 1 1 calc R U . . .
C81 C 0.9236(6) 0.1347(3) 0.5133(4) 0.075(2) Uani 1 1 d D U . . .
H81A H 0.955856 0.161807 0.517313 0.090 Uiso 1 1 calc R U . . .
H81B H 0.915856 0.124705 0.471725 0.090 Uiso 1 1 calc R U . . .
C82 C 0.9877(8) 0.1059(4) 0.5585(5) 0.105(3) Uani 1 1 d D U . . .
H82A H 0.998741 0.080362 0.538473 0.126 Uiso 1 1 calc R U . . .
H82B H 1.055516 0.118041 0.577867 0.126 Uiso 1 1 calc R U . . .
C83 C 0.9302(9) 0.0979(5) 0.6040(6) 0.114(3) Uani 1 1 d D U . . .
H83A H 0.914682 0.068678 0.605287 0.137 Uiso 1 1 calc R U . . .
H83B H 0.971090 0.106488 0.644539 0.137 Uiso 1 1 calc R U . . .
C84 C 0.8374(7) 0.1208(3) 0.5859(4) 0.078(2) Uani 1 1 d D U . . .
H84A H 0.839623 0.143400 0.614505 0.094 Uiso 1 1 calc R U . . .
H84B H 0.778087 0.103287 0.586569 0.094 Uiso 1 1 calc R U . . .
C85 C 1.1448(5) 0.2921(3) 0.7398(3) 0.0618(17) Uani 1 1 d D U . . .
H85A H 1.184269 0.270768 0.725508 0.074 Uiso 0.51(2) 1 calc R U P A 1
H85B H 1.088159 0.279302 0.753099 0.074 Uiso 0.51(2) 1 calc R U P A 1
H85C H 1.147137 0.264868 0.722208 0.074 Uiso 0.49(2) 1 calc R U P A 2
H85D H 1.101487 0.290932 0.768427 0.074 Uiso 0.49(2) 1 calc R U P A 2
C86A C 1.2119(12) 0.3158(4) 0.7889(6) 0.063(3) Uani 0.51(2) 1 d D U P A 1
H86A H 1.267941 0.298625 0.813261 0.076 Uiso 0.51(2) 1 calc R U P A 1
H86B H 1.172076 0.326982 0.815705 0.076 Uiso 0.51(2) 1 calc R U P A 1
C86B C 1.2549(11) 0.3073(4) 0.7718(8) 0.066(3) Uani 0.49(2) 1 d D U P A 2
H86C H 1.270089 0.303027 0.815968 0.079 Uiso 0.49(2) 1 calc R U P A 2
H86D H 1.306883 0.292543 0.756579 0.079 Uiso 0.49(2) 1 calc R U P A 2
C87 C 1.2561(7) 0.3502(3) 0.7580(4) 0.078(2) Uani 1 1 d D U . . .
H87A H 1.270805 0.374713 0.783600 0.094 Uiso 0.51(2) 1 calc R U P A 1
H87B H 1.319378 0.341628 0.747227 0.094 Uiso 0.51(2) 1 calc R U P A 1
H87C H 1.322254 0.357766 0.749889 0.094 Uiso 0.49(2) 1 calc R U P A 2
H87D H 1.246806 0.366651 0.792126 0.094 Uiso 0.49(2) 1 calc R U P A 2
C88 C 1.1683(6) 0.3569(3) 0.7027(4) 0.0703(19) Uani 1 1 d D U . . .
H88A H 1.127439 0.380752 0.708633 0.084 Uiso 1 1 calc R U . . .
H88B H 1.194986 0.362008 0.667200 0.084 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 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
1 21 1 0.1026
1 -21 -1 0.1033
-1 -21 -1 0.1003
-8 5 2 0.2200
0 9 -13 0.0838
-2 -12 13 0.0811
-1 -12 12 0.0791
1 -12 11 0.0898
4 -12 8 0.1539
9 0 -6 0.3500
0 -9 -13 0.1126
-6 -2 -8 0.2006
-2 10 13 0.1074
0 9 13 0.1055
3 6 11 0.1322
6 2 8 0.2159
6 11 6 0.2154
0 -18 -8 0.1034
1 17 8 0.1044
-3 18 7 0.1577
-8 -4 1 0.2166
6 13 -7 0.2713
-6 -14 -4 0.1721
-4 -19 1 0.1296
-2 -18 8 0.0900
-9 -1 4 0.2195
-2 -6 14 0.0801
0 -7 14 0.0779
2 -7 13 0.0943
8 -5 -1 0.3196
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
O3 Fe1 N2 152.48(17) . . ?
O3 Fe1 N1 118.41(16) . . ?
N2 Fe1 N1 81.60(16) . . ?
O3 Fe1 Fe3 121.95(12) . . ?
N2 Fe1 Fe3 62.95(11) . . ?
N1 Fe1 Fe3 106.10(12) . . ?
O3 Fe1 Fe2 107.89(13) . . ?
N2 Fe1 Fe2 98.95(12) . . ?
N1 Fe1 Fe2 56.07(12) . . ?
Fe3 Fe1 Fe2 67.88(3) . . ?
N3 Fe2 N4 81.47(16) . . ?
N3 Fe2 O4 173.78(14) . . ?
N4 Fe2 O4 92.34(14) . . ?
N3 Fe2 N1 79.62(15) . . ?
N4 Fe2 N1 159.19(15) . . ?
O4 Fe2 N1 106.42(14) . . ?
N3 Fe2 O1 98.08(16) . . ?
N4 Fe2 O1 106.56(15) . . ?
O4 Fe2 O1 84.12(13) . . ?
N1 Fe2 O1 84.72(15) . . ?
N3 Fe2 Fe1 83.10(13) . . ?
N4 Fe2 Fe1 116.01(12) . . ?
O4 Fe2 Fe1 99.28(10) . . ?
N1 Fe2 Fe1 53.02(11) . . ?
O1 Fe2 Fe1 137.03(10) . . ?
N3 Fe2 Fe3 128.95(14) . . ?
N4 Fe2 Fe3 90.77(12) . . ?
O4 Fe2 Fe3 50.16(10) . . ?
N1 Fe2 Fe3 94.37(11) . . ?
O1 Fe2 Fe3 132.11(10) . . ?
Fe1 Fe2 Fe3 55.45(3) . . ?
N3 Fe2 Na5 78.83(14) . . ?
N4 Fe2 Na5 57.65(13) . . ?
O4 Fe2 Na5 98.33(11) . . ?
N1 Fe2 Na5 126.01(13) . . ?
O1 Fe2 Na5 50.67(10) . . ?
Fe1 Fe2 Na5 161.54(6) . . ?
Fe3 Fe2 Na5 136.70(6) . . ?
N3 Fe2 Na4 134.81(13) . . ?
N4 Fe2 Na4 127.31(12) . . ?
O4 Fe2 Na4 50.10(10) . . ?
N1 Fe2 Na4 73.02(11) . . ?
O1 Fe2 Na4 44.96(10) . . ?
Fe1 Fe2 Na4 106.66(5) . . ?
Fe3 Fe2 Na4 88.94(5) . . ?
Na5 Fe2 Na4 88.91(6) . . ?
N6 Fe3 N5 78.24(16) . . ?
N6 Fe3 O2 112.07(15) . . ?
N5 Fe3 O2 92.87(15) . . ?
N6 Fe3 O4 110.90(14) . . ?
N5 Fe3 O4 167.25(15) . . ?
O2 Fe3 O4 91.76(13) . . ?
N6 Fe3 N2 144.32(15) . . ?
N5 Fe3 N2 73.73(15) . . ?
O2 Fe3 N2 91.16(13) . . ?
O4 Fe3 N2 94.30(13) . . ?
N6 Fe3 Fe1 99.41(12) . . ?
N5 Fe3 Fe1 70.49(12) . . ?
O2 Fe3 Fe1 140.68(10) . . ?
O4 Fe3 Fe1 98.63(10) . . ?
N2 Fe3 Fe1 50.49(10) . . ?
N6 Fe3 Fe2 93.60(12) . . ?
N5 Fe3 Fe2 124.44(12) . . ?
O2 Fe3 Fe2 138.94(10) . . ?
O4 Fe3 Fe2 48.16(9) . . ?
N2 Fe3 Fe2 84.60(10) . . ?
Fe1 Fe3 Fe2 56.68(3) . . ?
N6 Fe3 Na1 62.10(12) . . ?
N5 Fe3 Na1 59.92(12) . . ?
O2 Fe3 Na1 56.05(10) . . ?
O4 Fe3 Na1 131.81(10) . . ?
N2 Fe3 Na1 118.43(11) . . ?
Fe1 Fe3 Na1 129.28(5) . . ?
Fe2 Fe3 Na1 154.93(5) . . ?
N6 Fe3 Na2 88.40(12) . . ?
N5 Fe3 Na2 119.58(12) . . ?
O2 Fe3 Na2 39.46(10) . . ?
O4 Fe3 Na2 70.69(10) . . ?
N2 Fe3 Na2 124.64(10) . . ?
Fe1 Fe3 Na2 168.62(5) . . ?
Fe2 Fe3 Na2 114.92(5) . . ?
Na1 Fe3 Na2 61.79(5) . . ?
O5 Na1 O6 152.23(15) . . ?
O5 Na1 O2 92.02(13) . . ?
O6 Na1 O2 81.11(13) . . ?
O5 Na1 O8 82.25(13) . 3_666 ?
O6 Na1 O8 93.79(14) . 3_666 ?
O2 Na1 O8 157.37(14) . 3_666 ?
