#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/04/7020459.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_7020459
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Kuzmin, Alexey V.'
'Simonov, Sergey V.'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Saito, Gunzi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Ionic compound containing iron phthalocyanine (Fe(I)Pc)(-) anions and
 (C(70)(-))(2) dimers. Optical and magnetic properties of (Fe(I)Pc)(-) in
 the solid state.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13841
_journal_page_last               13847
_journal_paper_doi               10.1039/c2dt31587d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
;
2(C70), 8(C18 H36 N2 Na O6), 6(C32 H16 Fe N8),
0.66(C6 H4 Cl2), 0.34(C6 H14), 8(C6 H4 Cl2)
;
_chemical_formula_sum            'C530 H423.5 Cl17.5 Fe6 N64 Na8 O48'
_chemical_formula_weight         9596.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
SHELXL-97
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.079(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.4456(5)
_cell_length_b                   38.8603(6)
_cell_length_c                   25.4496(5)
_cell_measurement_reflns_used    76007
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      30.3516
_cell_measurement_theta_min      1.4637
_cell_volume                     21913.5(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1999), Adobe Illustrator'
_computing_publication_material
;
enCIFer (Allen et al., 2004), SHELXL-97 (Sheldrick, 2008),
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(1)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            267369
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9954
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3199
_refine_ls_number_reflns         54291
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0604P)²+10.5142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                43617
_reflns_number_total             54291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31587d.txt
_cod_data_source_block           C70_CryptNa_FePc_cr1_130K
_cod_original_cell_volume        21913.5(7)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C530 H423.50 Cl17.50 Fe6 N64 Na8 O48'
_cod_database_code               7020459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.09374(7) 0.48133(4) 0.11020(7) 0.0226(3) Uani 1 1 d . . .
C2 C -0.04135(7) 0.53116(4) 0.03782(6) 0.0214(3) Uani 1 1 d . . .
C3 C 0.08248(7) 0.53926(4) 0.09888(7) 0.0220(3) Uani 1 1 d . . .
C4 C -0.14930(7) 0.48207(5) 0.11382(7) 0.0253(3) Uani 1 1 d . . .
C5 C -0.07557(8) 0.49715(5) 0.31532(7) 0.0282(4) Uani 1 1 d . . .
C6 C 0.12024(8) 0.52734(5) 0.37100(7) 0.0293(4) Uani 1 1 d . . .
C7 C -0.09607(7) 0.51716(4) 0.04315(6) 0.0222(3) Uani 1 1 d . . .
C8 C 0.06318(7) 0.50724(4) 0.07256(7) 0.0215(3) Uani 1 1 d . . .
C9 C -0.15587(7) 0.51735(5) 0.10728(7) 0.0254(3) Uani 1 1 d . . .
C10 C -0.11436(8) 0.54659(5) 0.25405(8) 0.0288(4) Uani 1 1 d . . .
C11 C -0.02451(8) 0.42919(4) 0.12305(7) 0.0239(3) Uani 1 1 d . . .
C12 C 0.13662(7) 0.49724(5) 0.15935(7) 0.0232(3) Uani 1 1 d . . .
C13 C 0.12968(7) 0.53339(5) 0.15235(7) 0.0233(3) Uani 1 1 d . . .
C14 C -0.02006(7) 0.56218(4) 0.06357(7) 0.0222(3) Uani 1 1 d . . .
C15 C 0.06614(7) 0.45025(4) 0.11680(7) 0.0235(3) Uani 1 1 d . . .
C16 C -0.03016(7) 0.47109(4) 0.04941(6) 0.0210(3) Uani 1 1 d . . .
C17 C -0.08233(8) 0.53245(5) 0.30854(7) 0.0288(4) Uani 1 1 d . . .
C18 C -0.05928(8) 0.44656(5) 0.27295(7) 0.0269(4) Uani 1 1 d . . .
C19 C 0.15870(7) 0.52719(5) 0.33882(7) 0.0279(4) Uani 1 1 d . . .
C20 C 0.02232(8) 0.54137(5) 0.36957(7) 0.0289(4) Uani 1 1 d . . .
C21 C -0.08912(7) 0.48026(4) 0.05016(6) 0.0218(3) Uani 1 1 d . . .
C22 C 0.08463(8) 0.59600(4) 0.24149(7) 0.0279(4) Uani 1 1 d . . .
C23 C -0.02508(8) 0.60176(4) 0.19121(7) 0.0272(4) Uani 1 1 d . . .
C24 C -0.11612(7) 0.46287(4) 0.08444(7) 0.0241(3) Uani 1 1 d . . .
C25 C 0.02194(8) 0.42276(4) 0.17521(7) 0.0250(3) Uani 1 1 d . . .
C26 C 0.16812(7) 0.49583(5) 0.31246(7) 0.0278(4) Uani 1 1 d . . .
C27 C 0.12165(7) 0.45018(4) 0.21935(7) 0.0258(3) Uani 1 1 d . . .
C28 C 0.13832(7) 0.55575(5) 0.19827(7) 0.0247(3) Uani 1 1 d . . .
C29 C -0.10075(8) 0.47452(5) 0.26800(7) 0.0273(4) Uani 1 1 d . . .
C30 C 0.15234(7) 0.48185(5) 0.21272(7) 0.0247(3) Uani 1 1 d . . .
C31 C 0.15683(8) 0.55501(5) 0.30076(7) 0.0281(4) Uani 1 1 d . . .
C32 C -0.13715(7) 0.46719(5) 0.16869(7) 0.0260(3) Uani 1 1 d . . .
C33 C -0.00875(8) 0.45175(5) 0.32336(7) 0.0276(4) Uani 1 1 d . . .
C34 C 0.08979(8) 0.49587(5) 0.37735(7) 0.0278(4) Uani 1 1 d . . .
C35 C 0.04385(7) 0.56749(4) 0.09386(7) 0.0233(3) Uani 1 1 d . . .
C36 C 0.09613(8) 0.58445(4) 0.19326(7) 0.0264(4) Uani 1 1 d . . .
C37 C 0.04905(8) 0.44333(4) 0.32379(7) 0.0273(4) Uani 1 1 d . . .
C38 C 0.07845(8) 0.55566(5) 0.36584(7) 0.0298(4) Uani 1 1 d . . .
C39 C 0.00212(7) 0.44628(4) 0.08625(7) 0.0226(3) Uani 1 1 d . . .
C40 C 0.11379(8) 0.44348(4) 0.27089(7) 0.0260(3) Uani 1 1 d . . .
C41 C -0.01889(8) 0.48279(5) 0.34984(7) 0.0280(4) Uani 1 1 d . . .
C42 C 0.02480(9) 0.60482(4) 0.24073(8) 0.0290(4) Uani 1 1 d . . .
C43 C -0.08271(8) 0.43698(4) 0.12175(7) 0.0247(3) Uani 1 1 d . . .
C44 C 0.11677(8) 0.58195(5) 0.29587(7) 0.0292(4) Uani 1 1 d . . .
C45 C 0.07741(8) 0.43626(4) 0.17129(7) 0.0245(3) Uani 1 1 d . . .
C46 C -0.03280(9) 0.55521(5) 0.33590(7) 0.0299(4) Uani 1 1 d . . .
C47 C -0.15074(7) 0.53894(5) 0.15483(7) 0.0269(4) Uani 1 1 d . . .
C48 C -0.14264(7) 0.52493(5) 0.20817(7) 0.0271(4) Uani 1 1 d . . .
C49 C -0.05344(8) 0.58060(4) 0.09367(7) 0.0243(3) Uani 1 1 d . . .
C50 C 0.00033(7) 0.50198(4) 0.03102(6) 0.0206(3) Uani 1 1 d . . .
C51 C 0.00940(8) 0.42231(4) 0.22606(7) 0.0255(3) Uani 1 1 d . . .
C52 C 0.16601(7) 0.54098(5) 0.25144(7) 0.0260(4) Uani 1 1 d . . .
C53 C 0.13896(8) 0.46583(5) 0.31838(7) 0.0277(4) Uani 1 1 d . . .
C54 C -0.09587(8) 0.43922(4) 0.17339(7) 0.0261(4) Uani 1 1 d . . .
C55 C -0.08166(8) 0.58772(4) 0.19491(8) 0.0281(4) Uani 1 1 d . . .
C56 C 0.09935(8) 0.46570(5) 0.35161(7) 0.0275(4) Uani 1 1 d . . .
C57 C 0.17285(7) 0.50447(5) 0.25835(7) 0.0266(4) Uani 1 1 d . . .
C58 C -0.01149(8) 0.59697(4) 0.14133(7) 0.0258(3) Uani 1 1 d . . .
C59 C -0.12057(8) 0.56988(5) 0.14822(7) 0.0266(4) Uani 1 1 d . . .
C60 C -0.12993(7) 0.53535(5) 0.07062(7) 0.0245(3) Uani 1 1 d . . .
C61 C 0.02928(8) 0.50482(5) 0.37671(7) 0.0276(4) Uani 1 1 d . . .
C62 C 0.05838(8) 0.42942(4) 0.27470(7) 0.0268(4) Uani 1 1 d . . .
C63 C -0.05201(8) 0.43096(4) 0.22507(7) 0.0259(3) Uani 1 1 d . . .
C64 C 0.01964(9) 0.59613(4) 0.29400(8) 0.0305(4) Uani 1 1 d . . .
C65 C -0.03392(9) 0.58283(5) 0.29780(8) 0.0300(4) Uani 1 1 d . . .
C66 C -0.13549(7) 0.48745(5) 0.21527(7) 0.0267(4) Uani 1 1 d . . .
C67 C 0.04853(8) 0.58836(4) 0.14161(7) 0.0249(3) Uani 1 1 d . . .
C68 C 0.07687(9) 0.58237(5) 0.32887(7) 0.0303(4) Uani 1 1 d . . .
C69 C -0.10772(7) 0.56756(4) 0.09663(7) 0.0253(3) Uani 1 1 d . . .
C70 C -0.08428(8) 0.57754(5) 0.24752(8) 0.0296(4) Uani 1 1 d . . .
Fe1 Fe 0.001173(10) 0.223118(6) 0.201983(10) 0.01886(5) Uani 1 1 d . . .
N1 N -0.01084(6) 0.25826(3) 0.14634(6) 0.0200(3) Uani 1 1 d . . .
N2 N 0.01360(6) 0.25782(3) 0.25819(6) 0.0205(3) Uani 1 1 d . . .
N3 N -0.01613(6) 0.18846(3) 0.14542(6) 0.0211(3) Uani 1 1 d . . .
N4 N 0.01641(6) 0.18790(3) 0.25794(6) 0.0213(3) Uani 1 1 d . . .
N5 N -0.00218(6) 0.13615(4) 0.20105(6) 0.0238(3) Uani 1 1 d . . .
N6 N 0.00230(6) 0.31011(4) 0.20292(6) 0.0213(3) Uani 1 1 d . . .
N7 N -0.03501(6) 0.22375(3) 0.06225(6) 0.0215(3) Uani 1 1 d . . .
N8 N 0.03539(6) 0.22247(4) 0.34149(6) 0.0233(3) Uani 1 1 d . . .
C71 C -0.03317(7) 0.13557(4) 0.09997(7) 0.0239(3) Uani 1 1 d . . .
C72 C -0.04241(7) 0.16135(4) 0.05931(7) 0.0238(3) Uani 1 1 d . . .
C73 C -0.02394(7) 0.28616(4) 0.06234(7) 0.0209(3) Uani 1 1 d . . .
C74 C 0.02863(7) 0.13456(4) 0.30209(7) 0.0241(3) Uani 1 1 d . . .
C75 C -0.01624(7) 0.15312(4) 0.15325(7) 0.0228(3) Uani 1 1 d . . .
C76 C 0.02507(7) 0.25240(4) 0.31456(7) 0.0213(3) Uani 1 1 d . . .
C77 C -0.01143(7) 0.31141(4) 0.10386(7) 0.0208(3) Uani 1 1 d . . .
C78 C -0.00493(7) 0.29367(4) 0.15562(7) 0.0202(3) Uani 1 1 d . . .
C79 C -0.03156(7) 0.19399(4) 0.08863(7) 0.0212(3) Uani 1 1 d . . .
C80 C -0.02398(7) 0.25339(4) 0.08962(7) 0.0202(3) Uani 1 1 d . . .
C81 C 0.01476(7) 0.31060(4) 0.30185(7) 0.0220(3) Uani 1 1 d . . .
C82 C 0.00886(7) 0.29319(4) 0.24987(7) 0.0206(3) Uani 1 1 d . . .
C83 C 0.02542(7) 0.28495(4) 0.34251(7) 0.0227(3) Uani 1 1 d . . .
C84 C 0.01327(7) 0.15257(4) 0.24917(7) 0.0227(3) Uani 1 1 d . . .
C85 C 0.04137(7) 0.15984(4) 0.34329(7) 0.0242(3) Uani 1 1 d . . .
C86 C -0.04036(8) 0.10091(4) 0.08516(8) 0.0290(4) Uani 1 1 d . . .
H86 H -0.0340 0.0834 0.1126 0.035 Uiso 1 1 calc R . .
C87 C -0.03411(7) 0.29503(4) 0.00693(7) 0.0243(3) Uani 1 1 d . . .
H87 H -0.0429 0.2780 -0.0213 0.029 Uiso 1 1 calc R . .
C88 C -0.03094(8) 0.32971(5) -0.00559(8) 0.0264(3) Uani 1 1 d . . .
H88 H -0.0377 0.3364 -0.0431 0.032 Uiso 1 1 calc R . .
C89 C 0.03207(7) 0.19292(4) 0.31483(7) 0.0224(3) Uani 1 1 d . . .
C90 C 0.01318(8) 0.34539(4) 0.31534(8) 0.0259(3) Uani 1 1 d . . .
H90 H 0.0055 0.3627 0.2876 0.031 Uiso 1 1 calc R . .
C91 C -0.05827(7) 0.15313(4) 0.00307(7) 0.0255(3) Uani 1 1 d . . .
H91 H -0.0637 0.1706 -0.0243 0.031 Uiso 1 1 calc R . .
C92 C 0.03435(8) 0.32802(5) 0.41148(8) 0.0307(4) Uani 1 1 d . . .
H92 H 0.0413 0.3344 0.4491 0.037 Uiso 1 1 calc R . .
C93 C 0.03181(8) 0.09963(5) 0.31550(8) 0.0288(4) Uani 1 1 d . . .
H93 H 0.0218 0.0825 0.2873 0.035 Uiso 1 1 calc R . .
C94 C 0.02311(8) 0.35376(5) 0.37057(8) 0.0302(4) Uani 1 1 d . . .
H94 H 0.0223 0.3772 0.3809 0.036 Uiso 1 1 calc R . .
C95 C -0.06587(8) 0.11865(5) -0.01155(8) 0.0297(4) Uani 1 1 d . . .
H95 H -0.0772 0.1124 -0.0497 0.036 Uiso 1 1 calc R . .
C96 C -0.00808(7) 0.34620(4) 0.09113(7) 0.0243(3) Uani 1 1 d . . .
H96 H 0.0007 0.3633 0.1194 0.029 Uiso 1 1 calc R . .
C97 C -0.01787(8) 0.35507(4) 0.03617(8) 0.0263(3) Uani 1 1 d . . .
H97 H -0.0157 0.3785 0.0265 0.032 Uiso 1 1 calc R . .
C98 C 0.03549(8) 0.29345(5) 0.39806(8) 0.0276(4) Uani 1 1 d . . .
H98 H 0.0429 0.2761 0.4258 0.033 Uiso 1 1 calc R . .
C99 C 0.05923(8) 0.15099(5) 0.39948(8) 0.0286(4) Uani 1 1 d . . .
H99 H 0.0676 0.1681 0.4276 0.034 Uiso 1 1 calc R . .
C100 C 0.05017(9) 0.09078(5) 0.37150(8) 0.0335(4) Uani 1 1 d . . .
H100 H 0.0531 0.0672 0.3818 0.040 Uiso 1 1 calc R . .
C101 C -0.05707(9) 0.09281(5) 0.02898(8) 0.0314(4) Uani 1 1 d . . .
H101 H -0.0627 0.0694 0.0178 0.038 Uiso 1 1 calc R . .
C102 C 0.06435(9) 0.11612(5) 0.41288(8) 0.0332(4) Uani 1 1 d . . .
H102 H 0.0777 0.1094 0.4509 0.040 Uiso 1 1 calc R . .
Fe2 Fe 0.496602(10) 0.298668(6) 0.184028(10) 0.01865(5) Uani 1 1 d . . .
N11 N 0.51243(6) 0.33995(3) 0.22789(6) 0.0214(3) Uani 1 1 d . . .
N12 N 0.48327(6) 0.25737(3) 0.14002(6) 0.0200(3) Uani 1 1 d . . .
N13 N 0.51492(6) 0.27164(3) 0.25044(6) 0.0202(3) Uani 1 1 d . . .
N14 N 0.47693(6) 0.32566(3) 0.11770(6) 0.0214(3) Uani 1 1 d . . .
N15 N 0.48835(6) 0.38387(4) 0.15568(6) 0.0249(3) Uani 1 1 d . . .
N16 N 0.54226(6) 0.31638(4) 0.32149(6) 0.0231(3) Uani 1 1 d . . .
N17 N 0.46080(6) 0.28111(4) 0.04694(6) 0.0230(3) Uani 1 1 d . . .
N18 N 0.49754(6) 0.21374(3) 0.21202(6) 0.0213(3) Uani 1 1 d . . .
C103 C 0.47580(7) 0.36149(4) 0.11437(7) 0.0232(3) Uani 1 1 d . . .
C104 C 0.46162(7) 0.37250(4) 0.05713(8) 0.0256(3) Uani 1 1 d . . .
C105 C 0.54016(7) 0.25525(4) 0.34301(7) 0.0219(3) Uani 1 1 d . . .
C106 C 0.52334(7) 0.22549(4) 0.31058(7) 0.0213(3) Uani 1 1 d . . .
C107 C 0.46786(7) 0.21932(4) 0.06622(7) 0.0230(3) Uani 1 1 d . . .
C108 C 0.53687(8) 0.37810(4) 0.30222(8) 0.0266(4) Uani 1 1 d . . .
C109 C 0.47827(7) 0.19970(4) 0.11465(7) 0.0225(3) Uani 1 1 d . . .
C110 C 0.50570(7) 0.37351(4) 0.20803(7) 0.0231(3) Uani 1 1 d . . .
C111 C 0.47021(7) 0.25520(4) 0.08295(7) 0.0212(3) Uani 1 1 d . . .
C112 C 0.50955(7) 0.23613(4) 0.25330(7) 0.0201(3) Uani 1 1 d . . .
C113 C 0.53169(7) 0.34202(4) 0.28541(7) 0.0231(3) Uani 1 1 d . . .
C114 C 0.48751(7) 0.22392(4) 0.16002(7) 0.0208(3) Uani 1 1 d . . .
C115 C 0.52078(8) 0.39761(4) 0.25385(8) 0.0262(4) Uani 1 1 d . . .
C116 C 0.45480(7) 0.34255(4) 0.02527(8) 0.0253(3) Uani 1 1 d . . .
C117 C 0.46367(7) 0.31364(4) 0.06354(7) 0.0227(3) Uani 1 1 d . . .
C118 C 0.53376(7) 0.28382(4) 0.30479(7) 0.0212(3) Uani 1 1 d . . .
C119 C 0.52379(8) 0.19312(4) 0.33493(7) 0.0246(3) Uani 1 1 d . . .
H119 H 0.5119 0.1730 0.3128 0.030 Uiso 1 1 calc R . .
C120 C 0.47925(8) 0.16379(4) 0.11369(8) 0.0270(4) Uani 1 1 d . . .
H120 H 0.4864 0.1507 0.1468 0.032 Uiso 1 1 calc R . .
C121 C 0.55016(11) 0.42965(5) 0.35582(9) 0.0396(5) Uani 1 1 d . . .
H121 H 0.5600 0.4410 0.3907 0.048 Uiso 1 1 calc R . .
C122 C 0.51915(9) 0.43367(5) 0.25503(9) 0.0312(4) Uani 1 1 d . . .
H122 H 0.5080 0.4469 0.2218 0.037 Uiso 1 1 calc R . .
C123 C 0.55154(10) 0.39401(5) 0.35422(9) 0.0345(4) Uani 1 1 d . . .
H123 H 0.5621 0.3808 0.3874 0.041 Uiso 1 1 calc R . .
C124 C 0.45842(8) 0.20312(5) 0.01508(7) 0.0271(4) Uani 1 1 d . . .
H124 H 0.4517 0.2161 -0.0180 0.033 Uiso 1 1 calc R . .
C125 C 0.53447(10) 0.44927(5) 0.30691(9) 0.0377(5) Uani 1 1 d . . .
H125 H 0.5343 0.4737 0.3093 0.045 Uiso 1 1 calc R . .
C126 C 0.45674(8) 0.40516(5) 0.03321(9) 0.0310(4) Uani 1 1 d . . .
H126 H 0.4613 0.4254 0.0551 0.037 Uiso 1 1 calc R . .
C127 C 0.44347(8) 0.34425(5) -0.03178(8) 0.0307(4) Uani 1 1 d . . .
H127 H 0.4391 0.3240 -0.0536 0.037 Uiso 1 1 calc R . .
C128 C 0.56004(8) 0.22124(5) 0.42483(8) 0.0294(4) Uani 1 1 d . . .
H128 H 0.5728 0.2193 0.4642 0.035 Uiso 1 1 calc R . .
C129 C 0.45912(8) 0.16735(5) 0.01404(8) 0.0295(4) Uani 1 1 d . . .
H129 H 0.4525 0.1558 -0.0204 0.035 Uiso 1 1 calc R . .
C130 C 0.55947(8) 0.25335(5) 0.40099(7) 0.0266(3) Uani 1 1 d . . .
H130 H 0.5718 0.2734 0.4233 0.032 Uiso 1 1 calc R . .
C131 C 0.43871(9) 0.37681(5) -0.05568(9) 0.0370(4) Uani 1 1 d . . .
H131 H 0.4311 0.3788 -0.0946 0.044 Uiso 1 1 calc R . .
C132 C 0.54221(8) 0.19142(5) 0.39241(8) 0.0276(4) Uani 1 1 d . . .
H132 H 0.5428 0.1698 0.4101 0.033 Uiso 1 1 calc R . .
C133 C 0.46939(9) 0.14786(5) 0.06276(8) 0.0315(4) Uani 1 1 d . . .
H133 H 0.4696 0.1234 0.0608 0.038 Uiso 1 1 calc R . .
C134 C 0.44494(9) 0.40677(5) -0.02354(9) 0.0361(4) Uani 1 1 d . . .
H134 H 0.4410 0.4286 -0.0412 0.043 Uiso 1 1 calc R . .
Fe3 Fe 0.5000 0.5000 0.0000 0.01773(6) Uani 1 2 d S . .
N21 N 0.55748(6) 0.49888(3) 0.07349(6) 0.0199(3) Uani 1 1 d . . .
N22 N 0.43584(6) 0.49714(3) 0.03151(6) 0.0194(3) Uani 1 1 d . . .
N23 N 0.34818(6) 0.49836(4) -0.05232(6) 0.0222(3) Uani 1 1 d . . .
N24 N 0.49188(6) 0.49438(3) 0.13035(6) 0.0207(3) Uani 1 1 d . . .
C135 C 0.37436(7) 0.49720(4) 0.00208(7) 0.0215(3) Uani 1 1 d . . .
C136 C 0.61984(7) 0.49989(4) 0.08668(7) 0.0208(3) Uani 1 1 d . . .
C137 C 0.54554(7) 0.49669(4) 0.12332(7) 0.0205(3) Uani 1 1 d . . .
C138 C 0.44135(7) 0.49450(4) 0.08739(7) 0.0203(3) Uani 1 1 d . . .
C139 C 0.64819(7) 0.49815(4) 0.14610(7) 0.0213(3) Uani 1 1 d . . .
C140 C 0.33988(7) 0.49548(4) 0.04006(7) 0.0228(3) Uani 1 1 d . . .
C141 C 0.60182(7) 0.49634(4) 0.16944(7) 0.0212(3) Uani 1 1 d . . .
C142 C 0.38173(7) 0.49282(4) 0.09356(7) 0.0223(3) Uani 1 1 d . . .
C143 C 0.70902(7) 0.49692(4) 0.17888(7) 0.0251(3) Uani 1 1 d . . .
H143 H 0.7402 0.4985 0.1628 0.030 Uiso 1 1 calc R . .
C144 C 0.61525(8) 0.49363(5) 0.22685(7) 0.0255(3) Uani 1 1 d . . .
H144 H 0.5842 0.4932 0.2432 0.031 Uiso 1 1 calc R . .
C145 C 0.72208(8) 0.49334(5) 0.23585(8) 0.0286(4) Uani 1 1 d . . .
H145 H 0.7629 0.4920 0.2593 0.034 Uiso 1 1 calc R . .
C146 C 0.36264(8) 0.48957(5) 0.13968(7) 0.0265(3) Uani 1 1 d . . .
H146 H 0.3909 0.4869 0.1760 0.032 Uiso 1 1 calc R . .
C147 C 0.30058(8) 0.49033(5) 0.13084(8) 0.0296(4) Uani 1 1 d . . .
H147 H 0.2864 0.4881 0.1617 0.036 Uiso 1 1 calc R . .
C148 C 0.27782(8) 0.49653(5) 0.03125(8) 0.0272(4) Uani 1 1 d . . .
H148 H 0.2496 0.4987 -0.0051 0.033 Uiso 1 1 calc R . .
C149 C 0.67567(8) 0.49164(5) 0.25936(7) 0.0293(4) Uani 1 1 d . . .
H149 H 0.6858 0.4891 0.2985 0.035 Uiso 1 1 calc R . .
C150 C 0.25893(8) 0.49426(5) 0.07741(8) 0.0299(4) Uani 1 1 d . . .
H150 H 0.2171 0.4954 0.0727 0.036 Uiso 1 1 calc R . .
Fe4 Fe 0.0000 0.0000 0.0000 0.01608(6) Uani 1 2 d S . .
N31 N -0.07474(6) 0.00288(3) 0.01578(5) 0.0177(3) Uani 1 1 d . . .
N32 N 0.04375(6) 0.00898(3) 0.07625(5) 0.0179(3) Uani 1 1 d . . .
N33 N -0.14741(6) -0.00776(3) -0.07571(6) 0.0206(3) Uani 1 1 d . . .
N34 N -0.03829(6) 0.01672(3) 0.11423(5) 0.0193(3) Uani 1 1 d . . .
C151 C -0.13249(7) -0.00098(4) -0.02188(7) 0.0192(3) Uani 1 1 d . . .
C152 C -0.17682(7) 0.00309(4) 0.00594(7) 0.0216(3) Uani 1 1 d . . .
C153 C 0.01921(7) 0.01644(4) 0.11782(6) 0.0186(3) Uani 1 1 d . . .
C154 C -0.08160(7) 0.00993(4) 0.06685(7) 0.0190(3) Uani 1 1 d . . .
C155 C 0.12126(7) 0.02135(4) 0.15794(7) 0.0208(3) Uani 1 1 d . . .
C156 C 0.06716(7) 0.02500(4) 0.16900(7) 0.0204(3) Uani 1 1 d . . .
C157 C 0.10609(7) 0.01170(4) 0.10019(7) 0.0195(3) Uani 1 1 d . . .
C158 C 0.17656(7) 0.02898(4) 0.19791(7) 0.0249(3) Uani 1 1 d . . .
H158 H 0.2134 0.0261 0.1905 0.030 Uiso 1 1 calc R . .
C159 C -0.23984(7) 0.00066(4) -0.01297(8) 0.0262(3) Uani 1 1 d . . .
H159 H -0.2616 -0.0038 -0.0510 0.031 Uiso 1 1 calc R . .
C160 C 0.17578(8) 0.04095(5) 0.24894(7) 0.0278(4) Uani 1 1 d . . .
H160 H 0.2127 0.0465 0.2770 0.033 Uiso 1 1 calc R . .
C161 C -0.14488(7) 0.00995(4) 0.06188(7) 0.0216(3) Uani 1 1 d . . .
C162 C 0.06623(8) 0.03687(5) 0.22027(7) 0.0261(3) Uani 1 1 d . . .
H162 H 0.0294 0.0393 0.2279 0.031 Uiso 1 1 calc R . .
C163 C -0.26945(8) 0.00494(5) 0.02561(8) 0.0317(4) Uani 1 1 d . . .
H163 H -0.3122 0.0029 0.0139 0.038 Uiso 1 1 calc R . .
C164 C -0.17506(8) 0.01502(5) 0.10032(8) 0.0274(4) Uani 1 1 d . . .
H164 H -0.1535 0.0202 0.1381 0.033 Uiso 1 1 calc R . .
C165 C 0.12116(8) 0.04496(5) 0.25981(7) 0.0292(4) Uani 1 1 d . . .
H165 H 0.1219 0.0534 0.2950 0.035 Uiso 1 1 calc R . .
C166 C -0.23775(8) 0.01226(5) 0.08158(8) 0.0322(4) Uani 1 1 d . . .
H166 H -0.2593 0.0154 0.1070 0.039 Uiso 1 1 calc R . .
Na1 Na 0.73436(3) 0.66038(2) 0.21159(3) 0.03203(16) Uani 1 1 d . . .
O2 O 0.81188(6) 0.69721(4) 0.27600(7) 0.0492(4) Uani 1 1 d . B .
O3 O 0.81470(8) 0.62749(5) 0.28689(8) 0.0578(5) Uani 1 1 d . B .
O4 O 0.67869(6) 0.61024(4) 0.16263(6) 0.0364(3) Uani 1 1 d . B .
O5 O 0.78457(6) 0.63252(3) 0.15121(6) 0.0329(3) Uani 1 1 d . B .
O6 O 0.65231(6) 0.70051(4) 0.14396(6) 0.0375(3) Uani 1 1 d . B .
N41 N 0.77941(7) 0.70782(4) 0.15432(8) 0.0391(4) Uani 1 1 d . B .
C167 C 0.82533(9) 0.65388(5) 0.13454(10) 0.0411(5) Uani 1 1 d . . .
H16A H 0.8368 0.6420 0.1051 0.049 Uiso 1 1 calc R B .
H16B H 0.8625 0.6574 0.1667 0.049 Uiso 1 1 calc R . .
C168 C 0.61640(9) 0.70377(7) 0.21995(10) 0.0462(6) Uani 1 1 d . . .
H16C H 0.5976 0.7192 0.2405 0.055 Uiso 1 1 calc R A 1
H16D H 0.5876 0.6848 0.2042 0.055 Uiso 1 1 calc R A 1
C170 C 0.62593(10) 0.72350(6) 0.17310(10) 0.0446(5) Uani 1 1 d . B .
H17A H 0.5869 0.7323 0.1479 0.053 Uiso 1 1 calc R . .
H17B H 0.6531 0.7433 0.1876 0.053 Uiso 1 1 calc R . .
C171 C 0.79837(10) 0.68863(6) 0.11295(11) 0.0455(6) Uani 1 1 d . B .
H17C H 0.8286 0.7024 0.1025 0.055 Uiso 1 1 calc R . .
H17D H 0.7630 0.6852 0.0791 0.055 Uiso 1 1 calc R . .
C172 C 0.74128(9) 0.61473(6) 0.10706(8) 0.0359(4) Uani 1 1 d . . .
H17E H 0.7617 0.6019 0.0847 0.043 Uiso 1 1 calc R B .
H17F H 0.7127 0.6313 0.0824 0.043 Uiso 1 1 calc R . .
C173 C 0.83116(9) 0.72417(6) 0.19692(12) 0.0524(6) Uani 1 1 d . . .
H17G H 0.8390 0.7469 0.1832 0.063 Uiso 1 1 calc R B .
H17H H 0.8676 0.7098 0.2028 0.063 Uiso 1 1 calc R . .
C174 C 0.70826(9) 0.59034(5) 0.13246(9) 0.0359(4) Uani 1 1 d . B .
H17I H 0.6784 0.5769 0.1031 0.043 Uiso 1 1 calc R . .
H17J H 0.7370 0.5741 0.1577 0.043 Uiso 1 1 calc R . .
C177 C 0.73299(9) 0.73344(6) 0.12732(11) 0.0441(5) Uani 1 1 d . . .