O5 Na1 N5 76.37(13) . . ?
O6 Na1 N5 125.40(15) . . ?
O2 Na1 N5 71.43(12) . . ?
O8 Na1 N5 127.45(15) 3_666 . ?
O5 Na1 N6 133.43(14) . . ?
O6 Na1 N6 72.47(13) . . ?
O2 Na1 N6 81.72(12) . . ?
O8 Na1 N6 117.93(13) 3_666 . ?
N5 Na1 N6 57.81(13) . . ?
O5 Na1 C53 113.54(15) . . ?
O6 Na1 C53 94.24(15) . . ?
O2 Na1 C53 103.21(14) . . ?
O8 Na1 C53 99.13(14) 3_666 . ?
N5 Na1 C53 50.54(13) . . ?
N6 Na1 C53 28.52(13) . . ?
O5 Na1 C48 84.80(14) . . ?
O6 Na1 C48 122.70(15) . . ?
O2 Na1 C48 97.98(13) . . ?
O8 Na1 C48 103.23(14) 3_666 . ?
N5 Na1 C48 28.38(12) . . ?
N6 Na1 C48 51.09(13) . . ?
C53 Na1 C48 29.66(14) . . ?
O5 Na1 Fe3 107.98(11) . . ?
O6 Na1 Fe3 85.49(11) . . ?
O2 Na1 Fe3 43.61(8) . . ?
O8 Na1 Fe3 158.52(11) 3_666 . ?
N5 Na1 Fe3 42.60(9) . . ?
N6 Na1 Fe3 41.57(9) . . ?
C53 Na1 Fe3 59.61(10) . . ?
C48 Na1 Fe3 60.29(10) . . ?
O5 Na1 Na2 123.35(11) . . ?
O6 Na1 Na2 39.40(9) . . ?
O2 Na1 Na2 43.34(9) . . ?
O8 Na1 Na2 124.12(12) 3_666 . ?
N5 Na1 Na2 107.64(11) . . ?
N6 Na1 Na2 81.62(10) . . ?
C53 Na1 Na2 110.11(12) . . ?
C48 Na1 Na2 125.64(12) . . ?
Fe3 Na1 Na2 66.62(6) . . ?
O5 Na1 Na3 41.98(9) . 3_666 ?
O6 Na1 Na3 121.40(12) . 3_666 ?
O2 Na1 Na3 121.86(10) . 3_666 ?
O8 Na1 Na3 43.50(9) 3_666 3_666 ?
N5 Na1 Na3 113.18(11) . 3_666 ?
N6 Na1 Na3 152.61(11) . 3_666 ?
C53 Na1 Na3 124.46(12) . 3_666 ?
C48 Na1 Na3 107.50(12) . 3_666 ?
Fe3 Na1 Na3 149.96(7) . 3_666 ?
Na2 Na1 Na3 124.65(8) . 3_666 ?
O5 Na1 Na3 30.16(9) . . ?
O6 Na1 Na3 124.13(11) . . ?
O2 Na1 Na3 71.14(9) . . ?
O8 Na1 Na3 94.38(10) 3_666 . ?
N5 Na1 Na3 90.40(10) . . ?
N6 Na1 Na3 143.85(11) . . ?
C53 Na1 Na3 138.29(12) . . ?
C48 Na1 Na3 108.76(11) . . ?
Fe3 Na1 Na3 103.80(6) . . ?
Na2 Na1 Na3 93.83(6) . . ?
Na3 Na1 Na3 51.48(6) 3_666 . ?
O6 Na2 O2 90.48(14) . . ?
O6 Na2 O7 112.27(17) . . ?
O2 Na2 O7 135.30(16) . . ?
O6 Na2 C39 124.47(16) . . ?
O2 Na2 C39 96.41(16) . . ?
O7 Na2 C39 100.54(18) . . ?
O6 Na2 C40 99.51(15) . . ?
O2 Na2 C40 81.67(15) . . ?
O7 Na2 C40 127.90(18) . . ?
C39 Na2 C40 29.17(14) . . ?
O6 Na2 C38 119.81(16) . . ?
O2 Na2 C38 123.65(16) . . ?
O7 Na2 C38 78.69(17) . . ?
C39 Na2 C38 27.33(16) . . ?
C40 Na2 C38 49.45(15) . . ?
O6 Na2 Na1 43.99(11) . . ?
O2 Na2 Na1 48.41(10) . . ?
O7 Na2 Na1 130.01(15) . . ?
C39 Na2 Na1 129.41(14) . . ?
C40 Na2 Na1 101.64(12) . . ?
C38 Na2 Na1 148.60(13) . . ?
O6 Na2 Fe3 76.47(11) . . ?
O2 Na2 Fe3 35.16(9) . . ?
O7 Na2 Fe3 169.04(13) . . ?
C39 Na2 Fe3 78.51(12) . . ?
C40 Na2 Fe3 53.88(11) . . ?
C38 Na2 Fe3 103.09(12) . . ?
Na1 Na2 Fe3 51.59(5) . . ?
O5 Na3 O8 87.05(14) 3_666 . ?
O5 Na3 O5 89.94(13) 3_666 . ?
O8 Na3 O5 141.59(16) . . ?
O5 Na3 C41 101.47(15) 3_666 . ?
O8 Na3 C41 114.71(17) . . ?
O5 Na3 C41 29.25(13) . . ?
O5 Na3 C18 130.09(17) 3_666 . ?
O8 Na3 C18 90.76(15) . . ?
O5 Na3 C18 119.37(15) . . ?
C41 Na3 C18 124.15(17) . . ?
O5 Na3 C19 124.72(17) 3_666 . ?
O8 Na3 C19 119.19(15) . . ?
O5 Na3 C19 93.62(14) . . ?
C41 Na3 C19 107.87(16) . . ?
C18 Na3 C19 28.46(14) . . ?
O5 Na3 C17 150.39(16) 3_666 . ?
O8 Na3 C17 76.96(14) . . ?
O5 Na3 C17 118.01(15) . . ?
C41 Na3 C17 107.82(17) . . ?
C18 Na3 C17 28.18(17) . . ?
C19 Na3 C17 49.24(15) . . ?
O5 Na3 C42 86.04(15) 3_666 . ?
O8 Na3 C42 89.54(16) . . ?
O5 Na3 C42 52.05(14) . . ?
C41 Na3 C42 29.17(15) . . ?
C18 Na3 C42 143.83(18) . . ?
C19 Na3 C42 136.19(16) . . ?
C17 Na3 C42 118.11(18) . . ?
O5 Na3 C16 177.22(14) 3_666 . ?
O8 Na3 C16 90.71(14) . . ?
O5 Na3 C16 92.84(13) . . ?
C41 Na3 C16 80.96(15) . . ?
C18 Na3 C16 48.24(16) . . ?
C19 Na3 C16 55.21(16) . . ?
C17 Na3 C16 27.03(14) . . ?
C42 Na3 C16 95.59(16) . . ?
O5 Na3 C41 23.03(13) 3_666 3_666 ?
O8 Na3 C41 101.63(15) . 3_666 ?
O5 Na3 C41 89.45(13) . 3_666 ?
C41 Na3 C41 110.47(13) . 3_666 ?
C18 Na3 C41 111.54(16) . 3_666 ?
C19 Na3 C41 101.78(16) . 3_666 ?
C17 Na3 C41 137.98(17) . 3_666 ?
C42 Na3 C41 103.79(16) . 3_666 ?
C16 Na3 C41 156.97(16) . 3_666 ?
O5 Na3 Na3 46.06(9) 3_666 3_666 ?
O8 Na3 Na3 121.91(14) . 3_666 ?
O5 Na3 Na3 43.88(9) . 3_666 ?
C41 Na3 Na3 60.63(12) . 3_666 ?
C18 Na3 Na3 143.08(16) . 3_666 ?
C19 Na3 Na3 116.12(14) . 3_666 ?
C17 Na3 Na3 160.17(14) . 3_666 ?
C42 Na3 Na3 60.62(13) . 3_666 ?
C16 Na3 Na3 136.71(13) . 3_666 ?
C41 Na3 Na3 49.85(10) 3_666 3_666 ?
O5 Na3 Na1 42.43(10) 3_666 3_666 ?
O8 Na3 Na1 48.13(10) . 3_666 ?
O5 Na3 Na1 110.17(11) . 3_666 ?
C41 Na3 Na1 100.94(13) . 3_666 ?
C18 Na3 Na1 130.30(13) . 3_666 ?
C19 Na3 Na1 150.89(13) . 3_666 ?
C17 Na3 Na1 124.78(12) . 3_666 ?
C42 Na3 Na1 72.92(12) . 3_666 ?
C16 Na3 Na1 136.01(12) . 3_666 ?
C41 Na3 Na1 63.28(10) 3_666 3_666 ?
Na3 Na3 Na1 74.73(8) 3_666 3_666 ?
O1 Na4 O9 163.96(17) . . ?
O1 Na4 O10 95.44(17) . . ?
O9 Na4 O10 82.66(17) . . ?
O1 Na4 O4 70.63(13) . . ?
O9 Na4 O4 102.90(15) . . ?
O10 Na4 O4 148.42(18) . . ?
O1 Na4 C8 80.21(14) . . ?
O9 Na4 C8 114.11(16) . . ?
O10 Na4 C8 123.87(18) . . ?
O4 Na4 C8 82.71(13) . . ?
O1 Na4 C9 86.94(14) . . ?
O9 Na4 C9 109.10(16) . . ?
O10 Na4 C9 96.08(17) . . ?
O4 Na4 C9 110.79(14) . . ?