H17Q H 0.7441 0.7452 0.0975 0.053 Uiso 1 1 calc R B .
H17R H 0.7313 0.7510 0.1550 0.053 Uiso 1 1 calc R . .
C178 C 0.86630(10) 0.67998(8) 0.30601(12) 0.0612(7) Uani 1 1 d . . .
H17S H 0.8917 0.6950 0.3359 0.073 Uiso 1 1 calc R B .
H17T H 0.8893 0.6741 0.2808 0.073 Uiso 1 1 calc R . .
C179 C 0.67114(9) 0.71703(6) 0.10259(10) 0.0430(5) Uani 1 1 d . B .
H17O H 0.6414 0.7350 0.0840 0.052 Uiso 1 1 calc R . .
H17P H 0.6725 0.6999 0.0742 0.052 Uiso 1 1 calc R . .
C181 C 0.85026(12) 0.64821(8) 0.33019(12) 0.0614(7) Uani 1 1 d . B .
H18O H 0.8874 0.6357 0.3516 0.074 Uiso 1 1 calc R . .
H18P H 0.8277 0.6541 0.3557 0.074 Uiso 1 1 calc R . .
C182 C 0.82024(11) 0.72881(7) 0.25157(12) 0.0549(7) Uani 1 1 d . B .
H18C H 0.8550 0.7411 0.2777 0.066 Uiso 1 1 calc R . .
H18D H 0.7840 0.7433 0.2457 0.066 Uiso 1 1 calc R . .
O1 O 0.6716(6) 0.6890(3) 0.2596(6) 0.0348(13) Uani 0.50 1 d P B 1
C180 C 0.6491(3) 0.63319(13) 0.2949(3) 0.0330(10) Uani 0.50 1 d P B 1
H18A H 0.6440 0.6225 0.3284 0.040 Uiso 0.50 1 calc PR B 1
H18B H 0.6101 0.6316 0.2643 0.040 Uiso 0.50 1 calc PR B 1
C175 C 0.6662(4) 0.67069(17) 0.3067(4) 0.0355(13) Uani 0.50 1 d P B 1
H17K H 0.6352 0.6821 0.3193 0.043 Uiso 0.50 1 calc PR B 1
H17L H 0.7051 0.6720 0.3374 0.043 Uiso 0.50 1 calc PR B 1
C176 C 0.8037(2) 0.5978(2) 0.3138(3) 0.0431(10) Uani 0.50 1 d P B 1
H17M H 0.8383 0.5933 0.3478 0.052 Uiso 0.50 1 calc PR B 1
H17N H 0.7984 0.5776 0.2889 0.052 Uiso 0.50 1 calc PR B 1
C169 C 0.7467(3) 0.6037(2) 0.3288(3) 0.0373(10) Uani 0.50 1 d P B 1
H16E H 0.7359 0.5822 0.3443 0.045 Uiso 0.50 1 calc PR B 1
H16F H 0.7542 0.6218 0.3576 0.045 Uiso 0.50 1 calc PR B 1
C183 C 0.6341(2) 0.59564(13) 0.1845(2) 0.0290(10) Uani 0.50 1 d P B 1
H18E H 0.6144 0.5755 0.1621 0.035 Uiso 0.50 1 calc PR B 1
H18F H 0.6027 0.6129 0.1834 0.035 Uiso 0.50 1 calc PR B 1
C184 C 0.66739(17) 0.58471(10) 0.24473(15) 0.0295(7) Uani 0.50 1 d P B 1
H18G H 0.6384 0.5739 0.2605 0.035 Uiso 0.50 1 calc PR B 1
H18H H 0.6985 0.5674 0.2452 0.035 Uiso 0.50 1 calc PR B 1
N42 N 0.6961(2) 0.61417(15) 0.2792(3) 0.0312(11) Uani 0.50 1 d P B 1
O1A O 0.6759(6) 0.6983(3) 0.2535(6) 0.0348(13) Uani 0.50 1 d P B 2
C80A C 0.6490(3) 0.64816(14) 0.2985(3) 0.0330(10) Uani 0.50 1 d P B 2
H80A H 0.6515 0.6393 0.3356 0.040 Uiso 0.50 1 calc PR B 2
H80B H 0.6058 0.6498 0.2760 0.040 Uiso 0.50 1 calc PR B 2
C75A C 0.6762(4) 0.68337(17) 0.3049(4) 0.0355(13) Uani 0.50 1 d P B 2
H75A H 0.6536 0.6986 0.3223 0.043 Uiso 0.50 1 calc PR B 2
H75B H 0.7184 0.6821 0.3303 0.043 Uiso 0.50 1 calc PR B 2
C76A C 0.7816(2) 0.5967(2) 0.2961(3) 0.0431(10) Uani 0.50 1 d P B 2
H76A H 0.8097 0.5823 0.3254 0.052 Uiso 0.50 1 calc PR B 2
H76B H 0.7687 0.5829 0.2615 0.052 Uiso 0.50 1 calc PR B 2
C69A C 0.7265(3) 0.6046(2) 0.3129(3) 0.0373(10) Uani 0.50 1 d P B 2
H69A H 0.7096 0.5826 0.3209 0.045 Uiso 0.50 1 calc PR B 2
H69B H 0.7396 0.6181 0.3479 0.045 Uiso 0.50 1 calc PR B 2
C83A C 0.6541(3) 0.58407(14) 0.1907(2) 0.0370(11) Uani 0.50 1 d P B 2
H83A H 0.6857 0.5674 0.2103 0.044 Uiso 0.50 1 calc PR B 2
H83B H 0.6206 0.5715 0.1635 0.044 Uiso 0.50 1 calc PR B 2
C84A C 0.63203(19) 0.60284(12) 0.23073(19) 0.0408(10) Uani 0.50 1 d P B 2
H84A H 0.6152 0.5860 0.2509 0.049 Uiso 0.50 1 calc PR B 2
H84B H 0.5988 0.6183 0.2098 0.049 Uiso 0.50 1 calc PR B 2
N42A N 0.6785(2) 0.62359(16) 0.2720(3) 0.0328(11) Uani 0.50 1 d P B 2
Na2 Na 0.22528(3) 0.852385(17) 0.20244(3) 0.02416(14) Uani 1 1 d . . .
O11 O 0.16243(5) 0.81285(3) 0.23884(5) 0.0287(3) Uani 1 1 d . . .
O12 O 0.29797(5) 0.88106(3) 0.28502(5) 0.0286(3) Uani 1 1 d . . .
O13 O 0.30687(5) 0.81193(3) 0.26246(5) 0.0277(3) Uani 1 1 d . . .
O14 O 0.15364(5) 0.81391(3) 0.12720(5) 0.0294(3) Uani 1 1 d . . .
O15 O 0.15649(6) 0.89905(3) 0.14824(5) 0.0302(3) Uani 1 1 d . . .
O16 O 0.27509(6) 0.89157(3) 0.15412(5) 0.0301(3) Uani 1 1 d . . .
N51 N 0.28307(6) 0.81625(4) 0.14179(6) 0.0248(3) Uani 1 1 d . . .
N52 N 0.16839(6) 0.88741(4) 0.26411(6) 0.0259(3) Uani 1 1 d . . .
C185 C 0.33609(8) 0.79919(5) 0.18061(8) 0.0296(4) Uani 1 1 d . . .
H18Q H 0.3699 0.8158 0.1925 0.036 Uiso 1 1 calc R . .
H18R H 0.3485 0.7799 0.1613 0.036 Uiso 1 1 calc R . .
C186 C 0.30163(8) 0.84162(5) 0.10766(8) 0.0298(4) Uani 1 1 d . . .
H18S H 0.2674 0.8461 0.0733 0.036 Uiso 1 1 calc R . .
H18T H 0.3351 0.8320 0.0967 0.036 Uiso 1 1 calc R . .
C187 C 0.33338(8) 0.85808(5) 0.32634(7) 0.0317(4) Uani 1 1 d . . .
H18I H 0.3083 0.8476 0.3468 0.038 Uiso 1 1 calc R . .
H18J H 0.3671 0.8707 0.3533 0.038 Uiso 1 1 calc R . .
C188 C 0.23387(9) 0.91104(5) 0.11091(8) 0.0331(4) Uani 1 1 d . . .
H18K H 0.2134 0.8959 0.0790 0.040 Uiso 1 1 calc R . .
H18L H 0.2556 0.9293 0.0980 0.040 Uiso 1 1 calc R . .
C189 C 0.11066(8) 0.79981(5) 0.19660(9) 0.0332(4) Uani 1 1 d . . .
H18M H 0.0808 0.8184 0.1821 0.040 Uiso 1 1 calc R . .
H18N H 0.0914 0.7814 0.2119 0.040 Uiso 1 1 calc R . .
C190 C 0.21424(8) 0.89789(5) 0.31639(8) 0.0303(4) Uani 1 1 d . . .
H19A H 0.2226 0.8785 0.3431 0.036 Uiso 1 1 calc R . .
H19B H 0.1987 0.9174 0.3328 0.036 Uiso 1 1 calc R . .
C191 C 0.35737(8) 0.83074(5) 0.29807(8) 0.0330(4) Uani 1 1 d . . .
H19C H 0.3806 0.8412 0.2759 0.040 Uiso 1 1 calc R . .
H19D H 0.3845 0.8151 0.3260 0.040 Uiso 1 1 calc R . .
C192 C 0.27219(8) 0.90855(5) 0.30676(8) 0.0320(4) Uani 1 1 d . . .
H19E H 0.2638 0.9281 0.2804 0.038 Uiso 1 1 calc R . .
H19F H 0.3016 0.9164 0.3424 0.038 Uiso 1 1 calc R . .
C193 C 0.24157(8) 0.79055(5) 0.10706(8) 0.0277(4) Uani 1 1 d . . .
H19G H 0.2422 0.7696 0.1294 0.033 Uiso 1 1 calc R . .
H19H H 0.2555 0.7841 0.0756 0.033 Uiso 1 1 calc R . .
C194 C 0.13132(9) 0.78571(5) 0.15088(9) 0.0341(4) Uani 1 1 d . . .
H19I H 0.1636 0.7684 0.1660 0.041 Uiso 1 1 calc R . .
H19J H 0.0972 0.7745 0.1222 0.041 Uiso 1 1 calc R . .
C195 C 0.14940(8) 0.82705(5) 0.28545(8) 0.0299(4) Uani 1 1 d . . .
H19K H 0.1867 0.8270 0.3180 0.036 Uiso 1 1 calc R . .
H19L H 0.1195 0.8122 0.2944 0.036 Uiso 1 1 calc R . .
C196 C 0.11135(9) 0.91005(5) 0.17127(9) 0.0356(4) Uani 1 1 d . . .
H19M H 0.0803 0.8918 0.1653 0.043 Uiso 1 1 calc R . .
H19N H 0.0913 0.9310 0.1515 0.043 Uiso 1 1 calc R . .
C197 C 0.12481(8) 0.86347(5) 0.27531(8) 0.0289(4) Uani 1 1 d . . .
H19O H 0.0870 0.8635 0.2432 0.035 Uiso 1 1 calc R . .
H19P H 0.1152 0.8715 0.3083 0.035 Uiso 1 1 calc R . .
C198 C 0.32360(8) 0.78545(5) 0.23146(8) 0.0305(4) Uani 1 1 d . . .
H19Q H 0.2907 0.7683 0.2196 0.037 Uiso 1 1 calc R . .
H19R H 0.3601 0.7736 0.2557 0.037 Uiso 1 1 calc R . .
C199 C 0.32190(9) 0.87532(5) 0.13842(8) 0.0324(4) Uani 1 1 d . . .
H19S H 0.3568 0.8708 0.1722 0.039 Uiso 1 1 calc R . .
H19T H 0.3354 0.8912 0.1144 0.039 Uiso 1 1 calc R . .
C200 C 0.13755(9) 0.91772(5) 0.23270(8) 0.0330(4) Uani 1 1 d . . .
H20A H 0.1666 0.9370 0.2385 0.040 Uiso 1 1 calc R . .
H20B H 0.1048 0.9250 0.2469 0.040 Uiso 1 1 calc R . .
C201 C 0.18855(10) 0.92676(5) 0.13372(9) 0.0361(4) Uani 1 1 d . . .
H20C H 0.2091 0.9409 0.1669 0.043 Uiso 1 1 calc R . .
H20D H 0.1604 0.9417 0.1055 0.043 Uiso 1 1 calc R . .
C202 C 0.17740(8) 0.80408(5) 0.08445(8) 0.0307(4) Uani 1 1 d . . .
H20E H 0.1765 0.8242 0.0604 0.037 Uiso 1 1 calc R . .
H20F H 0.1512 0.7861 0.0612 0.037 Uiso 1 1 calc R . .
Na3 Na 0.22230(3) 0.169735(17) 0.09882(3) 0.02412(14) Uani 1 1 d . . .
O21 O 0.30403(6) 0.15440(3) 0.18734(5) 0.0289(3) Uani 1 1 d . . .
O22 O 0.26993(6) 0.19534(4) 0.03352(6) 0.0369(3) Uani 1 1 d . . .
O23 O 0.12862(5) 0.18910(3) 0.01614(5) 0.0278(3) Uani 1 1 d . . .
O24 O 0.18350(6) 0.14168(3) 0.16820(5) 0.0287(3) Uani 1 1 d . . .
O25 O 0.16405(5) 0.21674(3) 0.12123(5) 0.0288(3) Uani 1 1 d . . .
O26 O 0.27790(6) 0.12663(4) 0.06188(6) 0.0352(3) Uani 1 1 d . . .
N61 N 0.15064(7) 0.11655(4) 0.05297(6) 0.0262(3) Uani 1 1 d . . .
N62 N 0.29428(7) 0.22504(4) 0.14536(7) 0.0310(3) Uani 1 1 d . . .
C203 C 0.13065(8) 0.12134(5) 0.14252(8) 0.0323(4) Uani 1 1 d . . .
H20G H 0.0960 0.1368 0.1254 0.039 Uiso 1 1 calc R . .
H20H H 0.1213 0.1075 0.1714 0.039 Uiso 1 1 calc R . .
C204 C 0.25038(9) 0.09342(5) 0.05581(9) 0.0372(4) Uani 1 1 d . . .
H20I H 0.2571 0.0834 0.0931 0.045 Uiso 1 1 calc R . .
H20J H 0.2699 0.0782 0.0356 0.045 Uiso 1 1 calc R . .
C205 C 0.09354(8) 0.12914(5) 0.01322(8) 0.0289(4) Uani 1 1 d . . .
H20K H 0.0655 0.1352 0.0336 0.035 Uiso 1 1 calc R . .
H20L H 0.0747 0.1105 -0.0133 0.035 Uiso 1 1 calc R . .
C206 C 0.12154(8) 0.23382(5) 0.07590(8) 0.0292(4) Uani 1 1 d . . .
H20M H 0.1425 0.2490 0.0568 0.035 Uiso 1 1 calc R . .
H20N H 0.0939 0.2480 0.0891 0.035 Uiso 1 1 calc R . .
C207 C 0.33580(8) 0.21478(5) 0.20001(9) 0.0351(4) Uani 1 1 d . . .
H20O H 0.3159 0.2184 0.2284 0.042 Uiso 1 1 calc R . .
H20P H 0.3722 0.2296 0.2097 0.042 Uiso 1 1 calc R . .
C208 C 0.10289(8) 0.16049(5) -0.01890(8) 0.0297(4) Uani 1 1 d . . .
H20Q H 0.1297 0.1541 -0.0404 0.036 Uiso 1 1 calc R . .
H20R H 0.0635 0.1675 -0.0457 0.036 Uiso 1 1 calc R . .
C209 C 0.28137(9) 0.14815(5) 0.23177(8) 0.0318(4) Uani 1 1 d . . .
H20S H 0.2684 0.1700 0.2443 0.038 Uiso 1 1 calc R . .
H20T H 0.3132 0.1377 0.2636 0.038 Uiso 1 1 calc R . .
C210 C 0.13838(9) 0.09741(5) 0.09836(8) 0.0328(4) Uani 1 1 d . . .
H21A H 0.1722 0.0814 0.1156 0.039 Uiso 1 1 calc R . .
H21B H 0.1013 0.0835 0.0827 0.039 Uiso 1 1 calc R . .
C211 C 0.35471(8) 0.17731(5) 0.20089(9) 0.0334(4) Uani 1 1 d . . .
H21C H 0.3766 0.1740 0.1739 0.040 Uiso 1 1 calc R . .
H21D H 0.3827 0.1716 0.2383 0.040 Uiso 1 1 calc R . .
C212 C 0.25408(9) 0.25308(5) 0.15053(9) 0.0373(5) Uani 1 1 d . . .
H21E H 0.2405 0.2663 0.1154 0.045 Uiso 1 1 calc R . .
H21F H 0.2767 0.2689 0.1806 0.045 Uiso 1 1 calc R . .
C213 C 0.22881(8) 0.12409(5) 0.21129(8) 0.0315(4) Uani 1 1 d . . .
H21G H 0.2410 0.1027 0.1967 0.038 Uiso 1 1 calc R . .
H21H H 0.2133 0.1179 0.2419 0.038 Uiso 1 1 calc R . .
C214 C 0.08711(8) 0.20635(5) 0.03729(8) 0.0290(4) Uani 1 1 d . . .
H21I H 0.0694 0.1899 0.0574 0.035 Uiso 1 1 calc R . .
H21J H 0.0540 0.2167 0.0065 0.035 Uiso 1 1 calc R . .
C215 C 0.18315(9) 0.09476(5) 0.02466(8) 0.0328(4) Uani 1 1 d . . .
H21K H 0.1765 0.1039 -0.0132 0.039 Uiso 1 1 calc R . .
H21L H 0.1665 0.0711 0.0210 0.039 Uiso 1 1 calc R . .
C216 C 0.31495(10) 0.17399(6) 0.02419(10) 0.0432(5) Uani 1 1 d . . .
H21M H 0.3519 0.1742 0.0572 0.052 Uiso 1 1 calc R . .
H21N H 0.3255 0.1825 -0.0082 0.052 Uiso 1 1 calc R . .
C217 C 0.29002(10) 0.13814(6) 0.01333(9) 0.0412(5) Uani 1 1 d . . .
H21O H 0.2524 0.1380 -0.0190 0.049 Uiso 1 1 calc R . .
H21P H 0.3196 0.1227 0.0051 0.049 Uiso 1 1 calc R . .
C218 C 0.19946(9) 0.23938(5) 0.16321(8) 0.0356(4) Uani 1 1 d . . .
H21Q H 0.2131 0.2270 0.1992 0.043 Uiso 1 1 calc R . .
H21R H 0.1741 0.2590 0.1670 0.043 Uiso 1 1 calc R . .
C219 C 0.32758(9) 0.23409(5) 0.10741(9) 0.0375(4) Uani 1 1 d . . .
H21S H 0.3637 0.2192 0.1154 0.045 Uiso 1 1 calc R . .
H21T H 0.3415 0.2582 0.1142 0.045 Uiso 1 1 calc R . .
C220 C 0.28951(10) 0.22997(6) 0.04681(9) 0.0402(5) Uani 1 1 d . . .
H22A H 0.2538 0.2452 0.0386 0.048 Uiso 1 1 calc R . .
H22B H 0.3134 0.2373 0.0231 0.048 Uiso 1 1 calc R . .
Na4 Na 0.73185(3) 0.346077(18) 0.10976(3) 0.02656(14) Uani 1 1 d . . .
O31 O 0.65680(6) 0.31162(3) 0.03074(6) 0.0369(3) Uani 1 1 d . . .
O32 O 0.66778(6) 0.30601(3) 0.14221(7) 0.0366(3) Uani 1 1 d . . .
O33 O 0.66569(6) 0.39142(3) 0.05398(6) 0.0301(3) Uani 1 1 d . . .
O34 O 0.80679(6) 0.37421(4) 0.19240(6) 0.0365(3) Uani 1 1 d . . .
O35 O 0.78573(6) 0.38548(3) 0.06679(5) 0.0295(3) Uani 1 1 d . . .
O36 O 0.80686(6) 0.30510(4) 0.17213(6) 0.0396(3) Uani 1 1 d . . .
N71 N 0.78762(6) 0.31003(4) 0.05145(7) 0.0293(3) Uani 1 1 d . . .
N72 N 0.67613(6) 0.38024(4) 0.17033(7) 0.0277(3) Uani 1 1 d . . .
C221 C 0.63447(8) 0.35598(5) 0.18358(9) 0.0325(4) Uani 1 1 d . . .
H22C H 0.5952 0.3565 0.1533 0.039 Uiso 1 1 calc R . .
H22D H 0.6276 0.3635 0.2182 0.039 Uiso 1 1 calc R . .
C222 C 0.83824(9) 0.35107(7) 0.23530(9) 0.0449(5) Uani 1 1 d . . .
H22E H 0.8112 0.3428 0.2554 0.054 Uiso 1 1 calc R . .
H22F H 0.8732 0.3628 0.2622 0.054 Uiso 1 1 calc R . .
C223 C 0.61369(8) 0.29649(6) 0.09922(10) 0.0421(5) Uani 1 1 d . . .
H22G H 0.5866 0.3166 0.0878 0.050 Uiso 1 1 calc R . .
H22H H 0.5923 0.2783 0.1126 0.050 Uiso 1 1 calc R . .
C224 C 0.74668(9) 0.40501(5) 0.02219(8) 0.0342(4) Uani 1 1 d . . .
H22I H 0.7288 0.3901 -0.0106 0.041 Uiso 1 1 calc R . .
H22J H 0.7695 0.4237 0.0116 0.041 Uiso 1 1 calc R . .
C225 C 0.68222(9) 0.30222(6) -0.01106(9) 0.0394(5) Uani 1 1 d . . .
H22K H 0.6849 0.3229 -0.0328 0.047 Uiso 1 1 calc R . .
H22L H 0.6552 0.2855 -0.0368 0.047 Uiso 1 1 calc R . .
C226 C 0.83310(8) 0.36811(5) 0.05329(9) 0.0334(4) Uani 1 1 d . . .
H22M H 0.8660 0.3625 0.0881 0.040 Uiso 1 1 calc R . .
H22N H 0.8498 0.3838 0.0313 0.040 Uiso 1 1 calc R . .
C227 C 0.74471(8) 0.28641(5) 0.01320(9) 0.0352(4) Uani 1 1 d . . .
H22O H 0.7418 0.2650 0.0334 0.042 Uiso 1 1 calc R . .
H22P H 0.7600 0.2802 -0.0175 0.042 Uiso 1 1 calc R . .
C228 C 0.72185(9) 0.39252(5) 0.22168(8) 0.0334(4) Uani 1 1 d . . .
H22Q H 0.7305 0.3741 0.2502 0.040 Uiso 1 1 calc R . .
H22R H 0.7058 0.4126 0.2362 0.040 Uiso 1 1 calc R . .
C229 C 0.65845(9) 0.31945(5) 0.19094(10) 0.0380(5) Uani 1 1 d . . .
H22S H 0.6972 0.3189 0.2220 0.046 Uiso 1 1 calc R . .
H22T H 0.6295 0.3045 0.2011 0.046 Uiso 1 1 calc R . .
C230 C 0.85921(9) 0.32155(7) 0.20875(10) 0.0463(5) Uani 1 1 d . . .
H23A H 0.8853 0.3299 0.1877 0.056 Uiso 1 1 calc R . .
H23B H 0.8827 0.3052 0.2375 0.056 Uiso 1 1 calc R . .
C231 C 0.63093(9) 0.28356(5) 0.05129(11) 0.0438(5) Uani 1 1 d . . .
H23C H 0.6605 0.2646 0.0634 0.053 Uiso 1 1 calc R . .
H23D H 0.5949 0.2748 0.0218 0.053 Uiso 1 1 calc R . .
C232 C 0.83672(8) 0.29072(5) 0.09131(9) 0.0356(4) Uani 1 1 d . . .
H23E H 0.8726 0.3058 0.1050 0.043 Uiso 1 1 calc R . .
H23F H 0.8476 0.2709 0.0721 0.043 Uiso 1 1 calc R . .
C233 C 0.81164(9) 0.33521(5) 0.02048(9) 0.0339(4) Uani 1 1 d . . .
H23G H 0.7798 0.3409 -0.0150 0.041 Uiso 1 1 calc R . .
H23H H 0.8457 0.3247 0.0114 0.041 Uiso 1 1 calc R . .
C234 C 0.61904(8) 0.40127(5) 0.07592(9) 0.0339(4) Uani 1 1 d . . .
H23I H 0.5893 0.3823 0.0698 0.041 Uiso 1 1 calc R . .
H23J H 0.5978 0.4217 0.0555 0.041 Uiso 1 1 calc R . .
C235 C 0.64340(9) 0.40948(5) 0.13728(9) 0.0331(4) Uani 1 1 d . . .
H23K H 0.6709 0.4295 0.1431 0.040 Uiso 1 1 calc R . .
H23L H 0.6095 0.4159 0.1504 0.040 Uiso 1 1 calc R . .
C236 C 0.78015(9) 0.40264(6) 0.21138(9) 0.0380(5) Uani 1 1 d . . .
H23M H 0.7715 0.4212 0.1833 0.046 Uiso 1 1 calc R . .
H23N H 0.8092 0.4117 0.2463 0.046 Uiso 1 1 calc R . .
C237 C 0.69792(9) 0.41983(5) 0.04172(9) 0.0350(4) Uani 1 1 d . . .
H23O H 0.7158 0.4341 0.0753 0.042 Uiso 1 1 calc R . .
H23P H 0.6705 0.4344 0.0124 0.042 Uiso 1 1 calc R . .
C238 C 0.81988(9) 0.27771(6) 0.14039(10) 0.0415(5) Uani 1 1 d . . .
H23Q H 0.7841 0.2626 0.1267 0.050 Uiso 1 1 calc R . .
H23R H 0.8536 0.2638 0.1647 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.66919(3) 0.195887(15) 0.03827(3) 0.05187(14) Uani 1 1 d . . .
Cl2 Cl 0.80925(3) 0.196573(14) 0.05351(2) 0.04161(11) Uani 1 1 d . . .
C301 C 0.70722(5) 0.15822(3) 0.03518(6) 0.0349(4) Uani 1 1 d G . .
C302 C 0.67540(4) 0.12740(3) 0.02451(6) 0.0411(5) Uani 1 1 d G . .
H302 H 0.6334 0.1272 0.0192 0.049 Uiso 1 1 calc R . .
C303 C 0.70508(6) 0.09686(3) 0.02158(6) 0.0422(5) Uani 1 1 d G . .
H303 H 0.6833 0.0758 0.0143 0.051 Uiso 1 1 calc R . .
C304 C 0.76657(6) 0.09713(3) 0.02931(6) 0.0384(5) Uani 1 1 d G . .
H304 H 0.7869 0.0763 0.0273 0.046 Uiso 1 1 calc R . .
C305 C 0.79839(4) 0.12795(3) 0.03998(5) 0.0342(4) Uani 1 1 d G . .
H305 H 0.8404 0.1281 0.0453 0.041 Uiso 1 1 calc R . .
C306 C 0.76872(5) 0.15849(3) 0.04291(5) 0.0327(4) Uani 1 1 d G . .
Cl3 Cl 0.31140(3) 0.695522(18) 0.17066(3) 0.06303(18) Uani 1 1 d . . .
Cl4 Cl 0.16839(3) 0.694055(17) 0.13109(3) 0.05210(14) Uani 1 1 d . . .
C307 C 0.27206(5) 0.65803(3) 0.14576(6) 0.0350(4) Uani 1 1 d G . .
C308 C 0.30407(4) 0.62838(3) 0.14282(6) 0.0379(4) Uani 1 1 d G . .
H308 H 0.3469 0.6289 0.1546 0.045 Uiso 1 1 calc R . .
C309 C 0.27339(5) 0.59801(3) 0.12271(6) 0.0362(4) Uani 1 1 d G . .
H309 H 0.2953 0.5777 0.1207 0.043 Uiso 1 1 calc R . .
C310 C 0.21070(5) 0.59727(3) 0.10555(5) 0.0370(4) Uani 1 1 d G . .
H310 H 0.1897 0.5765 0.0918 0.044 Uiso 1 1 calc R . .
C311 C 0.17869(4) 0.62691(3) 0.10848(6) 0.0366(4) Uani 1 1 d G . .
H311 H 0.1358 0.6264 0.0967 0.044 Uiso 1 1 calc R . .
C312 C 0.20937(5) 0.65729(3) 0.12859(6) 0.0337(4) Uani 1 1 d G . .