C8 Na4 C9 28.27(13) . . ?
O1 Na4 C1 23.26(13) . . ?
O9 Na4 C1 164.00(17) . . ?
O10 Na4 C1 81.57(17) . . ?
O4 Na4 C1 91.98(13) . . ?
C8 Na4 C1 73.18(15) . . ?
C9 Na4 C1 70.09(14) . . ?
O1 Na4 Fe2 40.69(9) . . ?
O9 Na4 Fe2 139.09(14) . . ?
O10 Na4 Fe2 136.12(15) . . ?
O4 Na4 Fe2 38.41(8) . . ?
C8 Na4 Fe2 60.51(10) . . ?
C9 Na4 Fe2 83.25(10) . . ?
C1 Na4 Fe2 56.83(10) . . ?
O12 Na5 O11 100.7(2) . . ?
O12 Na5 O1 121.74(19) . . ?
O11 Na5 O1 112.39(17) . . ?
O12 Na5 N4 117.55(19) . . ?
O11 Na5 N4 119.74(19) . . ?
O1 Na5 N4 85.85(14) . . ?
O12 Na5 C1 95.01(18) . . ?
O11 Na5 C1 118.23(17) . . ?
O1 Na5 C1 27.14(14) . . ?
N4 Na5 C1 103.51(15) . . ?
O12 Na5 Fe2 124.24(17) . . ?
O11 Na5 Fe2 135.04(17) . . ?
O1 Na5 Fe2 45.75(10) . . ?
N4 Na5 Fe2 41.32(9) . . ?
C1 Na5 Fe2 62.65(12) . . ?
O12 Na5 C33 89.59(18) . . ?
O11 Na5 C33 130.62(18) . . ?
O1 Na5 C33 101.80(15) . . ?
N4 Na5 C33 27.97(13) . . ?
C1 Na5 C33 108.58(15) . . ?
Fe2 Na5 C33 57.07(10) . . ?
O3 Na6 O13 108.80(19) . . ?
O3 Na6 C52 107.98(16) . . ?
O13 Na6 C52 109.45(18) . . ?
O3 Na6 C53 82.74(15) . . ?
O13 Na6 C53 133.31(19) . . ?
C52 Na6 C53 29.11(13) . . ?
O3 Na6 C28 78.89(15) . . ?
O13 Na6 C28 115.69(18) . . ?
C52 Na6 C28 129.09(17) . . ?
C53 Na6 C28 110.88(16) . . ?
O3 Na6 C33 95.77(15) . . ?
O13 Na6 C33 130.29(19) . . ?
C52 Na6 C33 102.50(16) . . ?
C53 Na6 C33 91.18(15) . . ?
C28 Na6 C33 28.10(14) . . ?
O3 Na6 C21 23.98(13) . . ?
O13 Na6 C21 89.73(17) . . ?
C52 Na6 C21 129.76(17) . . ?
C53 Na6 C21 106.50(15) . . ?
C28 Na6 C21 73.63(15) . . ?
C33 Na6 C21 98.19(15) . . ?
O3 Na6 C29 89.73(15) . . ?
O13 Na6 C29 88.96(18) . . ?
C52 Na6 C29 147.68(18) . . ?
C53 Na6 C29 137.24(17) . . ?
C28 Na6 C29 26.88(13) . . ?
C33 Na6 C29 47.63(14) . . ?
C21 Na6 C29 74.55(15) . . ?
C1 O1 Fe2 120.2(3) . . ?
C1 O1 Na5 100.3(3) . . ?
Fe2 O1 Na5 83.58(13) . . ?
C1 O1 Na4 113.1(3) . . ?
Fe2 O1 Na4 94.35(15) . . ?
Na5 O1 Na4 141.91(19) . . ?
C20 O2 Fe3 124.7(3) . . ?
C20 O2 Na2 128.1(3) . . ?
Fe3 O2 Na2 105.37(15) . . ?
C20 O2 Na1 110.9(3) . . ?
Fe3 O2 Na1 80.34(11) . . ?
Na2 O2 Na1 88.25(13) . . ?
C21 O3 Fe1 113.4(3) . . ?
C21 O3 Na6 112.9(3) . . ?
Fe1 O3 Na6 122.5(2) . . ?
C40 O4 Fe2 121.4(3) . . ?
C40 O4 Fe3 114.2(3) . . ?
Fe2 O4 Fe3 81.68(12) . . ?
C40 O4 Na4 110.2(3) . . ?
Fe2 O4 Na4 91.49(13) . . ?
Fe3 O4 Na4 131.51(16) . . ?
C41 O5 Na3 114.1(3) . 3_666 ?
C41 O5 Na1 138.6(3) . . ?
Na3 O5 Na1 95.59(14) 3_666 . ?
C41 O5 Na3 88.8(3) . . ?
Na3 O5 Na3 90.06(13) 3_666 . ?
Na1 O5 Na3 120.63(16) . . ?
C60 O6 Na2 138.2(3) . . ?
C60 O6 Na1 119.6(3) . . ?
Na2 O6 Na1 96.61(15) . . ?
C64 O7 C61 107.3(6) . . ?
C64 O7 Na2 140.3(5) . . ?
C61 O7 Na2 110.6(4) . . ?
C68 O8 C65 109.0(4) . . ?
C68 O8 Na3 120.8(3) . . ?
C65 O8 Na3 113.7(3) . . ?
C68 O8 Na1 106.0(3) . 3_666 ?
C65 O8 Na1 117.6(3) . 3_666 ?
Na3 O8 Na1 88.37(13) . 3_666 ?
C69 O9 C72 104.6(5) . . ?
C69 O9 Na4 123.2(4) . . ?
C72 O9 Na4 129.9(4) . . ?
C76 O10 C73 108.7(6) . . ?
C76 O10 Na4 118.6(5) . . ?
C73 O10 Na4 131.1(5) . . ?
C77 O11 C80 107.3(6) . . ?
C77 O11 Na5 126.5(4) . . ?
C80 O11 Na5 121.2(5) . . ?
C84 O12 C81 108.0(6) . . ?
C84 O12 Na5 121.7(5) . . ?
C81 O12 Na5 122.4(5) . . ?
C88 O13 C85 111.0(6) . . ?
C88 O13 Na6 124.8(4) . . ?
C85 O13 Na6 123.5(4) . . ?
C8 N1 C7 117.5(4) . . ?
C8 N1 Fe1 111.0(3) . . ?
C7 N1 Fe1 125.1(3) . . ?
C8 N1 Fe2 121.1(3) . . ?
C7 N1 Fe2 102.5(3) . . ?
Fe1 N1 Fe2 70.91(12) . . ?
C13 N2 C14 117.9(4) . . ?
C13 N2 Fe1 113.1(3) . . ?
C14 N2 Fe1 121.7(3) . . ?
C13 N2 Fe3 128.1(3) . . ?
C14 N2 Fe3 99.9(3) . . ?
Fe1 N2 Fe3 66.56(11) . . ?
C28 N3 C27 122.7(4) . . ?
C28 N3 Fe2 116.6(3) . . ?
C27 N3 Fe2 119.9(3) . . ?
C33 N4 C34 117.7(4) . . ?
C33 N4 Fe2 113.0(3) . . ?
C34 N4 Fe2 124.2(3) . . ?
C33 N4 Na5 93.4(3) . . ?
C34 N4 Na5 116.5(3) . . ?
Fe2 N4 Na5 81.03(14) . . ?
C48 N5 C47 121.0(4) . . ?
C48 N5 Fe3 116.2(3) . . ?
C47 N5 Fe3 120.7(3) . . ?
C48 N5 Na1 85.0(3) . . ?
C47 N5 Na1 120.6(3) . . ?
Fe3 N5 Na1 77.48(13) . . ?
C53 N6 C54 115.7(4) . . ?
C53 N6 Fe3 115.2(3) . . ?
C54 N6 Fe3 127.8(3) . . ?
C53 N6 Na1 81.7(3) . . ?
C54 N6 Na1 122.2(3) . . ?
Fe3 N6 Na1 76.33(12) . . ?
O1 C1 C2 119.7(5) . . ?
O1 C1 C6 123.6(5) . . ?
C2 C1 C6 116.7(5) . . ?
O1 C1 Na5 52.6(2) . . ?
C2 C1 Na5 93.1(3) . . ?
C6 C1 Na5 124.7(3) . . ?
O1 C1 Na4 43.6(2) . . ?
C2 C1 Na4 112.6(4) . . ?
C6 C1 Na4 112.4(3) . . ?
Na5 C1 Na4 94.52(16) . . ?
C3 C2 C1 123.8(6) . . ?
C3 C2 H2 118.1 . . ?
C1 C2 H2 118.1 . . ?
C2 C3 C4 119.5(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.0(5) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 123.4(5) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 118.7(5) . . ?
C5 C6 C7 116.7(5) . . ?
C1 C6 C7 124.5(4) . . ?
N1 C7 C6 117.2(4) . . ?
N1 C7 C27 106.9(4) . . ?
C6 C7 C27 108.3(4) . . ?
N1 C7 H7 108.1 . . ?
C6 C7 H7 108.1 . . ?
C27 C7 H7 108.1 . . ?
N1 C8 C9 124.1(4) . . ?
N1 C8 C13 117.2(4) . . ?
C9 C8 C13 118.8(4) . . ?
N1 C8 Na4 99.1(3) . . ?
C9 C8 Na4 80.2(3) . . ?
C13 C8 Na4 92.8(3) . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 Na4 98.8(3) . . ?
C8 C9 Na4 71.5(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
Na4 C9 H9 99.6 . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N2 C13 C12 125.5(5) . . ?
N2 C13 C8 115.7(4) . . ?
C12 C13 C8 118.6(4) . . ?
N2 C14 C15 115.2(4) . . ?
N2 C14 C47 107.1(4) . . ?
C15 C14 C47 115.1(4) . . ?
N2 C14 H14 106.2 . . ?
C15 C14 H14 106.2 . . ?
C47 C14 H14 106.2 . . ?
C16 C15 C20 118.5(4) . . ?
C16 C15 C14 116.0(4) . . ?
C20 C15 C14 125.3(4) . . ?
C15 C16 C17 122.8(5) . . ?
C15 C16 Na3 83.4(3) . . ?
C17 C16 Na3 69.8(3) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
Na3 C16 H16 118.7 . . ?
C18 C17 C16 119.3(4) . . ?
C18 C17 Na3 72.2(3) . . ?
C16 C17 Na3 83.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
Na3 C17 H17 114.8 . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 Na3 79.6(3) . . ?
C19 C18 Na3 78.8(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
Na3 C18 H18 111.7 . . ?
C18 C19 C20 122.3(5) . . ?
C18 C19 Na3 72.7(3) . . ?
C20 C19 Na3 86.9(3) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
Na3 C19 H19 111.3 . . ?
O2 C20 C19 117.5(4) . . ?
O2 C20 C15 124.7(4) . . ?
C19 C20 C15 117.8(4) . . ?
O3 C21 C22 118.0(5) . . ?
O3 C21 C26 122.7(4) . . ?
C22 C21 C26 119.3(5) . . ?
O3 C21 Na6 43.1(2) . . ?
C22 C21 Na6 108.3(3) . . ?
C26 C21 Na6 114.1(3) . . ?
C23 C22 C21 121.8(5) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 118.5(5) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 124.0(5) . . ?
C24 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C21 116.6(5) . . ?
C25 C26 C27 116.2(5) . . ?
C21 C26 C27 127.2(4) . . ?
N3 C27 C26 118.4(4) . . ?
N3 C27 C7 103.8(4) . . ?
C26 C27 C7 113.3(4) . . ?
N3 C27 H27 106.9 . . ?
C26 C27 H27 106.9 . . ?
C7 C27 H27 106.9 . . ?
N3 C28 C29 126.2(5) . . ?
N3 C28 C33 113.5(4) . . ?
C29 C28 C33 120.3(4) . . ?
N3 C28 Na6 104.7(3) . . ?
C29 C28 Na6 84.0(3) . . ?
C33 C28 Na6 80.7(3) . . ?
C28 C29 C30 119.7(5) . . ?
C28 C29 Na6 69.1(3) . . ?
C30 C29 Na6 89.0(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
Na6 C29 H29 111.9 . . ?
C31 C30 C29 121.2(5) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
N4 C33 C32 127.1(4) . . ?
N4 C33 C28 114.7(4) . . ?
C32 C33 C28 118.3(4) . . ?
N4 C33 Na5 58.6(2) . . ?
C32 C33 Na5 120.0(3) . . ?
C28 C33 Na5 90.8(3) . . ?
N4 C33 Na6 109.2(3) . . ?
C32 C33 Na6 87.6(3) . . ?
C28 C33 Na6 71.2(3) . . ?
Na5 C33 Na6 152.20(17) . . ?
N4 C34 C35 111.5(4) . . ?
N4 C34 C54 111.6(4) . . ?
C35 C34 C54 116.5(4) . . ?
N4 C34 H34 105.4 . . ?
C35 C34 H34 105.4 . . ?
C54 C34 H34 105.4 . . ?
C36 C35 C40 118.2(4) . . ?
C36 C35 C34 117.0(4) . . ?
C40 C35 C34 124.8(4) . . ?
C37 C36 C35 122.8(4) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C36 C37 C38 118.7(5) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C39 C38 C37 119.3(5) . . ?
C39 C38 Na2 65.8(3) . . ?
C37 C38 Na2 90.8(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
Na2 C38 H38 113.1 . . ?
C38 C39 C40 122.6(4) . . ?
C38 C39 Na2 86.9(3) . . ?
C40 C39 Na2 78.6(3) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
Na2 C39 H39 105.2 . . ?
O4 C40 C39 118.0(4) . . ?
O4 C40 C35 123.7(4) . . ?
C39 C40 C35 118.4(5) . . ?
O4 C40 Na2 104.8(3) . . ?
C39 C40 Na2 72.2(3) . . ?
C35 C40 Na2 91.4(3) . . ?
O5 C41 C42 119.1(5) . . ?
O5 C41 C46 124.1(4) . . ?
C42 C41 C46 116.7(5) . . ?
O5 C41 Na3 61.9(2) . . ?
C42 C41 Na3 83.3(3) . . ?
C46 C41 Na3 124.0(3) . . ?
O5 C41 Na3 42.8(2) . 3_666 ?
C42 C41 Na3 79.8(3) . 3_666 ?
C46 C41 Na3 158.2(3) . 3_666 ?
Na3 C41 Na3 69.53(13) . 3_666 ?
C43 C42 C41 122.9(5) . . ?
C43 C42 Na3 129.7(4) . . ?
C41 C42 Na3 67.5(3) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
Na3 C42 H42 74.5 . . ?
C42 C43 C44 120.2(6) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C45 118.3(6) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C46 C45 C44 123.4(6) . . ?
C46 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C45 C46 C41 118.4(5) . . ?
C45 C46 C47 116.1(5) . . ?
C41 C46 C47 125.4(4) . . ?
N5 C47 C46 121.1(4) . . ?
N5 C47 C14 106.1(4) . . ?
C46 C47 C14 111.7(4) . . ?
N5 C47 H47 105.6 . . ?
C46 C47 H47 105.6 . . ?
C14 C47 H47 105.6 . . ?
N5 C48 C49 128.3(4) . . ?
N5 C48 C53 112.5(4) . . ?
C49 C48 C53 119.2(4) . . ?
N5 C48 Na1 66.6(2) . . ?
C49 C48 Na1 127.4(3) . . ?
C53 C48 Na1 74.8(3) . . ?
C48 C49 C50 121.1(5) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C51 C50 C49 120.3(5) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 120.5(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C53 121.3(5) . . ?
C51 C52 Na6 93.9(3) . . ?
C53 C52 Na6 81.6(3) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
Na6 C52 H52 94.6 . . ?
N6 C53 C52 126.6(5) . . ?
N6 C53 C48 115.7(4) . . ?
C52 C53 C48 117.6(4) . . ?
N6 C53 Na1 69.8(2) . . ?
C52 C53 Na1 125.9(3) . . ?
C48 C53 Na1 75.5(3) . . ?
N6 C53 Na6 100.3(3) . . ?
C52 C53 Na6 69.3(3) . . ?
C48 C53 Na6 99.7(3) . . ?
Na1 C53 Na6 164.72(19) . . ?
N6 C54 C55 116.1(4) . . ?
N6 C54 C34 113.7(3) . . ?
C55 C54 C34 112.7(4) . . ?
N6 C54 H54 104.2 . . ?
C55 C54 H54 104.2 . . ?
C34 C54 H54 104.2 . . ?
C60 C55 C56 119.4(5) . . ?
C60 C55 C54 124.9(4) . . ?
C56 C55 C54 115.7(4) . . ?
C57 C56 C55 122.0(5) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C58 C57 C56 118.8(5) . . ?
C58 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C57 C58 C59 120.3(5) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C58 C59 C60 122.3(5) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 H59 118.8 . . ?
O6 C60 C55 123.7(4) . . ?
O6 C60 C59 119.3(5) . . ?
C55 C60 C59 117.0(4) . . ?
O7 C61 C62 106.0(6) . . ?
O7 C61 H61A 110.5 . . ?
C62 C61 H61A 110.5 . . ?
O7 C61 H61B 110.5 . . ?
C62 C61 H61B 110.5 . . ?
H61A C61 H61B 108.7 . . ?
C61 C62 C63 100.6(7) . . ?
C61 C62 H62A 111.6 . . ?
C63 C62 H62A 111.6 . . ?
C61 C62 H62B 111.6 . . ?
C63 C62 H62B 111.6 . . ?
H62A C62 H62B 109.4 . . ?
C62 C63 C64 105.1(6) . . ?
C62 C63 H63A 110.7 . . ?
C64 C63 H63A 110.7 . . ?
C62 C63 H63B 110.7 . . ?
C64 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
O7 C64 C63 107.0(7) . . ?
O7 C64 H64A 110.3 . . ?
C63 C64 H64A 110.3 . . ?
O7 C64 H64B 110.3 . . ?
C63 C64 H64B 110.3 . . ?
H64A C64 H64B 108.6 . . ?
O8 C65 C66 106.4(5) . . ?
O8 C65 H65A 110.4 . . ?
C66 C65 H65A 110.4 . . ?
O8 C65 H65B 110.4 . . ?
C66 C65 H65B 110.4 . . ?
H65A C65 H65B 108.6 . . ?
C67 C66 C65 102.4(5) . . ?
C67 C66 H66A 111.3 . . ?
C65 C66 H66A 111.3 . . ?
C67 C66 H66B 111.3 . . ?
C65 C66 H66B 111.3 . . ?
H66A C66 H66B 109.2 . . ?
C66 C67 C68 102.2(5) . . ?
C66 C67 H67A 111.3 . . ?
C68 C67 H67A 111.3 . . ?
C66 C67 H67B 111.3 . . ?
C68 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?
O8 C68 C67 104.6(5) . . ?
O8 C68 H68A 110.8 . . ?