Cl5 Cl 0.31001(4) 0.32335(2) 0.04006(5) 0.0468(2) Uani 0.8983(19) 1 d P C 1
Cl6 Cl 0.31649(3) 0.404092(16) 0.04711(3) 0.04407(19) Uani 0.8983(19) 1 d P C 1
C313 C 0.24630(5) 0.34735(3) 0.03569(6) 0.0299(4) Uani 0.8983(19) 1 d PG C 1
C314 C 0.19210(6) 0.33062(3) 0.02956(7) 0.0341(5) Uani 0.8983(19) 1 d PG C 1
H314 H 0.1899 0.3062 0.0269 0.041 Uiso 0.8983(19) 1 calc PR C 1
C315 C 0.14108(5) 0.34956(4) 0.02736(6) 0.0348(5) Uani 0.8983(19) 1 d PG C 1
H315 H 0.1040 0.3381 0.0232 0.042 Uiso 0.8983(19) 1 calc PR C 1
C316 C 0.14425(5) 0.38523(3) 0.03127(6) 0.0348(5) Uani 0.8983(19) 1 d PG C 1
H316 H 0.1094 0.3982 0.0298 0.042 Uiso 0.8983(19) 1 calc PR C 1
C317 C 0.19845(6) 0.40196(3) 0.03740(6) 0.0329(5) Uani 0.8983(19) 1 d PG C 1
H317 H 0.2006 0.4263 0.0401 0.040 Uiso 0.8983(19) 1 calc PR C 1
C318 C 0.24947(5) 0.38302(3) 0.03961(6) 0.0293(4) Uani 0.8983(19) 1 d PG C 1
Cl5A Cl 0.3082(5) 0.3139(2) 0.0454(6) 0.0468(2) Uani 0.1017(19) 1 d P C 2
Cl6A Cl 0.1707(3) 0.3172(2) 0.0335(4) 0.067(2) Uani 0.1017(19) 1 d P C 2
C319 C 0.2724(7) 0.3526(3) 0.0437(7) 0.046(3) Uani 0.1017(19) 1 d PGU C 2
C320 C 0.3051(5) 0.3827(4) 0.0460(7) 0.045(3) Uani 0.1017(19) 1 d PGU C 2
H320 H 0.3468 0.3816 0.0501 0.055 Uiso 0.1017(19) 1 calc PR C 2
C321 C 0.2768(6) 0.4144(3) 0.0422(7) 0.045(3) Uani 0.1017(19) 1 d PGU C 2
H321 H 0.2991 0.4350 0.0437 0.055 Uiso 0.1017(19) 1 calc PR C 2
C322 C 0.2157(6) 0.4161(3) 0.0361(7) 0.046(3) Uani 0.1017(19) 1 d PGU C 2
H322 H 0.1963 0.4378 0.0335 0.055 Uiso 0.1017(19) 1 calc PR C 2
C323 C 0.1830(5) 0.3860(4) 0.0338(7) 0.045(3) Uani 0.1017(19) 1 d PGU C 2
H323 H 0.1413 0.3871 0.0296 0.055 Uiso 0.1017(19) 1 calc PR C 2
C324 C 0.2113(7) 0.3542(3) 0.0376(7) 0.046(3) Uani 0.1017(19) 1 d PGU C 2
Cl7 Cl 0.8508(2) 0.31988(13) 0.37281(13) 0.0458(8) Uani 0.550(2) 1 d P D 1
Cl8 Cl 0.88009(5) 0.39953(3) 0.38071(5) 0.0579(4) Uani 0.550(2) 1 d P D 1
C325 C 0.79704(9) 0.34935(6) 0.36997(12) 0.0351(9) Uani 0.550(2) 1 d PG D 1
C326 C 0.73928(11) 0.33705(5) 0.36270(12) 0.0416(9) Uani 0.550(2) 1 d PG D 1
H326 H 0.7317 0.3130 0.3603 0.050 Uiso 0.550(2) 1 calc PR D 1
C327 C 0.69259(8) 0.35997(7) 0.35894(12) 0.0442(10) Uani 0.550(2) 1 d PG D 1
H327 H 0.6531 0.3516 0.3540 0.053 Uiso 0.550(2) 1 calc PR D 1
C328 C 0.70364(10) 0.39518(7) 0.36246(13) 0.0500(12) Uani 0.550(2) 1 d PG D 1
H328 H 0.6717 0.4108 0.3599 0.060 Uiso 0.550(2) 1 calc PR D 1
C329 C 0.76140(12) 0.40747(5) 0.36974(13) 0.0494(11) Uani 0.550(2) 1 d PG D 1
H329 H 0.7690 0.4315 0.3721 0.059 Uiso 0.550(2) 1 calc PR D 1
C330 C 0.80809(9) 0.38456(7) 0.37349(12) 0.0390(9) Uani 0.550(2) 1 d PG D 1
Cl7A Cl 0.70249(9) 0.32586(6) 0.35709(9) 0.0819(7) Uani 0.450(2) 1 d P D 2
Cl8A Cl 0.8442(3) 0.31811(18) 0.3722(2) 0.0690(16) Uani 0.450(2) 1 d P D 2
C331 C 0.7479(2) 0.36151(10) 0.3655(2) 0.0686(10) Uani 0.450(2) 1 d PGU D 2
C332 C 0.72331(19) 0.39398(13) 0.3662(2) 0.0709(10) Uani 0.450(2) 1 d PGU D 2
H332 H 0.6819 0.3963 0.3628 0.085 Uiso 0.450(2) 1 calc PR D 2
C333 C 0.7593(2) 0.42310(9) 0.3719(2) 0.0736(10) Uani 0.450(2) 1 d PGU D 2
H333 H 0.7424 0.4453 0.3724 0.088 Uiso 0.450(2) 1 calc PR D 2
C334 C 0.8198(2) 0.41975(10) 0.3769(2) 0.0742(10) Uani 0.450(2) 1 d PGU D 2
H334 H 0.8444 0.4397 0.3808 0.089 Uiso 0.450(2) 1 calc PR D 2
C335 C 0.84443(19) 0.38729(13) 0.3761(2) 0.0717(10) Uani 0.450(2) 1 d PGU D 2
H335 H 0.8858 0.3850 0.3795 0.086 Uiso 0.450(2) 1 calc PR D 2
C336 C 0.8085(2) 0.35817(10) 0.3704(2) 0.0690(10) Uani 0.450(2) 1 d PGU D 2
Cl9 Cl 0.59204(14) 0.03942(8) 0.04857(12) 0.0865(7) Uani 0.3268(16) 1 d PU . 1
Cl10 Cl 0.4601(3) 0.0610(1) -0.02158(15) 0.160(2) Uani 0.3268(16) 1 d PU . 1
C337 C 0.5392(3) 0.0108(2) 0.0183(4) 0.0823(8) Uani 0.3268(16) 1 d PGU . 1
C338 C 0.5535(3) -0.0239(2) 0.0274(3) 0.0812(8) Uani 0.3268(16) 1 d PGU . 1
H338 H 0.5935 -0.0307 0.0480 0.097 Uiso 0.3268(16) 1 calc PR . 1
C339 C 0.5093(4) -0.04877(17) 0.0061(4) 0.0810(8) Uani 0.3268(16) 1 d PGU . 1
H339 H 0.5190 -0.0725 0.0123 0.097 Uiso 0.3268(16) 1 calc PR . 1
C340 C 0.4507(3) -0.03892(19) -0.0241(3) 0.0810(8) Uani 0.3268(16) 1 d PGU . 1
H340 H 0.4205 -0.0559 -0.0386 0.097 Uiso 0.3268(16) 1 calc PR . 1
C341 C 0.4364(2) -0.0042(2) -0.0332(3) 0.0812(8) Uani 0.3268(16) 1 d PGU . 1
H341 H 0.3964 0.0025 -0.0538 0.097 Uiso 0.3268(16) 1 calc PR . 1
C342 C 0.4806(3) 0.02060(16) -0.0119(4) 0.0808(8) Uani 0.3268(16) 1 d PGU . 1
C343 C 0.4742(5) -0.0119(3) -0.0106(5) 0.0804(8) Uani 0.346(3) 1 d PDU . 2
H34A H 0.4419 -0.0060 0.0050 0.096 Uiso 0.346(3) 1 calc PR . 2
H34B H 0.4574 -0.0107 -0.0516 0.096 Uiso 0.346(3) 1 calc PR . 2
C344 C 0.5006(6) -0.0506(3) 0.0093(5) 0.0809(8) Uani 0.346(3) 1 d PDU . 2
H34C H 0.5304 -0.0560 -0.0096 0.097 Uiso 0.346(3) 1 calc PR . 2
H34D H 0.5232 -0.0494 0.0497 0.097 Uiso 0.346(3) 1 calc PR . 2
C345 C 0.4626(5) -0.0772(3) 0.0011(4) 0.0829(10) Uani 0.346(3) 1 d PDU . 2
H34E H 0.4856 -0.0984 0.0143 0.124 Uiso 0.346(3) 1 calc PR . 2
H34F H 0.4400 -0.0793 -0.0386 0.124 Uiso 0.346(3) 1 calc PR . 2
H34G H 0.4345 -0.0735 0.0218 0.124 Uiso 0.346(3) 1 calc PR . 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
C15 C1 C8 122.83(15) . .
C15 C1 C12 118.42(15) . .
C8 C1 C12 109.46(15) . .
C14 C2 C7 118.58(15) . .
C14 C2 C50 123.32(14) . .
C7 C2 C50 110.45(14) . .
C35 C3 C8 123.22(14) . .
C35 C3 C13 118.45(15) . .
C8 C3 C13 109.29(15) . .
C9 C4 C24 120.35(16) . .
C9 C4 C32 119.32(16) . .
C24 C4 C32 108.77(15) . .
C17 C5 C41 120.23(17) . .
C17 C5 C29 119.84(16) . .
C41 C5 C29 108.32(16) . .
C19 C6 C38 119.63(17) . .
C19 C6 C34 119.68(17) . .
C38 C6 C34 107.89(16) . .
C60 C7 C2 121.44(16) . .
C60 C7 C21 119.69(15) . .
C2 C7 C21 108.53(14) . .
C1 C8 C3 107.03(14) . .
C1 C8 C50 122.48(15) . .
C3 C8 C50 122.29(15) . .
C4 C9 C47 119.93(16) . .
C4 C9 C60 120.13(16) . .
C47 C9 C60 108.75(16) . .
C48 C10 C70 121.30(17) . .
C48 C10 C17 121.28(17) . .
C70 C10 C17 107.96(16) . .
C43 C11 C25 120.17(16) . .
C43 C11 C39 120.93(16) . .
C25 C11 C39 108.72(15) . .
C30 C12 C13 121.41(16) . .
C30 C12 C1 122.15(16) . .
C13 C12 C1 107.03(14) . .
C28 C13 C12 121.61(16) . .
C28 C13 C3 122.13(16) . .
C12 C13 C3 106.98(14) . .
C2 C14 C49 120.41(15) . .
C2 C14 C35 121.48(15) . .
C49 C14 C35 106.85(14) . .
C1 C15 C45 119.71(15) . .
C1 C15 C39 117.51(15) . .
C45 C15 C39 107.98(15) . .
C39 C16 C21 118.69(15) . .
C39 C16 C50 122.77(14) . .
C21 C16 C50 110.75(14) . .
C5 C17 C46 120.34(17) . .
C5 C17 C10 119.75(17) . .
C46 C17 C10 108.17(17) . .
C63 C18 C29 121.05(16) . .
C63 C18 C33 121.78(16) . .
C29 C18 C33 107.86(16) . .
C6 C19 C26 120.03(17) . .
C6 C19 C31 120.32(17) . .
C26 C19 C31 107.25(16) . .
C46 C20 C61 120.04(17) . .
C46 C20 C38 118.98(17) . .
C61 C20 C38 108.49(16) . .
C24 C21 C16 121.34(15) . .
C24 C21 C7 119.79(15) . .
C16 C21 C7 108.35(14) . .
C36 C22 C42 121.75(16) . .
C36 C22 C44 121.50(17) . .
C42 C22 C44 107.65(16) . .
C42 C23 C58 116.46(17) . .
C42 C23 C55 118.39(17) . .
C58 C23 C55 118.77(16) . .
C21 C24 C43 119.36(15) . .
C21 C24 C4 119.93(16) . .
C43 C24 C4 106.85(15) . .
C51 C25 C45 122.05(16) . .
C51 C25 C11 121.64(16) . .
C45 C25 C11 107.60(15) . .
C53 C26 C19 120.30(17) . .
C53 C26 C57 119.34(16) . .
C19 C26 C57 108.40(16) . .
C40 C27 C45 116.68(16) . .
C40 C27 C30 118.84(16) . .
C45 C27 C30 117.85(15) . .
C13 C28 C52 115.89(16) . .
C13 C28 C36 118.92(15) . .
C52 C28 C36 118.42(16) . .
C66 C29 C18 121.00(16) . .
C66 C29 C5 121.58(17) . .
C18 C29 C5 107.80(15) . .
C57 C30 C12 115.98(16) . .
C57 C30 C27 118.53(16) . .
C12 C30 C27 118.79(15) . .
C44 C31 C19 119.86(17) . .
C44 C31 C52 119.71(16) . .
C19 C31 C52 108.61(16) . .
C66 C32 C54 121.30(16) . .
C66 C32 C4 121.89(17) . .
C54 C32 C4 107.28(15) . .
C37 C33 C41 120.22(16) . .
C37 C33 C18 119.15(16) . .
C41 C33 C18 108.61(16) . .
C56 C34 C6 119.66(17) . .
C56 C34 C61 120.05(16) . .
C6 C34 C61 108.08(16) . .
C3 C35 C67 119.79(15) . .
C3 C35 C14 117.34(15) . .
C67 C35 C14 107.97(15) . .
C22 C36 C67 116.89(17) . .
C22 C36 C28 118.70(16) . .
C67 C36 C28 117.55(15) . .
C33 C37 C62 120.32(16) . .
C33 C37 C56 119.86(17) . .
C62 C37 C56 108.56(16) . .
C68 C38 C6 119.64(17) . .
C68 C38 C20 120.11(17) . .
C6 C38 C20 107.59(16) . .
C16 C39 C11 120.15(15) . .
C16 C39 C15 121.86(15) . .
C11 C39 C15 106.92(15) . .
C27 C40 C62 121.89(16) . .
C27 C40 C53 121.67(17) . .
C62 C40 C53 107.55(16) . .
C61 C41 C33 120.64(17) . .
C61 C41 C5 119.62(17) . .
C33 C41 C5 107.40(16) . .
C23 C42 C22 120.67(16) . .
C23 C42 C64 121.26(18) . .
C22 C42 C64 108.25(16) . .
C11 C43 C24 119.39(16) . .
C11 C43 C54 119.42(16) . .
C24 C43 C54 109.12(15) . .
C31 C44 C68 120.31(17) . .
C31 C44 C22 119.78(17) . .
C68 C44 C22 108.48(16) . .
C27 C45 C15 122.60(16) . .
C27 C45 C25 120.01(16) . .
C15 C45 C25 108.75(15) . .
C20 C46 C65 120.44(17) . .
C20 C46 C17 119.64(17) . .
C65 C46 C17 107.27(16) . .
C48 C47 C59 121.23(16) . .
C48 C47 C9 121.87(17) . .
C59 C47 C9 107.33(16) . .
C10 C48 C47 116.22(17) . .
C10 C48 C66 118.91(16) . .
C47 C48 C66 118.20(16) . .
C69 C49 C58 120.03(16) . .
C69 C49 C14 120.60(16) . .
C58 C49 C14 109.00(15) . .
C8 C50 C2 109.19(13) . .
C8 C50 C16 109.44(13) . .
C2 C50 C16 99.45(13) . .
C8 C50 C50 113.45(16) . 3_565
C2 C50 C50 112.57(16) . 3_565
C16 C50 C50 111.84(16) . 3_565
C62 C51 C25 116.46(16) . .
C62 C51 C63 118.73(16) . .
C25 C51 C63 118.40(16) . .
C28 C52 C57 121.11(16) . .
C28 C52 C31 121.59(17) . .
C57 C52 C31 108.01(16) . .
C26 C53 C56 120.08(17) . .
C26 C53 C40 119.69(16) . .
C56 C53 C40 108.76(16) . .
C63 C54 C32 120.98(16) . .
C63 C54 C43 121.59(16) . .
C32 C54 C43 107.96(15) . .
C70 C55 C59 116.11(17) . .
C70 C55 C23 118.98(16) . .
C59 C55 C23 118.40(16) . .
C34 C56 C53 120.23(17) . .
C34 C56 C37 120.18(16) . .
C53 C56 C37 106.97(16) . .
C30 C57 C52 121.47(16) . .
C30 C57 C26 121.63(17) . .
C52 C57 C26 107.72(16) . .
C23 C58 C49 121.45(17) . .
C23 C58 C67 121.97(16) . .
C49 C58 C67 107.39(15) . .
C55 C59 C47 121.22(16) . .
C55 C59 C69 121.59(17) . .
C47 C59 C69 108.22(15) . .
C7 C60 C69 119.31(15) . .
C7 C60 C9 120.06(16) . .
C69 C60 C9 106.86(15) . .
C41 C61 C20 120.13(17) . .
C41 C61 C34 119.05(17) . .
C20 C61 C34 107.95(16) . .
C51 C62 C40 120.48(16) . .
C51 C62 C37 121.47(16) . .
C40 C62 C37 108.15(16) . .
C54 C63 C18 116.45(16) . .
C54 C63 C51 118.50(16) . .
C18 C63 C51 118.32(16) . .
C65 C64 C42 120.55(17) . .
C65 C64 C68 119.83(18) . .
C42 C64 C68 108.51(17) . .
C64 C65 C46 120.37(17) . .
C64 C65 C70 119.14(17) . .
C46 C65 C70 108.65(17) . .
C32 C66 C29 116.57(17) . .
C32 C66 C48 118.56(16) . .
C29 C66 C48 118.38(16) . .
C36 C67 C35 122.68(16) . .
C36 C67 C58 119.78(16) . .
C35 C67 C58 108.78(15) . .
C38 C68 C44 120.25(18) . .
C38 C68 C64 120.26(18) . .
C44 C68 C64 107.10(16) . .
C49 C69 C60 119.53(16) . .
C49 C69 C59 119.49(16) . .
C60 C69 C59 108.82(16) . .
C55 C70 C10 121.31(17) . .
C55 C70 C65 121.47(18) . .
C10 C70 C65 107.94(16) . .
N3 Fe1 N2 176.67(6) . .
N3 Fe1 N1 90.11(6) . .
N2 Fe1 N1 89.99(6) . .
N3 Fe1 N4 89.92(6) . .
N2 Fe1 N4 90.11(6) . .
N1 Fe1 N4 177.81(6) . .
C80 N1 C78 106.67(13) . .
C80 N1 Fe1 126.82(11) . .
C78 N1 Fe1 126.43(11) . .
C76 N2 C82 106.66(13) . .
C76 N2 Fe1 126.58(11) . .
C82 N2 Fe1 126.64(11) . .
C79 N3 C75 106.90(13) . .
C79 N3 Fe1 126.39(11) . .
C75 N3 Fe1 126.71(12) . .
C89 N4 C84 106.80(14) . .
C89 N4 Fe1 126.52(11) . .
C84 N4 Fe1 126.68(12) . .
C84 N5 C75 121.34(15) . .
C78 N6 C82 121.47(14) . .
C79 N7 C80 121.46(15) . .
C89 N8 C76 121.60(15) . .
C86 C71 C72 120.93(16) . .
C86 C71 C75 132.70(16) . .
C72 C71 C75 106.37(14) . .
C91 C72 C71 121.20(15) . .
C91 C72 C79 132.19(16) . .
C71 C72 C79 106.60(15) . .
C87 C73 C77 120.92(15) . .
C87 C73 C80 132.42(15) . .
C77 C73 C80 106.66(14) . .
C93 C74 C85 121.30(16) . .
C93 C74 C84 132.17(17) . .
C85 C74 C84 106.52(15) . .