C67 C68 H68A 110.8 . . ?
O8 C68 H68B 110.8 . . ?
C67 C68 H68B 110.8 . . ?
H68A C68 H68B 108.9 . . ?
O9 C69 C70 106.2(6) . . ?
O9 C69 H69A 110.5 . . ?
C70 C69 H69A 110.5 . . ?
O9 C69 H69B 110.5 . . ?
C70 C69 H69B 110.5 . . ?
H69A C69 H69B 108.7 . . ?
C71 C70 C69 105.0(6) . . ?
C71 C70 H70A 110.7 . . ?
C69 C70 H70A 110.7 . . ?
C71 C70 H70B 110.7 . . ?
C69 C70 H70B 110.7 . . ?
H70A C70 H70B 108.8 . . ?
C70 C71 C72 103.7(6) . . ?
C70 C71 H71A 111.0 . . ?
C72 C71 H71A 111.0 . . ?
C70 C71 H71B 111.0 . . ?
C72 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
O9 C72 C71 105.5(5) . . ?
O9 C72 H72A 110.7 . . ?
C71 C72 H72A 110.7 . . ?
O9 C72 H72B 110.7 . . ?
C71 C72 H72B 110.7 . . ?
H72A C72 H72B 108.8 . . ?
O10 C73 C74 105.0(8) . . ?
O10 C73 H73A 110.8 . . ?
C74 C73 H73A 110.8 . . ?
O10 C73 H73B 110.8 . . ?
C74 C73 H73B 110.8 . . ?
H73A C73 H73B 108.8 . . ?
C75 C74 C73 102.5(10) . . ?
C75 C74 H74A 111.3 . . ?
C73 C74 H74A 111.3 . . ?
C75 C74 H74B 111.3 . . ?
C73 C74 H74B 111.3 . . ?
H74A C74 H74B 109.2 . . ?
C74 C75 C76 104.2(9) . . ?
C74 C75 H75A 110.9 . . ?
C76 C75 H75A 110.9 . . ?
C74 C75 H75B 110.9 . . ?
C76 C75 H75B 110.9 . . ?
H75A C75 H75B 108.9 . . ?
O10 C76 C75 107.0(9) . . ?
O10 C76 H76A 110.3 . . ?
C75 C76 H76A 110.3 . . ?
O10 C76 H76B 110.3 . . ?
C75 C76 H76B 110.3 . . ?
H76A C76 H76B 108.6 . . ?
O11 C77 C78 107.9(6) . . ?
O11 C77 H77A 110.1 . . ?
C78 C77 H77A 110.1 . . ?
O11 C77 H77B 110.1 . . ?
C78 C77 H77B 110.1 . . ?
H77A C77 H77B 108.4 . . ?
C79 C78 C77 102.8(6) . . ?
C79 C78 H78A 111.2 . . ?
C77 C78 H78A 111.2 . . ?
C79 C78 H78B 111.2 . . ?
C77 C78 H78B 111.2 . . ?
H78A C78 H78B 109.1 . . ?
C80 C79 C78 101.3(7) . . ?
C80 C79 H79A 111.5 . . ?
C78 C79 H79A 111.5 . . ?
C80 C79 H79B 111.5 . . ?
C78 C79 H79B 111.5 . . ?
H79A C79 H79B 109.3 . . ?
O11 C80 C79 108.7(7) . . ?
O11 C80 H80A 109.9 . . ?
C79 C80 H80A 109.9 . . ?
O11 C80 H80B 109.9 . . ?
C79 C80 H80B 109.9 . . ?
H80A C80 H80B 108.3 . . ?
O12 C81 C82 105.8(7) . . ?
O12 C81 H81A 110.6 . . ?
C82 C81 H81A 110.6 . . ?
O12 C81 H81B 110.6 . . ?
C82 C81 H81B 110.6 . . ?
H81A C81 H81B 108.7 . . ?
C83 C82 C81 106.7(8) . . ?
C83 C82 H82A 110.4 . . ?
C81 C82 H82A 110.4 . . ?
C83 C82 H82B 110.4 . . ?
C81 C82 H82B 110.4 . . ?
H82A C82 H82B 108.6 . . ?
C84 C83 C82 106.5(9) . . ?
C84 C83 H83A 110.4 . . ?
C82 C83 H83A 110.4 . . ?
C84 C83 H83B 110.4 . . ?
C82 C83 H83B 110.4 . . ?
H83A C83 H83B 108.6 . . ?
C83 C84 O12 109.8(8) . . ?
C83 C84 H84A 109.7 . . ?
O12 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
O12 C84 H84B 109.7 . . ?
H84A C84 H84B 108.2 . . ?
O13 C85 C86A 103.9(8) . . ?
O13 C85 C86B 104.5(7) . . ?
O13 C85 H85A 111.0 . . ?
C86A C85 H85A 111.0 . . ?
O13 C85 H85B 111.0 . . ?
C86A C85 H85B 111.0 . . ?
H85A C85 H85B 109.0 . . ?
O13 C85 H85C 110.9 . . ?
C86B C85 H85C 110.9 . . ?
O13 C85 H85D 110.9 . . ?
C86B C85 H85D 110.9 . . ?
H85C C85 H85D 108.9 . . ?
C85 C86A C87 105.8(9) . . ?
C85 C86A H86A 110.6 . . ?
C87 C86A H86A 110.6 . . ?
C85 C86A H86B 110.6 . . ?
C87 C86A H86B 110.6 . . ?
H86A C86A H86B 108.7 . . ?
C87 C86B C85 105.9(9) . . ?
C87 C86B H86C 110.5 . . ?
C85 C86B H86C 110.5 . . ?
C87 C86B H86D 110.5 . . ?
C85 C86B H86D 110.5 . . ?
H86C C86B H86D 108.7 . . ?
C86B C87 C88 106.1(8) . . ?
C88 C87 C86A 100.6(8) . . ?
C88 C87 H87A 111.6 . . ?
C86A C87 H87A 111.6 . . ?
C88 C87 H87B 111.6 . . ?
C86A C87 H87B 111.6 . . ?
H87A C87 H87B 109.4 . . ?
C86B C87 H87C 110.5 . . ?
C88 C87 H87C 110.5 . . ?
C86B C87 H87D 110.5 . . ?
C88 C87 H87D 110.5 . . ?
H87C C87 H87D 108.7 . . ?
O13 C88 C87 107.9(7) . . ?
O13 C88 H88A 110.1 . . ?
C87 C88 H88A 110.1 . . ?
O13 C88 H88B 110.1 . . ?
C87 C88 H88B 110.1 . . ?
H88A C88 H88B 108.4 . . ?
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 O3 1.914(3) . ?
Fe1 N2 2.021(4) . ?
Fe1 N1 2.061(4) . ?
Fe1 Fe3 2.4032(10) . ?
Fe1 Fe2 2.4382(11) . ?
Fe2 N3 1.940(4) . ?
Fe2 N4 1.986(4) . ?
Fe2 O4 2.035(3) . ?
Fe2 N1 2.141(4) . ?
Fe2 O1 2.141(4) . ?
Fe2 Fe3 2.7031(11) . ?
Fe2 Na5 2.971(2) . ?
Fe2 Na4 3.275(2) . ?
Fe3 N6 2.030(4) . ?
Fe3 N5 2.061(4) . ?
Fe3 O2 2.079(3) . ?
Fe3 O4 2.098(3) . ?
Fe3 N2 2.333(4) . ?
Fe3 Na1 2.972(2) . ?
Fe3 Na2 3.482(2) . ?
Na1 O5 2.310(4) . ?
Na1 O6 2.337(4) . ?
Na1 O2 2.501(4) . ?
Na1 O8 2.538(4) 3_666 ?
Na1 N5 2.635(5) . ?
Na1 N6 2.703(4) . ?
Na1 C53 2.851(5) . ?
Na1 C48 2.859(5) . ?
Na1 Na2 3.342(3) . ?
Na1 Na3 3.407(3) 3_666 ?
Na1 Na3 4.074(3) . ?
Na2 O6 2.136(4) . ?
Na2 O2 2.295(4) . ?
Na2 O7 2.326(5) . ?
Na2 C39 2.740(6) . ?
Na2 C40 2.821(5) . ?
Na2 C38 3.000(6) . ?
Na3 O5 2.290(4) 3_666 ?
Na3 O8 2.346(4) . ?
Na3 O5 2.379(4) . ?
Na3 C41 2.695(5) . ?
Na3 C18 2.795(6) . ?
Na3 C19 2.872(6) . ?
Na3 C17 2.886(5) . ?
Na3 C42 2.898(6) . ?
Na3 C16 3.053(5) . ?
Na3 C41 3.073(5) 3_666 ?
Na3 Na3 3.304(4) 3_666 ?
Na4 O1 2.321(4) . ?
Na4 O9 2.361(4) . ?
Na4 O10 2.390(5) . ?
Na4 O4 2.514(4) . ?
Na4 C8 2.831(5) . ?
Na4 C9 2.942(5) . ?
Na4 C1 3.094(5) . ?
Na5 O12 2.292(6) . ?
Na5 O11 2.297(5) . ?
Na5 O1 2.312(4) . ?
Na5 N4 2.541(5) . ?
Na5 C1 2.865(5) . ?
Na5 C33 2.972(5) . ?
Na6 O3 2.255(4) . ?
Na6 O13 2.322(5) . ?
Na6 C52 2.719(6) . ?
Na6 C53 2.875(5) . ?
Na6 C28 2.885(6) . ?
Na6 C33 3.008(6) . ?
Na6 C21 3.040(5) . ?
Na6 C29 3.071(6) . ?
O1 C1 1.328(6) . ?
O2 C20 1.326(6) . ?
O3 C21 1.342(6) . ?
O4 C40 1.340(6) . ?
O5 C41 1.317(6) . ?
O6 C60 1.315(6) . ?
O7 C64 1.416(9) . ?
O7 C61 1.417(8) . ?
O8 C68 1.444(6) . ?
O8 C65 1.463(7) . ?
O9 C69 1.425(8) . ?
O9 C72 1.428(7) . ?
O10 C76 1.427(10) . ?
O10 C73 1.434(10) . ?
O11 C77 1.415(9) . ?
O11 C80 1.422(8) . ?
O12 C84 1.426(9) . ?
O12 C81 1.439(8) . ?
O13 C88 1.424(9) . ?
O13 C85 1.436(8) . ?
N1 C8 1.394(5) . ?
N1 C7 1.469(6) . ?
N2 C13 1.394(6) . ?
N2 C14 1.461(6) . ?
N3 C28 1.362(6) . ?
N3 C27 1.441(6) . ?
N4 C33 1.396(6) . ?
N4 C34 1.457(6) . ?
N5 C48 1.364(6) . ?
N5 C47 1.452(6) . ?
N6 C53 1.375(6) . ?
N6 C54 1.450(6) . ?
C1 C2 1.390(8) . ?
C1 C6 1.418(7) . ?
C2 C3 1.374(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.530(7) . ?
C7 C27 1.566(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.414(7) . ?
C8 C13 1.427(7) . ?
C9 C10 1.400(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(6) . ?
C12 H12 0.9500 . ?
C14 C15 1.541(6) . ?
C14 C47 1.563(6) . ?
C14 H14 1.0000 . ?
C15 C16 1.392(6) . ?
C15 C20 1.424(7) . ?
C16 C17 1.397(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(7) . ?
C19 H19 0.9500 . ?
C21 C22 1.409(8) . ?
C21 C26 1.413(8) . ?
C22 C23 1.368(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.537(7) . ?
C27 H27 1.0000 . ?
C28 C29 1.396(7) . ?
C28 C33 1.436(7) . ?
C29 C30 1.401(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.410(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.405(6) . ?
C32 H32 0.9500 . ?
C34 C35 1.535(6) . ?
C34 C54 1.564(7) . ?
C34 H34 1.0000 . ?
C35 C36 1.400(7) . ?
C35 C40 1.419(6) . ?
C36 C37 1.387(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.405(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(7) . ?
C39 H39 0.9500 . ?
C41 C42 1.422(7) . ?
C41 C46 1.427(7) . ?
C42 C43 1.374(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.517(7) . ?
C47 H47 1.0000 . ?
C48 C49 1.397(7) . ?
C48 C53 1.462(7) . ?
C49 C50 1.399(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.399(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.414(6) . ?
C52 H52 0.9500 . ?
C54 C55 1.526(7) . ?
C54 H54 1.0000 . ?
C55 C60 1.408(7) . ?
C55 C56 1.418(6) . ?
C56 C57 1.387(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.379(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.390(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.418(7) . ?
C59 H59 0.9500 . ?
C61 C62 1.499(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.506(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.512(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.529(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.519(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.524(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.524(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.492(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.504(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.502(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.473(17) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.477(15) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.520(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.505(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.476(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.500(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.481(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.425(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86A 1.470(13) . ?
C85 C86B 1.554(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 H85C 0.9900 . ?
C85 H85D 0.9900 . ?
C86A C87 1.542(13) . ?
C86A H86A 0.9900 . ?
C86A H86B 0.9900 . ?
C86B C87 1.454(13) . ?
C86B H86C 0.9900 . ?
C86B H86D 0.9900 . ?
C87 C88 1.505(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 H87C 0.9900 . ?
C87 H87D 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
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
Fe2 O1 C1 C2 -157.5(4) . . . . ?
Na5 O1 C1 C2 -69.0(5) . . . . ?
Na4 O1 C1 C2 92.4(5) . . . . ?
Fe2 O1 C1 C6 22.1(6) . . . . ?
Na5 O1 C1 C6 110.6(4) . . . . ?
Na4 O1 C1 C6 -88.1(5) . . . . ?
Fe2 O1 C1 Na5 -88.5(3) . . . . ?
Na4 O1 C1 Na5 161.3(3) . . . . ?
Fe2 O1 C1 Na4 110.1(4) . . . . ?
Na5 O1 C1 Na4 -161.3(3) . . . . ?
O1 C1 C2 C3 179.9(5) . . . . ?
C6 C1 C2 C3 0.4(8) . . . . ?
Na5 C1 C2 C3 132.0(6) . . . . ?
Na4 C1 C2 C3 -131.8(5) . . . . ?
C1 C2 C3 C4 0.0(10) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C3 C4 C5 C6 1.3(9) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C4 C5 C6 C7 -178.9(5) . . . . ?
O1 C1 C6 C5 -179.5(4) . . . . ?
C2 C1 C6 C5 0.0(7) . . . . ?
Na5 C1 C6 C5 -114.8(4) . . . . ?
Na4 C1 C6 C5 132.3(4) . . . . ?
O1 C1 C6 C7 -1.7(7) . . . . ?
C2 C1 C6 C7 177.9(4) . . . . ?
Na5 C1 C6 C7 63.0(6) . . . . ?
Na4 C1 C6 C7 -49.9(5) . . . . ?
C8 N1 C7 C6 67.9(5) . . . . ?
Fe1 N1 C7 C6 -142.7(3) . . . . ?
Fe2 N1 C7 C6 -67.5(4) . . . . ?
C8 N1 C7 C27 -170.5(4) . . . . ?
Fe1 N1 C7 C27 -21.1(5) . . . . ?
Fe2 N1 C7 C27 54.1(4) . . . . ?
C5 C6 C7 N1 -151.7(4) . . . . ?
C1 C6 C7 N1 30.4(6) . . . . ?
C5 C6 C7 C27 87.5(5) . . . . ?
C1 C6 C7 C27 -90.4(5) . . . . ?
C7 N1 C8 C9 -15.7(7) . . . . ?
Fe1 N1 C8 C9 -169.1(4) . . . . ?
Fe2 N1 C8 C9 111.1(5) . . . . ?
C7 N1 C8 C13 162.1(4) . . . . ?
Fe1 N1 C8 C13 8.6(5) . . . . ?
Fe2 N1 C8 C13 -71.1(5) . . . . ?
C7 N1 C8 Na4 -100.0(4) . . . . ?
Fe1 N1 C8 Na4 106.5(2) . . . . ?
Fe2 N1 C8 Na4 26.8(4) . . . . ?
N1 C8 C9 C10 176.3(5) . . . . ?
C13 C8 C9 C10 -1.5(7) . . . . ?
Na4 C8 C9 C10 -89.2(5) . . . . ?
N1 C8 C9 Na4 -94.5(4) . . . . ?
C13 C8 C9 Na4 87.8(4) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
Na4 C9 C10 C11 -73.1(5) . . . . ?
C9 C10 C11 C12 -0.1(8) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C14 N2 C13 C12 16.1(7) . . . . ?
Fe1 N2 C13 C12 166.9(4) . . . . ?
Fe3 N2 C13 C12 -115.5(5) . . . . ?
C14 N2 C13 C8 -159.3(4) . . . . ?
Fe1 N2 C13 C8 -8.5(5) . . . . ?
Fe3 N2 C13 C8 69.1(5) . . . . ?
C11 C12 C13 N2 -176.7(5) . . . . ?
C11 C12 C13 C8 -1.4(7) . . . . ?
N1 C8 C13 N2 -0.3(6) . . . . ?
C9 C8 C13 N2 177.6(4) . . . . ?
Na4 C8 C13 N2 -102.1(4) . . . . ?
N1 C8 C13 C12 -176.1(4) . . . . ?
C9 C8 C13 C12 1.9(7) . . . . ?
Na4 C8 C13 C12 82.2(4) . . . . ?
C13 N2 C14 C15 -73.3(5) . . . . ?
Fe1 N2 C14 C15 138.6(3) . . . . ?
Fe3 N2 C14 C15 70.1(4) . . . . ?
C13 N2 C14 C47 157.3(4) . . . . ?
Fe1 N2 C14 C47 9.1(5) . . . . ?
Fe3 N2 C14 C47 -59.4(3) . . . . ?
N2 C14 C15 C16 125.4(4) . . . . ?
C47 C14 C15 C16 -109.2(5) . . . . ?
N2 C14 C15 C20 -49.8(6) . . . . ?
C47 C14 C15 C20 75.6(6) . . . . ?
C20 C15 C16 C17 1.7(7) . . . . ?
C14 C15 C16 C17 -173.8(4) . . . . ?
C20 C15 C16 Na3 -59.1(4) . . . . ?
C14 C15 C16 Na3 125.4(4) . . . . ?
C15 C16 C17 C18 -2.3(8) . . . . ?
Na3 C16 C17 C18 65.2(4) . . . . ?
C15 C16 C17 Na3 -67.5(5) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
Na3 C17 C18 C19 70.8(5) . . . . ?
C16 C17 C18 Na3 -71.2(4) . . . . ?
C17 C18 C19 C20 3.5(8) . . . . ?
Na3 C18 C19 C20 74.8(5) . . . . ?
C17 C18 C19 Na3 -71.2(5) . . . . ?
Fe3 O2 C20 C19 -169.5(3) . . . . ?
Na2 O2 C20 C19 -7.0(6) . . . . ?
Na1 O2 C20 C19 97.9(4) . . . . ?