N5 C75 N3 127.72(15) . .
N5 C75 C71 122.18(15) . .
N3 C75 C71 110.08(14) . .
N8 C76 N2 127.32(15) . .
N8 C76 C83 122.60(15) . .
N2 C76 C83 110.07(14) . .
C96 C77 C73 121.09(16) . .
C96 C77 C78 132.28(15) . .
C73 C77 C78 106.63(14) . .
N6 C78 N1 127.30(15) . .
N6 C78 C77 122.74(14) . .
N1 C78 C77 109.86(14) . .
N7 C79 N3 127.90(15) . .
N7 C79 C72 122.03(15) . .
N3 C79 C72 110.04(14) . .
N7 C80 N1 127.13(15) . .
N7 C80 C73 122.77(15) . .
N1 C80 C73 110.10(14) . .
C90 C81 C83 121.32(16) . .
C90 C81 C82 132.22(16) . .
C83 C81 C82 106.43(14) . .
N6 C82 N2 127.35(15) . .
N6 C82 C81 122.54(15) . .
N2 C82 C81 110.06(14) . .
C98 C83 C81 120.73(16) . .
C98 C83 C76 132.52(16) . .
C81 C83 C76 106.72(15) . .
N5 C84 N4 127.58(15) . .
N5 C84 C74 122.38(15) . .
N4 C84 C74 110.03(15) . .
C99 C85 C74 121.01(16) . .
C99 C85 C89 132.32(17) . .
C74 C85 C89 106.68(15) . .
C101 C86 C71 117.75(17) . .
C101 C86 H86 121.1 . .
C71 C86 H86 121.1 . .
C88 C87 C73 117.81(16) . .
C88 C87 H87 121.1 . .
C73 C87 H87 121.1 . .
C87 C88 C97 121.30(17) . .
C87 C88 H88 119.3 . .
C97 C88 H88 119.3 . .
N8 C89 N4 127.51(15) . .
N8 C89 C85 122.46(16) . .
N4 C89 C85 109.93(14) . .
C94 C90 C81 117.82(17) . .
C94 C90 H90 121.1 . .
C81 C90 H90 121.1 . .
C95 C91 C72 117.71(16) . .
C95 C91 H91 121.1 . .
C72 C91 H91 121.1 . .
C98 C92 C94 121.35(17) . .
C98 C92 H92 119.3 . .
C94 C92 H92 119.3 . .
C100 C93 C74 117.71(17) . .
C100 C93 H93 121.1 . .
C74 C93 H93 121.1 . .
C90 C94 C92 120.86(17) . .
C90 C94 H94 119.6 . .
C92 C94 H94 119.6 . .
C91 C95 C101 121.21(17) . .
C91 C95 H95 119.4 . .
C101 C95 H95 119.4 . .
C97 C96 C77 118.10(16) . .
C97 C96 H96 120.9 . .
C77 C96 H96 120.9 . .
C96 C97 C88 120.77(16) . .
C96 C97 H97 119.6 . .
C88 C97 H97 119.6 . .
C92 C98 C83 117.91(17) . .
C92 C98 H98 121.0 . .
C83 C98 H98 121.0 . .
C102 C99 C85 117.63(17) . .
C102 C99 H99 121.2 . .
C85 C99 H99 121.2 . .
C93 C100 C102 120.99(17) . .
C93 C100 H100 119.5 . .
C102 C100 H100 119.5 . .
C86 C101 C95 121.18(16) . .
C86 C101 H101 119.4 . .
C95 C101 H101 119.4 . .
C99 C102 C100 121.31(18) . .
C99 C102 H102 119.3 . .
C100 C102 H102 119.3 . .
N14 Fe2 N13 179.04(6) . .
N14 Fe2 N11 89.99(6) . .
N13 Fe2 N11 90.01(6) . .
N14 Fe2 N12 89.84(6) . .
N13 Fe2 N12 90.19(6) . .
N11 Fe2 N12 178.21(6) . .
C113 N11 C110 106.79(13) . .
C113 N11 Fe2 126.65(11) . .
C110 N11 Fe2 126.55(12) . .
C111 N12 C114 106.99(13) . .
C111 N12 Fe2 126.83(11) . .
C114 N12 Fe2 126.12(11) . .
C118 N13 C112 106.90(13) . .
C118 N13 Fe2 126.72(11) . .
C112 N13 Fe2 126.34(11) . .
C117 N14 C103 106.34(14) . .
C117 N14 Fe2 127.02(11) . .
C103 N14 Fe2 126.58(12) . .
C103 N15 C110 121.10(15) . .
C113 N16 C118 121.40(15) . .
C117 N17 C111 121.43(15) . .
C112 N18 C114 121.27(14) . .
N15 C103 N14 127.87(16) . .
N15 C103 C104 121.58(15) . .
N14 C103 C104 110.47(15) . .
C126 C104 C116 121.79(17) . .
C126 C104 C103 131.77(17) . .
C116 C104 C103 106.39(15) . .
C130 C105 C106 120.70(15) . .
C130 C105 C118 132.47(15) . .
C106 C105 C118 106.82(14) . .
C105 C106 C119 121.39(16) . .
C105 C106 C112 106.56(14) . .
C119 C106 C112 132.02(15) . .
C124 C107 C109 120.22(16) . .
C124 C107 C111 133.20(16) . .
C109 C107 C111 106.57(14) . .
C115 C108 C123 120.62(16) . .
C115 C108 C113 106.97(15) . .
C123 C108 C113 132.34(17) . .
C120 C109 C107 121.84(16) . .
C120 C109 C114 131.60(16) . .
C107 C109 C114 106.55(14) . .
N15 C110 N11 127.84(15) . .
N15 C110 C115 121.94(15) . .
N11 C110 C115 110.22(15) . .
N17 C111 N12 127.31(15) . .
N17 C111 C107 122.83(15) . .
N12 C111 C107 109.86(14) . .
N18 C112 N13 127.69(15) . .
N18 C112 C106 122.17(14) . .
N13 C112 C106 110.02(14) . .
N16 C113 N11 127.73(15) . .
N16 C113 C108 122.79(16) . .
N11 C113 C108 109.43(15) . .
N18 C114 N12 127.84(15) . .
N18 C114 C109 122.16(15) . .
N12 C114 C109 109.99(14) . .
C108 C115 C122 121.85(17) . .
C108 C115 C110 106.59(15) . .
C122 C115 C110 131.52(18) . .
C127 C116 C104 120.86(16) . .
C127 C116 C117 132.24(17) . .
C104 C116 C117 106.87(16) . .
N17 C117 N14 127.36(15) . .
N17 C117 C116 122.70(16) . .
N14 C117 C116 109.91(14) . .
N16 C118 N13 127.44(15) . .
N16 C118 C105 122.85(15) . .
N13 C118 C105 109.63(14) . .
C132 C119 C106 117.69(16) . .
C132 C119 H119 121.2 . .
C106 C119 H119 121.2 . .
C133 C120 C109 117.67(17) . .
C133 C120 H120 121.2 . .
C109 C120 H120 121.2 . .
C123 C121 C125 121.26(19) . .
C123 C121 H121 119.4 . .
C125 C121 H121 119.4 . .
C125 C122 C115 117.13(18) . .
C125 C122 H122 121.4 . .
C115 C122 H122 121.4 . .
C121 C123 C108 117.95(19) . .
C121 C123 H123 121.0 . .
C108 C123 H123 121.0 . .
C129 C124 C107 117.99(17) . .
C129 C124 H124 121.0 . .
C107 C124 H124 121.0 . .
C122 C125 C121 121.17(18) . .
C122 C125 H125 119.4 . .
C121 C125 H125 119.4 . .
C134 C126 C104 117.21(18) . .
C134 C126 H126 121.4 . .
C104 C126 H126 121.4 . .
C116 C127 C131 117.40(18) . .
C116 C127 H127 121.3 . .
C131 C127 H127 121.3 . .
C130 C128 C132 121.83(17) . .
C130 C128 H128 119.1 . .
C132 C128 H128 119.1 . .
C124 C129 C133 121.45(17) . .
C124 C129 H129 119.3 . .
C133 C129 H129 119.3 . .
C128 C130 C105 117.60(16) . .
C128 C130 H130 121.2 . .
C105 C130 H130 121.2 . .
C127 C131 C134 121.43(19) . .
C127 C131 H131 119.3 . .
C134 C131 H131 119.3 . .
C119 C132 C128 120.76(16) . .
C119 C132 H132 119.6 . .
C128 C132 H132 119.6 . .
C120 C133 C129 120.83(17) . .
C120 C133 H133 119.6 . .
C129 C133 H133 119.6 . .
C126 C134 C131 121.29(18) . .
C126 C134 H134 119.4 . .
C131 C134 H134 119.4 . .
N21 Fe3 N21 180.00(8) . 3_665
N21 Fe3 N22 89.32(6) . .
N21 Fe3 N22 90.68(6) 3_665 .
N21 Fe3 N22 90.68(6) . 3_665
N21 Fe3 N22 89.32(6) 3_665 3_665
N22 Fe3 N22 180.0 . 3_665
C137 N21 C136 106.96(13) . .
C137 N21 Fe3 127.30(11) . .
C136 N21 Fe3 125.74(11) . .
C138 N22 C135 106.54(13) . .
C138 N22 Fe3 127.36(11) . .
C135 N22 Fe3 126.10(11) . .
C135 N23 C136 121.61(14) . 3_665
C138 N24 C137 121.27(14) . .
N23 C135 N22 127.61(15) . .
N23 C135 C140 122.11(14) . .
N22 C135 C140 110.28(14) . .
N23 C136 N21 128.24(15) 3_665 .
N23 C136 C139 121.87(14) 3_665 .
N21 C136 C139 109.88(14) . .
N24 C137 N21 127.53(15) . .
N24 C137 C141 122.70(15) . .
N21 C137 C141 109.75(14) . .
N24 C138 N22 127.20(14) . .
N24 C138 C142 122.79(15) . .
N22 C138 C142 109.99(14) . .
C143 C139 C141 121.82(16) . .
C143 C139 C136 131.17(16) . .
C141 C139 C136 106.96(14) . .
C142 C140 C148 121.38(16) . .
C142 C140 C135 106.61(14) . .
C148 C140 C135 132.01(16) . .
C144 C141 C139 120.50(15) . .
C144 C141 C137 133.02(15) . .
C139 C141 C137 106.44(14) . .
C146 C142 C140 120.75(15) . .
C146 C142 C138 132.73(16) . .
C140 C142 C138 106.52(14) . .
C145 C143 C139 117.42(16) . .
C145 C143 H143 121.3 . .
C139 C143 H143 121.3 . .
C149 C144 C141 117.71(16) . .
C149 C144 H144 121.1 . .
C141 C144 H144 121.1 . .
C143 C145 C149 120.85(16) . .
C143 C145 H145 119.6 . .
C149 C145 H145 119.6 . .
C142 C146 C147 117.83(16) . .
C142 C146 H146 121.1 . .
C147 C146 H146 121.1 . .
C146 C147 C150 121.19(17) . .
C146 C147 H147 119.4 . .
C150 C147 H147 119.4 . .
C150 C148 C140 117.76(17) . .
C150 C148 H148 121.1 . .
C140 C148 H148 121.1 . .
C144 C149 C145 121.67(17) . .
C144 C149 H149 119.2 . .
C145 C149 H149 119.2 . .
C148 C150 C147 121.01(16) . .
C148 C150 H150 119.5 . .
C147 C150 H150 119.5 . .
N32 Fe4 N32 180.0 . 3
N32 Fe4 N31 90.04(6) . .
N32 Fe4 N31 89.97(6) 3 .
N32 Fe4 N31 89.96(6) . 3
N32 Fe4 N31 90.03(6) 3 3
N31 Fe4 N31 180.00(7) . 3
C151 N31 C154 106.41(13) . .
C151 N31 Fe4 126.79(11) . .
C154 N31 Fe4 126.79(10) . .
C153 N32 C157 106.72(13) . .
C153 N32 Fe4 126.42(10) . .
C157 N32 Fe4 126.73(11) . .
C157 N33 C151 121.62(14) 3 .
C153 N34 C154 121.51(14) . .
N33 C151 N31 127.15(15) . .
N33 C151 C152 122.64(14) . .
N31 C151 C152 110.20(14) . .
C159 C152 C161 121.07(16) . .
C159 C152 C151 132.20(16) . .
C161 C152 C151 106.72(14) . .
N34 C153 N32 128.03(14) . .
N34 C153 C156 122.19(15) . .
N32 C153 C156 109.77(13) . .
N34 C154 N31 127.07(14) . .
N34 C154 C161 122.58(15) . .
N31 C154 C161 110.33(13) . .
C156 C155 C158 121.47(15) . .
C156 C155 C157 107.13(13) . .
C158 C155 C157 131.23(16) . .
C162 C156 C155 121.18(15) . .
C162 C156 C153 132.20(15) . .
C155 C156 C153 106.50(14) . .
N33 C157 N32 127.73(14) 3 .
N33 C157 C155 122.38(14) 3 .
N32 C157 C155 109.84(14) . .
C160 C158 C155 117.50(16) . .
C160 C158 H158 121.3 . .
C155 C158 H158 121.3 . .
C163 C159 C152 117.74(16) . .
C163 C159 H159 121.1 . .
C152 C159 H159 121.1 . .
C158 C160 C165 120.95(15) . .
C158 C160 H160 119.5 . .
C165 C160 H160 119.5 . .
C164 C161 C152 120.93(15) . .
C164 C161 C154 132.74(16) . .
C152 C161 C154 106.32(14) . .
C165 C162 C156 117.42(16) . .
C165 C162 H162 121.3 . .
C156 C162 H162 121.3 . .
C159 C163 C166 121.44(16) . .
C159 C163 H163 119.3 . .
C166 C163 H163 119.3 . .
C166 C164 C161 117.96(17) . .
C166 C164 H164 121.0 . .
C161 C164 H164 121.0 . .
C162 C165 C160 121.48(16) . .
C162 C165 H165 119.3 . .
C160 C165 H165 119.3 . .
C164 C166 C163 120.83(17) . .
C164 C166 H166 119.6 . .
C163 C166 H166 119.6 . .
O4 Na1 O1 107.9(3) . .
O4 Na1 O2 162.60(6) . .
O1 Na1 O2 80.7(3) . .
O4 Na1 O5 67.52(5) . .
O1 Na1 O5 171.8(4) . .
O2 Na1 O5 105.66(6) . .
O4 Na1 O1A 114.5(3) . .
O1 Na1 O1A 9.7(3) . .
O2 Na1 O1A 76.1(3) . .
O5 Na1 O1A 166.3(3) . .
O4 Na1 O3 97.10(6) . .
O1 Na1 O3 105.5(3) . .
O2 Na1 O3 65.71(6) . .
O5 Na1 O3 82.09(5) . .
O1A Na1 O3 110.6(3) . .
O4 Na1 O6 89.12(5) . .
O1 Na1 O6 68.3(3) . .
O2 Na1 O6 108.23(6) . .
O5 Na1 O6 104.36(5) . .
O1A Na1 O6 62.7(3) . .
O3 Na1 O6 172.43(6) . .
O4 Na1 N42A 66.11(14) . .
O1 Na1 N42A 58.8(2) . .
O2 Na1 N42A 108.35(14) . .
O5 Na1 N42A 122.34(13) . .
O1A Na1 N42A 68.5(2) . .
O3 Na1 N42A 71.72(12) . .
O6 Na1 N42A 107.23(12) . .
O4 Na1 N41 119.64(6) . .
O1 Na1 N41 110.70(17) . .
O2 Na1 N41 68.79(6) . .
O5 Na1 N41 67.82(5) . .
O1A Na1 N41 101.01(17) . .
O3 Na1 N41 114.52(6) . .
O6 Na1 N41 65.40(5) . .
N42A Na1 N41 169.49(12) . .
O4 Na1 N42 65.27(15) . .
O1 Na1 N42 68.0(2) . .
O2 Na1 N42 106.00(15) . .
O5 Na1 N42 114.23(12) . .
O1A Na1 N42 77.6(2) . .
O3 Na1 N42 61.82(11) . .
O6 Na1 N42 117.68(11) . .
N42A Na1 N42 10.89(10) . .
N41 Na1 N42 174.77(15) . .