Fe3 O2 C20 C15 9.5(6) . . . . ?
Na2 O2 C20 C15 172.0(3) . . . . ?
Na1 O2 C20 C15 -83.1(5) . . . . ?
C18 C19 C20 O2 175.1(5) . . . . ?
Na3 C19 C20 O2 -117.7(4) . . . . ?
C18 C19 C20 C15 -4.0(7) . . . . ?
Na3 C19 C20 C15 63.3(4) . . . . ?
C16 C15 C20 O2 -177.6(4) . . . . ?
C14 C15 C20 O2 -2.5(7) . . . . ?
C16 C15 C20 C19 1.4(7) . . . . ?
C14 C15 C20 C19 176.5(4) . . . . ?
Fe1 O3 C21 C22 -127.7(4) . . . . ?
Na6 O3 C21 C22 87.3(5) . . . . ?
Fe1 O3 C21 C26 53.7(5) . . . . ?
Na6 O3 C21 C26 -91.4(4) . . . . ?
Fe1 O3 C21 Na6 145.0(4) . . . . ?
O3 C21 C22 C23 177.4(5) . . . . ?
C26 C21 C22 C23 -3.9(7) . . . . ?
Na6 C21 C22 C23 -136.6(4) . . . . ?
C21 C22 C23 C24 1.6(8) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C23 C24 C25 C26 0.3(7) . . . . ?
C24 C25 C26 C21 -2.5(7) . . . . ?
C24 C25 C26 C27 179.6(4) . . . . ?
O3 C21 C26 C25 -177.2(4) . . . . ?
C22 C21 C26 C25 4.2(6) . . . . ?
Na6 C21 C26 C25 134.4(3) . . . . ?
O3 C21 C26 C27 0.4(7) . . . . ?
C22 C21 C26 C27 -178.2(4) . . . . ?
Na6 C21 C26 C27 -48.0(5) . . . . ?
C28 N3 C27 C26 63.8(6) . . . . ?
Fe2 N3 C27 C26 -106.1(4) . . . . ?
C28 N3 C27 C7 -169.6(5) . . . . ?
Fe2 N3 C27 C7 20.6(5) . . . . ?
C25 C26 C27 N3 -155.1(4) . . . . ?
C21 C26 C27 N3 27.3(6) . . . . ?
C25 C26 C27 C7 83.0(5) . . . . ?
C21 C26 C27 C7 -94.6(5) . . . . ?
N1 C7 C27 N3 -49.8(5) . . . . ?
C6 C7 C27 N3 77.2(5) . . . . ?
N1 C7 C27 C26 80.0(5) . . . . ?
C6 C7 C27 C26 -153.0(4) . . . . ?
C27 N3 C28 C29 3.5(8) . . . . ?
Fe2 N3 C28 C29 173.6(4) . . . . ?
C27 N3 C28 C33 -176.0(5) . . . . ?
Fe2 N3 C28 C33 -5.8(6) . . . . ?
C27 N3 C28 Na6 -89.9(5) . . . . ?
Fe2 N3 C28 Na6 80.3(3) . . . . ?
N3 C28 C29 C30 180.0(5) . . . . ?
C33 C28 C29 C30 -0.6(8) . . . . ?
Na6 C28 C29 C30 -76.2(5) . . . . ?
N3 C28 C29 Na6 -103.8(5) . . . . ?
C33 C28 C29 Na6 75.6(5) . . . . ?
C28 C29 C30 C31 1.4(9) . . . . ?
Na6 C29 C30 C31 -63.8(6) . . . . ?
C29 C30 C31 C32 -0.6(10) . . . . ?
C30 C31 C32 C33 -0.9(9) . . . . ?
C34 N4 C33 C32 -16.7(7) . . . . ?
Fe2 N4 C33 C32 -172.5(4) . . . . ?
Na5 N4 C33 C32 105.8(5) . . . . ?
C34 N4 C33 C28 162.8(4) . . . . ?
Fe2 N4 C33 C28 7.0(5) . . . . ?
Na5 N4 C33 C28 -74.7(4) . . . . ?
C34 N4 C33 Na5 -122.4(4) . . . . ?
Fe2 N4 C33 Na5 81.7(2) . . . . ?
C34 N4 C33 Na6 85.3(4) . . . . ?
Fe2 N4 C33 Na6 -70.5(3) . . . . ?
Na5 N4 C33 Na6 -152.25(17) . . . . ?
C31 C32 C33 N4 -178.9(5) . . . . ?
C31 C32 C33 C28 1.7(8) . . . . ?
C31 C32 C33 Na5 -107.4(5) . . . . ?
C31 C32 C33 Na6 68.8(5) . . . . ?
N3 C28 C33 N4 -1.0(7) . . . . ?
C29 C28 C33 N4 179.5(5) . . . . ?
Na6 C28 C33 N4 -103.0(4) . . . . ?
N3 C28 C33 C32 178.6(5) . . . . ?
C29 C28 C33 C32 -0.9(8) . . . . ?
Na6 C28 C33 C32 76.5(4) . . . . ?
N3 C28 C33 Na5 -56.4(4) . . . . ?
C29 C28 C33 Na5 124.1(5) . . . . ?
Na6 C28 C33 Na5 -158.44(15) . . . . ?
N3 C28 C33 Na6 102.1(4) . . . . ?
C29 C28 C33 Na6 -77.4(5) . . . . ?
C33 N4 C34 C35 161.3(4) . . . . ?
Fe2 N4 C34 C35 -45.8(5) . . . . ?
Na5 N4 C34 C35 51.5(4) . . . . ?
C33 N4 C34 C54 -66.6(5) . . . . ?
Fe2 N4 C34 C54 86.3(4) . . . . ?
Na5 N4 C34 C54 -176.3(3) . . . . ?
N4 C34 C35 C36 -140.0(5) . . . . ?
C54 C34 C35 C36 90.4(5) . . . . ?
N4 C34 C35 C40 39.2(7) . . . . ?
C54 C34 C35 C40 -90.4(6) . . . . ?
C40 C35 C36 C37 -0.9(8) . . . . ?
C34 C35 C36 C37 178.4(5) . . . . ?
C35 C36 C37 C38 0.0(9) . . . . ?
C36 C37 C38 C39 -0.5(9) . . . . ?
C36 C37 C38 Na2 61.9(5) . . . . ?
C37 C38 C39 C40 2.0(9) . . . . ?
Na2 C38 C39 C40 -74.4(5) . . . . ?
C37 C38 C39 Na2 76.4(5) . . . . ?
Fe2 O4 C40 C39 143.6(4) . . . . ?
Fe3 O4 C40 C39 -121.3(4) . . . . ?
Na4 O4 C40 C39 38.7(5) . . . . ?
Fe2 O4 C40 C35 -37.0(6) . . . . ?
Fe3 O4 C40 C35 58.1(5) . . . . ?
Na4 O4 C40 C35 -141.9(4) . . . . ?
Fe2 O4 C40 Na2 -139.0(2) . . . . ?
Fe3 O4 C40 Na2 -43.9(3) . . . . ?
Na4 O4 C40 Na2 116.2(2) . . . . ?
C38 C39 C40 O4 176.5(5) . . . . ?
Na2 C39 C40 O4 97.7(4) . . . . ?
C38 C39 C40 C35 -2.9(8) . . . . ?
Na2 C39 C40 C35 -81.7(4) . . . . ?
C38 C39 C40 Na2 78.8(5) . . . . ?
C36 C35 C40 O4 -177.1(5) . . . . ?
C34 C35 C40 O4 3.7(8) . . . . ?
C36 C35 C40 C39 2.3(7) . . . . ?
C34 C35 C40 C39 -177.0(5) . . . . ?
C36 C35 C40 Na2 -68.2(5) . . . . ?
C34 C35 C40 Na2 112.6(5) . . . . ?
Na3 O5 C41 C42 26.1(5) 3_666 . . . ?
Na1 O5 C41 C42 158.2(4) . . . . ?
Na3 O5 C41 C42 -63.4(4) . . . . ?
Na3 O5 C41 C46 -156.7(4) 3_666 . . . ?
Na1 O5 C41 C46 -24.6(7) . . . . ?
Na3 O5 C41 C46 113.8(4) . . . . ?
Na3 O5 C41 Na3 89.5(2) 3_666 . . . ?
Na1 O5 C41 Na3 -138.4(4) . . . . ?
Na1 O5 C41 Na3 132.1(5) . . . 3_666 ?
Na3 O5 C41 Na3 -89.5(2) . . . 3_666 ?
O5 C41 C42 C43 176.4(5) . . . . ?
C46 C41 C42 C43 -1.1(8) . . . . ?
Na3 C41 C42 C43 123.8(5) . . . . ?
Na3 C41 C42 C43 -165.9(5) 3_666 . . . ?
O5 C41 C42 Na3 52.6(4) . . . . ?
C46 C41 C42 Na3 -124.8(4) . . . . ?
Na3 C41 C42 Na3 70.32(11) 3_666 . . . ?
C41 C42 C43 C44 2.3(9) . . . . ?
Na3 C42 C43 C44 89.1(7) . . . . ?
C42 C43 C44 C45 -2.1(10) . . . . ?
C43 C44 C45 C46 0.8(10) . . . . ?
C44 C45 C46 C41 0.4(8) . . . . ?
C44 C45 C46 C47 -176.1(5) . . . . ?
O5 C41 C46 C45 -177.6(4) . . . . ?
C42 C41 C46 C45 -0.2(7) . . . . ?
Na3 C41 C46 C45 -100.8(5) . . . . ?
Na3 C41 C46 C45 136.0(8) 3_666 . . . ?
O5 C41 C46 C47 -1.5(7) . . . . ?
C42 C41 C46 C47 175.8(4) . . . . ?
Na3 C41 C46 C47 75.3(5) . . . . ?
Na3 C41 C46 C47 -47.9(11) 3_666 . . . ?
C48 N5 C47 C46 61.4(6) . . . . ?
Fe3 N5 C47 C46 -135.7(4) . . . . ?
Na1 N5 C47 C46 -42.4(5) . . . . ?
C48 N5 C47 C14 -170.0(4) . . . . ?
Fe3 N5 C47 C14 -7.1(5) . . . . ?
Na1 N5 C47 C14 86.3(4) . . . . ?
C45 C46 C47 N5 -147.2(5) . . . . ?
C41 C46 C47 N5 36.7(7) . . . . ?
C45 C46 C47 C14 86.7(5) . . . . ?
C41 C46 C47 C14 -89.4(5) . . . . ?
N2 C14 C47 N5 47.3(5) . . . . ?
C15 C14 C47 N5 -82.2(5) . . . . ?
N2 C14 C47 C46 -178.7(4) . . . . ?
C15 C14 C47 C46 51.7(5) . . . . ?
C47 N5 C48 C49 -2.9(8) . . . . ?
Fe3 N5 C48 C49 -166.5(4) . . . . ?
Na1 N5 C48 C49 120.1(5) . . . . ?
C47 N5 C48 C53 176.2(4) . . . . ?
Fe3 N5 C48 C53 12.6(5) . . . . ?
Na1 N5 C48 C53 -60.8(4) . . . . ?
C47 N5 C48 Na1 -122.9(4) . . . . ?
Fe3 N5 C48 Na1 73.4(2) . . . . ?
N5 C48 C49 C50 179.8(5) . . . . ?
C53 C48 C49 C50 0.7(8) . . . . ?
Na1 C48 C49 C50 -92.1(6) . . . . ?
C48 C49 C50 C51 0.6(9) . . . . ?
C49 C50 C51 C52 -1.2(9) . . . . ?
C50 C51 C52 C53 0.4(8) . . . . ?
C50 C51 C52 Na6 -82.1(5) . . . . ?
C54 N6 C53 C52 1.5(7) . . . . ?
Fe3 N6 C53 C52 169.1(4) . . . . ?
Na1 N6 C53 C52 -120.3(5) . . . . ?
C54 N6 C53 C48 -176.5(4) . . . . ?
Fe3 N6 C53 C48 -8.9(5) . . . . ?
Na1 N6 C53 C48 61.7(4) . . . . ?
C54 N6 C53 Na1 121.8(4) . . . . ?
Fe3 N6 C53 Na1 -70.6(2) . . . . ?
C54 N6 C53 Na6 -70.3(4) . . . . ?
Fe3 N6 C53 Na6 97.3(3) . . . . ?
Na1 N6 C53 Na6 167.92(17) . . . . ?
C51 C52 C53 N6 -177.1(5) . . . . ?
Na6 C52 C53 N6 -87.6(5) . . . . ?
C51 C52 C53 C48 0.9(7) . . . . ?
Na6 C52 C53 C48 90.4(4) . . . . ?
C51 C52 C53 Na1 92.6(6) . . . . ?
Na6 C52 C53 Na1 -177.9(3) . . . . ?
C51 C52 C53 Na6 -89.5(5) . . . . ?
N5 C48 C53 N6 -2.4(6) . . . . ?
C49 C48 C53 N6 176.7(4) . . . . ?
Na1 C48 C53 N6 -58.6(4) . . . . ?
N5 C48 C53 C52 179.4(4) . . . . ?
C49 C48 C53 C52 -1.5(7) . . . . ?
Na1 C48 C53 C52 123.2(4) . . . . ?
N5 C48 C53 Na1 56.2(3) . . . . ?
C49 C48 C53 Na1 -124.7(4) . . . . ?
N5 C48 C53 Na6 -109.0(4) . . . . ?
C49 C48 C53 Na6 70.2(5) . . . . ?
Na1 C48 C53 Na6 -165.14(19) . . . . ?
C53 N6 C54 C55 -81.0(5) . . . . ?
Fe3 N6 C54 C55 113.2(4) . . . . ?
Na1 N6 C54 C55 15.5(5) . . . . ?
C53 N6 C54 C34 145.9(4) . . . . ?
Fe3 N6 C54 C34 -19.9(6) . . . . ?
Na1 N6 C54 C34 -117.6(4) . . . . ?
N4 C34 C54 N6 -56.0(5) . . . . ?
C35 C34 C54 N6 73.5(5) . . . . ?
N4 C34 C54 C55 169.2(3) . . . . ?
C35 C34 C54 C55 -61.3(5) . . . . ?
N6 C54 C55 C60 -44.8(7) . . . . ?
C34 C54 C55 C60 88.8(5) . . . . ?
N6 C54 C55 C56 136.5(4) . . . . ?
C34 C54 C55 C56 -89.9(5) . . . . ?
C60 C55 C56 C57 -2.7(8) . . . . ?
C54 C55 C56 C57 176.1(5) . . . . ?
C55 C56 C57 C58 -1.1(8) . . . . ?
C56 C57 C58 C59 2.2(8) . . . . ?
C57 C58 C59 C60 0.3(8) . . . . ?
Na2 O6 C60 C55 -85.5(6) . . . . ?
Na1 O6 C60 C55 61.0(6) . . . . ?
Na2 O6 C60 C59 95.1(6) . . . . ?
Na1 O6 C60 C59 -118.4(4) . . . . ?
C56 C55 C60 O6 -174.4(5) . . . . ?
C54 C55 C60 O6 6.9(8) . . . . ?
C56 C55 C60 C59 5.0(7) . . . . ?
C54 C55 C60 C59 -173.7(5) . . . . ?
C58 C59 C60 O6 175.5(5) . . . . ?
C58 C59 C60 C55 -4.0(8) . . . . ?
C64 O7 C61 C62 34.0(9) . . . . ?
Na2 O7 C61 C62 -158.0(5) . . . . ?
O7 C61 C62 C63 -37.5(8) . . . . ?
C61 C62 C63 C64 27.1(10) . . . . ?
C61 O7 C64 C63 -15.6(11) . . . . ?
Na2 O7 C64 C63 -177.8(5) . . . . ?
C62 C63 C64 O7 -8.3(11) . . . . ?
C68 O8 C65 C66 0.7(6) . . . . ?
Na3 O8 C65 C66 -137.4(4) . . . . ?
Na1 O8 C65 C66 121.4(4) 3_666 . . . ?
O8 C65 C66 C67 -24.0(6) . . . . ?
C65 C66 C67 C68 37.0(6) . . . . ?
C65 O8 C68 C67 23.1(6) . . . . ?
Na3 O8 C68 C67 157.6(4) . . . . ?
Na1 O8 C68 C67 -104.5(4) 3_666 . . . ?
C66 C67 C68 O8 -37.5(6) . . . . ?
C72 O9 C69 C70 -33.3(7) . . . . ?
Na4 O9 C69 C70 131.1(5) . . . . ?
O9 C69 C70 C71 13.8(8) . . . . ?
C69 C70 C71 C72 9.8(7) . . . . ?
C69 O9 C72 C71 40.0(7) . . . . ?
Na4 O9 C72 C71 -122.9(5) . . . . ?
C70 C71 C72 O9 -30.5(7) . . . . ?
C76 O10 C73 C74 -18.8(11) . . . . ?
Na4 O10 C73 C74 146.8(7) . . . . ?
O10 C73 C74 C75 33.0(13) . . . . ?
C73 C74 C75 C76 -34.4(16) . . . . ?
C73 O10 C76 C75 -3.0(14) . . . . ?
Na4 O10 C76 C75 -170.6(9) . . . . ?
C74 C75 C76 O10 23.9(17) . . . . ?
C80 O11 C77 C78 2.3(9) . . . . ?
Na5 O11 C77 C78 157.0(5) . . . . ?
O11 C77 C78 C79 -22.5(10) . . . . ?
C77 C78 C79 C80 32.5(10) . . . . ?
C77 O11 C80 C79 19.8(10) . . . . ?
Na5 O11 C80 C79 -136.5(6) . . . . ?
C78 C79 C80 O11 -33.2(10) . . . . ?
C84 O12 C81 C82 17.2(12) . . . . ?
Na5 O12 C81 C82 166.7(7) . . . . ?
O12 C81 C82 C83 -10.6(15) . . . . ?
C81 C82 C83 C84 0.2(17) . . . . ?
C82 C83 C84 O12 10.6(16) . . . . ?
C81 O12 C84 C83 -17.8(13) . . . . ?
Na5 O12 C84 C83 -167.6(9) . . . . ?
C88 O13 C85 C86A 18.9(10) . . . . ?
Na6 O13 C85 C86A -151.3(8) . . . . ?
C88 O13 C85 C86B -13.9(11) . . . . ?
Na6 O13 C85 C86B 175.9(8) . . . . ?
O13 C85 C86A C87 -31.5(12) . . . . ?
O13 C85 C86B C87 21.2(15) . . . . ?
C85 C86B C87 C88 -20.3(15) . . . . ?
C85 C86A C87 C88 31.7(13) . . . . ?
C85 O13 C88 C87 1.6(10) . . . . ?
Na6 O13 C88 C87 171.7(6) . . . . ?
C86B C87 C88 O13 12.3(13) . . . . ?
C86A C87 C88 O13 -20.2(12) . . . . ?