C182 O2 C178 114.51(18) . .
C182 O2 Na1 112.84(14) . .
C178 O2 Na1 114.84(16) . .
C181 O3 C176 104.2(3) . .
C181 O3 C76A 123.1(3) . .
C176 O3 C76A 22.3(3) . .
C181 O3 Na1 114.03(16) . .
C176 O3 Na1 124.7(2) . .
C76A O3 Na1 103.1(2) . .
C174 O4 C183 122.3(2) . .
C174 O4 C83A 103.0(3) . .
C183 O4 C83A 25.0(2) . .
C174 O4 Na1 115.83(11) . .
C183 O4 Na1 116.6(2) . .
C83A O4 Na1 122.2(2) . .
C172 O5 C167 114.88(16) . .
C172 O5 Na1 110.01(10) . .
C167 O5 Na1 115.50(12) . .
C179 O6 C170 113.30(17) . .
C179 O6 Na1 114.48(11) . .
C170 O6 Na1 112.32(13) . .
C177 N41 C171 111.07(19) . .
C177 N41 C173 110.86(18) . .
C171 N41 C173 111.98(18) . .
C177 N41 Na1 110.25(12) . .
C171 N41 Na1 107.20(12) . .
C173 N41 Na1 105.25(14) . .
O5 C167 C171 112.61(16) . .
O5 C167 H16A 109.1 . .
C171 C167 H16A 109.1 . .
O5 C167 H16B 109.1 . .
C171 C167 H16B 109.1 . .
H16A C167 H16B 107.8 . .
O1A C168 O1 16.5(6) . .
O1A C168 C170 100.8(4) . .
O1 C168 C170 114.8(4) . .
O1A C168 H16C 107.5 . .
O1 C168 H16C 108.6 . .
C170 C168 H16C 108.6 . .
O1A C168 H16D 123.2 . .
O1 C168 H16D 108.6 . .
C170 C168 H16D 108.6 . .
H16C C168 H16D 107.5 . .
O6 C170 C168 107.30(19) . .
O6 C170 H17A 110.3 . .
C168 C170 H17A 110.3 . .
O6 C170 H17B 110.3 . .
C168 C170 H17B 110.3 . .
H17A C170 H17B 108.5 . .
N41 C171 C167 112.31(19) . .
N41 C171 H17C 109.1 . .
C167 C171 H17C 109.1 . .
N41 C171 H17D 109.1 . .
C167 C171 H17D 109.1 . .
H17C C171 H17D 107.9 . .
O5 C172 C174 107.61(16) . .
O5 C172 H17E 110.2 . .
C174 C172 H17E 110.2 . .
O5 C172 H17F 110.2 . .
C174 C172 H17F 110.2 . .
H17E C172 H17F 108.5 . .
N41 C173 C182 112.44(18) . .
N41 C173 H17G 109.1 . .
C182 C173 H17G 109.1 . .
N41 C173 H17H 109.1 . .
C182 C173 H17H 109.1 . .
H17G C173 H17H 107.8 . .
O4 C174 C172 107.53(16) . .
O4 C174 H17I 110.2 . .
C172 C174 H17I 110.2 . .
O4 C174 H17J 110.2 . .
C172 C174 H17J 110.2 . .
H17I C174 H17J 108.5 . .
N41 C177 C179 111.71(18) . .
N41 C177 H17Q 109.3 . .
C179 C177 H17Q 109.3 . .
N41 C177 H17R 109.3 . .
C179 C177 H17R 109.3 . .
H17Q C177 H17R 107.9 . .
O2 C178 C181 108.1(2) . .
O2 C178 H17S 110.1 . .
C181 C178 H17S 110.1 . .
O2 C178 H17T 110.1 . .
C181 C178 H17T 110.1 . .
H17S C178 H17T 108.4 . .
O6 C179 C177 111.61(18) . .
O6 C179 H17O 109.3 . .
C177 C179 H17O 109.3 . .
O6 C179 H17P 109.3 . .
C177 C179 H17P 109.3 . .
H17O C179 H17P 108.0 . .
O3 C181 C178 108.6(2) . .
O3 C181 H18O 110.0 . .
C178 C181 H18O 110.0 . .
O3 C181 H18P 110.0 . .
C178 C181 H18P 110.0 . .
H18O C181 H18P 108.3 . .
O2 C182 C173 113.0(2) . .
O2 C182 H18C 109.0 . .
C173 C182 H18C 109.0 . .
O2 C182 H18D 109.0 . .
C173 C182 H18D 109.0 . .
H18C C182 H18D 107.8 . .
C175 O1 C168 117.9(9) . .
C175 O1 Na1 114.9(8) . .
C168 O1 Na1 111.6(8) . .
N42 C180 C175 111.2(6) . .
N42 C180 H18A 109.4 . .
C175 C180 H18A 109.4 . .
N42 C180 H18B 109.4 . .
C175 C180 H18B 109.4 . .
H18A C180 H18B 108.0 . .
O1 C175 C180 113.7(8) . .
O1 C175 H17K 108.8 . .
C180 C175 H17K 108.8 . .
O1 C175 H17L 108.8 . .
C180 C175 H17L 108.8 . .
H17K C175 H17L 107.7 . .
O3 C176 C169 108.4(6) . .
O3 C176 H17M 110.0 . .
C169 C176 H17M 110.0 . .
O3 C176 H17N 110.0 . .
C169 C176 H17N 110.0 . .
H17M C176 H17N 108.4 . .
N42 C169 C176 110.6(6) . .
N42 C169 H16E 109.5 . .
C176 C169 H16E 109.5 . .
N42 C169 H16F 109.5 . .
C176 C169 H16F 109.5 . .
H16E C169 H16F 108.1 . .
O4 C183 C184 107.2(3) . .
O4 C183 H18E 110.3 . .
C184 C183 H18E 110.3 . .
O4 C183 H18F 110.3 . .
C184 C183 H18F 110.3 . .
H18E C183 H18F 108.5 . .
N42 C184 C183 111.4(4) . .
N42 C184 H18G 109.3 . .
C183 C184 H18G 109.3 . .
N42 C184 H18H 109.3 . .
C183 C184 H18H 109.3 . .
H18G C184 H18H 108.0 . .
C184 N42 C169 112.2(5) . .
C184 N42 C180 108.3(5) . .
C169 N42 C180 111.4(6) . .
C184 N42 Na1 107.9(4) . .
C169 N42 Na1 111.6(5) . .
C180 N42 Na1 105.0(4) . .
C168 O1A C75A 109.1(9) . .
C168 O1A Na1 114.3(9) . .
C75A O1A Na1 108.4(7) . .
N42A C80A C75A 113.4(6) . .
N42A C80A H80A 108.9 . .
C75A C80A H80A 108.9 . .
N42A C80A H80B 108.9 . .
C75A C80A H80B 108.9 . .
H80A C80A H80B 107.7 . .
O1A C75A C80A 113.3(8) . .
O1A C75A H75A 108.9 . .
C80A C75A H75A 108.9 . .
O1A C75A H75B 108.9 . .
C80A C75A H75B 108.9 . .
H75A C75A H75B 107.7 . .
O3 C76A C69A 114.6(6) . .
O3 C76A H76A 108.6 . .
C69A C76A H76A 108.6 . .
O3 C76A H76B 108.6 . .
C69A C76A H76B 108.6 . .
H76A C76A H76B 107.6 . .
N42A C69A C76A 115.4(6) . .
N42A C69A H69A 108.4 . .
C76A C69A H69A 108.4 . .
N42A C69A H69B 108.4 . .
C76A C69A H69B 108.4 . .
H69A C69A H69B 107.5 . .
O4 C83A C84A 106.0(4) . .
O4 C83A H83A 110.5 . .
C84A C83A H83A 110.5 . .
O4 C83A H83B 110.5 . .
C84A C83A H83B 110.5 . .
H83A C83A H83B 108.7 . .
C83A C84A N42A 114.5(4) . .
C83A C84A H84A 108.6 . .
N42A C84A H84A 108.6 . .
C83A C84A H84B 108.6 . .
N42A C84A H84B 108.6 . .
H84A C84A H84B 107.6 . .
C69A N42A C80A 111.7(6) . .
C69A N42A C84A 116.6(6) . .
C80A N42A C84A 109.4(4) . .
C69A N42A Na1 105.6(4) . .
C80A N42A Na1 107.7(4) . .
C84A N42A Na1 105.3(4) . .
O16 Na2 O12 80.82(5) . .
O16 Na2 O11 171.89(5) . .
O12 Na2 O11 106.54(5) . .
O16 Na2 O15 66.84(5) . .
O12 Na2 O15 106.18(5) . .
O11 Na2 O15 107.17(5) . .
O16 Na2 O13 106.99(5) . .
O12 Na2 O13 66.43(4) . .
O11 Na2 O13 79.51(4) . .
O15 Na2 O13 171.57(5) . .
O16 Na2 O14 106.67(5) . .
O12 Na2 O14 170.63(5) . .
O11 Na2 O14 66.37(4) . .
O15 Na2 O14 82.27(5) . .
O13 Na2 O14 105.42(5) . .
O16 Na2 N52 112.14(5) . .
O12 Na2 N52 67.72(4) . .
O11 Na2 N52 68.69(5) . .
O15 Na2 N52 67.06(5) . .
O13 Na2 N52 111.90(5) . .
O14 Na2 N52 113.23(5) . .
O16 Na2 N51 68.68(5) . .
O12 Na2 N51 112.02(5) . .
O11 Na2 N51 110.59(5) . .
O15 Na2 N51 113.92(5) . .
O13 Na2 N51 67.17(4) . .
O14 Na2 N51 66.86(4) . .
N52 Na2 N51 178.99(5) . .
C189 O11 C195 113.76(13) . .
C189 O11 Na2 113.44(11) . .
C195 O11 Na2 112.41(10) . .
C187 O12 C192 113.75(14) . .
C187 O12 Na2 114.55(11) . .
C192 O12 Na2 113.72(10) . .
C198 O13 C191 113.42(14) . .
C198 O13 Na2 113.55(10) . .
C191 O13 Na2 111.44(11) . .
C202 O14 C194 113.84(14) . .
C202 O14 Na2 113.60(10) . .
C194 O14 Na2 111.82(11) . .
C201 O15 C196 113.72(15) . .
C201 O15 Na2 112.79(11) . .
C196 O15 Na2 114.68(11) . .
C188 O16 C199 114.08(14) . .
C188 O16 Na2 113.56(11) . .
C199 O16 Na2 113.35(11) . .
C185 N51 C193 110.24(14) . .
C185 N51 C186 110.55(14) . .
C193 N51 C186 111.45(14) . .
C185 N51 Na2 108.48(11) . .
C193 N51 Na2 109.48(10) . .
C186 N51 Na2 106.52(11) . .
C190 N52 C200 110.73(15) . .
C190 N52 C197 110.33(14) . .
C200 N52 C197 111.13(14) . .
C190 N52 Na2 107.96(10) . .
C200 N52 Na2 109.37(11) . .
C197 N52 Na2 107.19(11) . .
N51 C185 C198 112.11(14) . .
N51 C185 H18Q 109.2 . .
C198 C185 H18Q 109.2 . .
N51 C185 H18R 109.2 . .
C198 C185 H18R 109.2 . .
H18Q C185 H18R 107.9 . .
N51 C186 C199 112.12(15) . .
N51 C186 H18S 109.2 . .
C199 C186 H18S 109.2 . .
N51 C186 H18T 109.2 . .
C199 C186 H18T 109.2 . .
H18S C186 H18T 107.9 . .
O12 C187 C191 108.14(15) . .
O12 C187 H18I 110.1 . .
C191 C187 H18I 110.1 . .
O12 C187 H18J 110.1 . .
C191 C187 H18J 110.1 . .
H18I C187 H18J 108.4 . .
O16 C188 C201 107.83(15) . .
O16 C188 H18K 110.1 . .
C201 C188 H18K 110.1 . .
O16 C188 H18L 110.1 . .
C201 C188 H18L 110.1 . .
H18K C188 H18L 108.5 . .
O11 C189 C194 107.64(14) . .
O11 C189 H18M 110.2 . .
C194 C189 H18M 110.2 . .
O11 C189 H18N 110.2 . .
C194 C189 H18N 110.2 . .
H18M C189 H18N 108.5 . .
N52 C190 C192 111.03(15) . .
N52 C190 H19A 109.4 . .
C192 C190 H19A 109.4 . .
N52 C190 H19B 109.4 . .
C192 C190 H19B 109.4 . .
H19A C190 H19B 108.0 . .
O13 C191 C187 107.70(14) . .
O13 C191 H19C 110.2 . .
C187 C191 H19C 110.2 . .
O13 C191 H19D 110.2 . .
C187 C191 H19D 110.2 . .
H19C C191 H19D 108.5 . .
O12 C192 C190 111.98(15) . .
O12 C192 H19E 109.2 . .
C190 C192 H19E 109.2 . .
O12 C192 H19F 109.2 . .
C190 C192 H19F 109.2 . .
H19E C192 H19F 107.9 . .
N51 C193 C202 111.81(15) . .
N51 C193 H19G 109.3 . .
C202 C193 H19G 109.3 . .
N51 C193 H19H 109.3 . .
C202 C193 H19H 109.3 . .
H19G C193 H19H 107.9 . .
O14 C194 C189 107.58(15) . .
O14 C194 H19I 110.2 . .
C189 C194 H19I 110.2 . .
O14 C194 H19J 110.2 . .
C189 C194 H19J 110.2 . .
H19I C194 H19J 108.5 . .
O11 C195 C197 113.03(15) . .
O11 C195 H19K 109.0 . .
C197 C195 H19K 109.0 . .
O11 C195 H19L 109.0 . .
C197 C195 H19L 109.0 . .
H19K C195 H19L 107.8 . .
O15 C196 C200 112.17(15) . .
O15 C196 H19M 109.2 . .
C200 C196 H19M 109.2 . .
O15 C196 H19N 109.2 . .
C200 C196 H19N 109.2 . .
H19M C196 H19N 107.9 . .
N52 C197 C195 111.83(14) . .
N52 C197 H19O 109.2 . .
C195 C197 H19O 109.2 . .
N52 C197 H19P 109.2 . .
C195 C197 H19P 109.2 . .
H19O C197 H19P 107.9 . .
O13 C198 C185 112.53(16) . .
O13 C198 H19Q 109.1 . .
C185 C198 H19Q 109.1 . .
O13 C198 H19R 109.1 . .
C185 C198 H19R 109.1 . .
H19Q C198 H19R 107.8 . .
O16 C199 C186 112.63(15) . .
O16 C199 H19S 109.1 . .
C186 C199 H19S 109.1 . .
O16 C199 H19T 109.1 . .
C186 C199 H19T 109.1 . .
H19S C199 H19T 107.8 . .
N52 C200 C196 111.42(16) . .
N52 C200 H20A 109.3 . .
C196 C200 H20A 109.3 . .
N52 C200 H20B 109.3 . .
C196 C200 H20B 109.3 . .
H20A C200 H20B 108.0 . .
O15 C201 C188 107.02(15) . .
O15 C201 H20C 110.3 . .
C188 C201 H20C 110.3 . .
O15 C201 H20D 110.3 . .
C188 C201 H20D 110.3 . .
H20C C201 H20D 108.6 . .
O14 C202 C193 112.91(15) . .
O14 C202 H20E 109.0 . .
C193 C202 H20E 109.0 . .
O14 C202 H20F 109.0 . .
C193 C202 H20F 109.0 . .
H20E C202 H20F 107.8 . .
O25 Na3 O24 78.52(5) . .
O25 Na3 O26 171.09(5) . .
O24 Na3 O26 109.36(5) . .
O25 Na3 O22 105.20(5) . .
O24 Na3 O22 174.92(5) . .
O26 Na3 O22 67.20(5) . .
O25 Na3 O21 106.73(5) . .
O24 Na3 O21 66.86(4) . .
O26 Na3 O21 80.70(5) . .
O22 Na3 O21 108.46(5) . .
O25 Na3 O23 65.62(4) . .
O24 Na3 O23 107.00(5) . .
O26 Na3 O23 107.26(5) . .
O22 Na3 O23 77.85(5) . .
O21 Na3 O23 171.54(5) . .
O25 Na3 N61 110.96(5) . .
O24 Na3 N61 69.40(5) . .
O26 Na3 N61 69.35(5) . .
O22 Na3 N61 111.81(5) . .
O21 Na3 N61 113.24(5) . .
O23 Na3 N61 68.17(4) . .
O25 Na3 N62 68.18(5) . .
O24 Na3 N62 110.62(5) . .
O26 Na3 N62 111.43(5) . .
O22 Na3 N62 68.26(5) . .
O21 Na3 N62 67.50(5) . .
O23 Na3 N62 111.01(5) . .
N61 Na3 N62 179.07(5) . .
C209 O21 C211 114.29(15) . .
C209 O21 Na3 112.45(10) . .
C211 O21 Na3 113.50(11) . .
C216 O22 C220 113.02(16) . .
C216 O22 Na3 113.40(13) . .
C220 O22 Na3 113.46(12) . .
C214 O23 C208 113.61(14) . .
C214 O23 Na3 109.29(10) . .
C208 O23 Na3 110.57(10) . .
C213 O24 C203 113.65(14) . .
C213 O24 Na3 113.74(10) . .
C203 O24 Na3 112.33(10) . .
C206 O25 C218 113.81(14) . .
C206 O25 Na3 117.06(11) . .
C218 O25 Na3 113.69(10) . .
C217 O26 C204 113.58(15) . .
C217 O26 Na3 113.16(12) . .
C204 O26 Na3 112.04(11) . .
C205 N61 C215 110.73(14) . .
C205 N61 C210 109.78(14) . .
C215 N61 C210 110.88(14) . .
C205 N61 Na3 110.03(10) . .
C215 N61 Na3 107.76(11) . .
C210 N61 Na3 107.58(11) . .
C207 N62 C219 110.94(15) . .
C207 N62 C212 111.18(16) . .
C219 N62 C212 111.98(16) . .
C207 N62 Na3 108.62(11) . .
C219 N62 Na3 106.68(11) . .
C212 N62 Na3 107.21(11) . .
O24 C203 C210 112.41(15) . .
O24 C203 H20G 109.1 . .
C210 C203 H20G 109.1 . .
O24 C203 H20H 109.1 . .
C210 C203 H20H 109.1 . .
H20G C203 H20H 107.9 . .
O26 C204 C215 112.41(15) . .
O26 C204 H20I 109.1 . .
C215 C204 H20I 109.1 . .
O26 C204 H20J 109.1 . .
C215 C204 H20J 109.1 . .
H20I C204 H20J 107.9 . .
N61 C205 C208 112.13(15) . .
N61 C205 H20K 109.2 . .
C208 C205 H20K 109.2 . .
N61 C205 H20L 109.2 . .
C208 C205 H20L 109.2 . .
H20K C205 H20L 107.9 . .
O25 C206 C214 106.57(14) . .
O25 C206 H20M 110.4 . .
C214 C206 H20M 110.4 . .
O25 C206 H20N 110.4 . .
C214 C206 H20N 110.4 . .
H20M C206 H20N 108.6 . .
N62 C207 C211 111.96(16) . .
N62 C207 H20O 109.2 . .
C211 C207 H20O 109.2 . .
N62 C207 H20P 109.2 . .
C211 C207 H20P 109.2 . .
H20O C207 H20P 107.9 . .
O23 C208 C205 113.13(15) . .
O23 C208 H20Q 109.0 . .
C205 C208 H20Q 109.0 . .
O23 C208 H20R 109.0 . .
C205 C208 H20R 109.0 . .
H20Q C208 H20R 107.8 . .
O21 C209 C213 108.01(15) . .
O21 C209 H20S 110.1 . .
C213 C209 H20S 110.1 . .
O21 C209 H20T 110.1 . .
C213 C209 H20T 110.1 . .
H20S C209 H20T 108.4 . .
N61 C210 C203 111.84(15) . .
N61 C210 H21A 109.2 . .
C203 C210 H21A 109.2 . .
N61 C210 H21B 109.2 . .
C203 C210 H21B 109.2 . .
H21A C210 H21B 107.9 . .
O21 C211 C207 112.11(15) . .
O21 C211 H21C 109.2 . .
C207 C211 H21C 109.2 . .
O21 C211 H21D 109.2 . .
C207 C211 H21D 109.2 . .
H21C C211 H21D 107.9 . .
N62 C212 C218 111.64(16) . .
N62 C212 H21E 109.3 . .
C218 C212 H21E 109.3 . .
N62 C212 H21F 109.3 . .
C218 C212 H21F 109.3 . .
H21E C212 H21F 108.0 . .
O24 C213 C209 106.82(15) . .
O24 C213 H21G 110.4 . .
C209 C213 H21G 110.4 . .
O24 C213 H21H 110.4 . .
C209 C213 H21H 110.4 . .
H21G C213 H21H 108.6 . .
O23 C214 C206 107.17(14) . .
O23 C214 H21I 110.3 . .
C206 C214 H21I 110.3 . .
O23 C214 H21J 110.3 . .
C206 C214 H21J 110.3 . .
H21I C214 H21J 108.5 . .
N61 C215 C204 112.28(16) . .
N61 C215 H21K 109.1 . .
C204 C215 H21K 109.1 . .
N61 C215 H21L 109.1 . .
C204 C215 H21L 109.1 . .
H21K C215 H21L 107.9 . .
O22 C216 C217 107.85(17) . .
O22 C216 H21M 110.1 . .
C217 C216 H21M 110.1 . .
O22 C216 H21N 110.1 . .
C217 C216 H21N 110.1 . .
H21M C216 H21N 108.5 . .
O26 C217 C216 107.89(17) . .
O26 C217 H21O 110.1 . .
C216 C217 H21O 110.1 . .
O26 C217 H21P 110.1 . .
C216 C217 H21P 110.1 . .
H21O C217 H21P 108.4 . .
O25 C218 C212 112.54(16) . .
O25 C218 H21Q 109.1 . .
C212 C218 H21Q 109.1 . .
O25 C218 H21R 109.1 . .
C212 C218 H21R 109.1 . .
H21Q C218 H21R 107.8 . .
N62 C219 C220 112.37(16) . .
N62 C219 H21S 109.1 . .
C220 C219 H21S 109.1 . .
N62 C219 H21T 109.1 . .
C220 C219 H21T 109.1 . .
H21S C219 H21T 107.9 . .
O22 C220 C219 112.19(17) . .
O22 C220 H22A 109.2 . .
C219 C220 H22A 109.2 . .
O22 C220 H22B 109.2 . .
C219 C220 H22B 109.2 . .
H22A C220 H22B 107.9 . .
O35 Na4 O33 67.47(5) . .
O35 Na4 O32 173.16(6) . .
O33 Na4 O32 107.71(5) . .
O35 Na4 O34 77.31(5) . .
O33 Na4 O34 107.91(5) . .
O32 Na4 O34 109.18(5) . .
O35 Na4 O36 108.68(5) . .
O33 Na4 O36 173.70(6) . .
O32 Na4 O36 76.55(5) . .
O34 Na4 O36 65.99(5) . .
O35 Na4 O31 107.22(5) . .
O33 Na4 O31 77.36(5) . .
O32 Na4 O31 66.44(5) . .
O34 Na4 O31 174.26(6) . .
O36 Na4 O31 108.80(5) . .
O35 Na4 N71 70.34(5) . .
O33 Na4 N71 112.62(5) . .
O32 Na4 N71 108.34(5) . .
O34 Na4 N71 110.99(5) . .
O36 Na4 N71 69.53(5) . .
O31 Na4 N71 68.10(5) . .
O35 Na4 N72 111.46(5) . .
O33 Na4 N72 69.12(5) . .
O32 Na4 N72 69.98(5) . .
O34 Na4 N72 68.95(5) . .
O36 Na4 N72 108.85(5) . .
O31 Na4 N72 111.75(5) . .
N71 Na4 N72 178.02(6) . .
C225 O31 C231 114.12(16) . .
C225 O31 Na4 111.75(11) . .
C231 O31 Na4 112.03(13) . .
C229 O32 C223 114.27(15) . .
C229 O32 Na4 109.91(11) . .
C223 O32 Na4 112.97(13) . .
C237 O33 C234 113.86(14) . .
C237 O33 Na4 113.55(11) . .
C234 O33 Na4 112.51(11) . .
C222 O34 C236 113.82(16) . .
C222 O34 Na4 114.45(13) . .
C236 O34 Na4 110.90(11) . .
C224 O35 C226 114.01(15) . .
C224 O35 Na4 113.39(11) . .
C226 O35 Na4 111.37(11) . .
C230 O36 C238 113.96(16) . .
C230 O36 Na4 113.78(13) . .
C238 O36 Na4 110.47(12) . .
C232 N71 C227 110.55(15) . .
C232 N71 C233 110.94(15) . .
C227 N71 C233 110.96(16) . .
C232 N71 Na4 107.44(12) . .
C227 N71 Na4 109.98(11) . .
C233 N71 Na4 106.84(11) . .
C235 N72 C228 110.46(15) . .
C235 N72 C221 111.34(14) . .
C228 N72 C221 110.42(15) . .
C235 N72 Na4 108.38(11) . .
C228 N72 Na4 108.73(11) . .
C221 N72 Na4 107.40(11) . .
N72 C221 C229 112.39(15) . .
N72 C221 H22C 109.1 . .
C229 C221 H22C 109.1 . .
N72 C221 H22D 109.1 . .
C229 C221 H22D 109.1 . .
H22C C221 H22D 107.9 . .
O34 C222 C230 107.65(18) . .
O34 C222 H22E 110.2 . .
C230 C222 H22E 110.2 . .
O34 C222 H22F 110.2 . .
C230 C222 H22F 110.2 . .
H22E C222 H22F 108.5 . .
O32 C223 C231 107.69(16) . .
O32 C223 H22G 110.2 . .
C231 C223 H22G 110.2 . .
O32 C223 H22H 110.2 . .
C231 C223 H22H 110.2 . .
H22G C223 H22H 108.5 . .
O35 C224 C237 107.55(16) . .
O35 C224 H22I 110.2 . .
C237 C224 H22I 110.2 . .
O35 C224 H22J 110.2 . .
C237 C224 H22J 110.2 . .
H22I C224 H22J 108.5 . .
O31 C225 C227 112.49(18) . .
O31 C225 H22K 109.1 . .
C227 C225 H22K 109.1 . .
O31 C225 H22L 109.1 . .
C227 C225 H22L 109.1 . .
H22K C225 H22L 107.8 . .
O35 C226 C233 112.60(15) . .
O35 C226 H22M 109.1 . .
C233 C226 H22M 109.1 . .
O35 C226 H22N 109.1 . .
C233 C226 H22N 109.1 . .
H22M C226 H22N 107.8 . .
N71 C227 C225 112.12(16) . .
N71 C227 H22O 109.2 . .
C225 C227 H22O 109.2 . .
N71 C227 H22P 109.2 . .
C225 C227 H22P 109.2 . .
H22O C227 H22P 107.9 . .
N72 C228 C236 111.37(16) . .
N72 C228 H22Q 109.4 . .
C236 C228 H22Q 109.4 . .
N72 C228 H22R 109.4 . .
C236 C228 H22R 109.4 . .
H22Q C228 H22R 108.0 . .
O32 C229 C221 113.04(17) . .
O32 C229 H22S 109.0 . .
C221 C229 H22S 109.0 . .
O32 C229 H22T 109.0 . .
C221 C229 H22T 109.0 . .
H22S C229 H22T 107.8 . .
O36 C230 C222 107.43(16) . .
O36 C230 H23A 110.2 . .
C222 C230 H23A 110.2 . .
O36 C230 H23B 110.2 . .
C222 C230 H23B 110.2 . .
H23A C230 H23B 108.5 . .
O31 C231 C223 107.66(16) . .
O31 C231 H23C 110.2 . .
C223 C231 H23C 110.2 . .
O31 C231 H23D 110.2 . .
C223 C231 H23D 110.2 . .
H23C C231 H23D 108.5 . .
N71 C232 C238 112.57(15) . .
N71 C232 H23E 109.1 . .
C238 C232 H23E 109.1 . .
N71 C232 H23F 109.1 . .
C238 C232 H23F 109.1 . .
H23E C232 H23F 107.8 . .
N71 C233 C226 112.30(16) . .
N71 C233 H23G 109.1 . .
C226 C233 H23G 109.1 . .
N71 C233 H23H 109.1 . .
C226 C233 H23H 109.1 . .
H23G C233 H23H 107.9 . .
O33 C234 C235 112.35(15) . .
O33 C234 H23I 109.1 . .
C235 C234 H23I 109.1 . .
O33 C234 H23J 109.1 . .
C235 C234 H23J 109.1 . .
H23I C234 H23J 107.9 . .
N72 C235 C234 112.21(15) . .
N72 C235 H23K 109.2 . .
C234 C235 H23K 109.2 . .
N72 C235 H23L 109.2 . .
C234 C235 H23L 109.2 . .
H23K C235 H23L 107.9 . .
O34 C236 C228 111.96(16) . .
O34 C236 H23M 109.2 . .
C228 C236 H23M 109.2 . .
O34 C236 H23N 109.2 . .
C228 C236 H23N 109.2 . .
H23M C236 H23N 107.9 . .
O33 C237 C224 106.86(15) . .
O33 C237 H23O 110.3 . .
C224 C237 H23O 110.3 . .
O33 C237 H23P 110.3 . .
C224 C237 H23P 110.3 . .
H23O C237 H23P 108.6 . .
O36 C238 C232 112.27(18) . .
O36 C238 H23Q 109.1 . .
C232 C238 H23Q 109.1 . .
O36 C238 H23R 109.1 . .
C232 C238 H23R 109.1 . .
H23Q C238 H23R 107.9 . .
C302 C301 C306 120.0 . .
C302 C301 Cl1 119.11(8) . .
C306 C301 Cl1 120.89(8) . .
C303 C302 C301 120.0 . .
C303 C302 H302 120.0 . .
C301 C302 H302 120.0 . .
C302 C303 C304 120.0 . .
C302 C303 H303 120.0 . .
C304 C303 H303 120.0 . .
C305 C304 C303 120.0 . .
C305 C304 H304 120.0 . .
C303 C304 H304 120.0 . .
C304 C305 C306 120.0 . .
C304 C305 H305 120.0 . .
C306 C305 H305 120.0 . .
C305 C306 C301 120.0 . .
C305 C306 Cl2 118.63(7) . .
C301 C306 Cl2 121.32(7) . .
C308 C307 C312 120.0 . .
C308 C307 Cl3 119.02(7) . .
C312 C307 Cl3 120.98(7) . .
C307 C308 C309 120.0 . .
C307 C308 H308 120.0 . .
C309 C308 H308 120.0 . .
C310 C309 C308 120.0 . .
C310 C309 H309 120.0 . .
C308 C309 H309 120.0 . .
C309 C310 C311 120.0 . .
C309 C310 H310 120.0 . .
C311 C310 H310 120.0 . .
C312 C311 C310 120.0 . .
C312 C311 H311 120.0 . .
C310 C311 H311 120.0 . .
C311 C312 C307 120.0 . .
C311 C312 Cl4 119.13(7) . .
C307 C312 Cl4 120.87(7) . .
C314 C313 C318 120.0 . .
C314 C313 Cl5 119.51(8) . .
C318 C313 Cl5 120.47(8) . .
C315 C314 C313 120.0 . .
C315 C314 H314 120.0 . .
C313 C314 H314 120.0 . .
C316 C315 C314 120.0 . .
C316 C315 H315 120.0 . .
C314 C315 H315 120.0 . .
C315 C316 C317 120.0 . .
C315 C316 H316 120.0 . .
C317 C316 H316 120.0 . .
C318 C317 C316 120.0 . .
C318 C317 H317 120.0 . .
C316 C317 H317 120.0 . .
C317 C318 C313 120.0 . .
C317 C318 Cl6 119.57(8) . .
C313 C318 Cl6 120.43(8) . .
C320 C319 C324 120.0 . .
C320 C319 Cl5A 118.6(10) . .
C324 C319 Cl5A 121.4(10) . .
C319 C320 C321 120.0 . .
C319 C320 H320 120.0 . .
C321 C320 H320 120.0 . .
C322 C321 C320 120.0 . .
C322 C321 H321 120.0 . .
C320 C321 H321 120.0 . .
C323 C322 C321 120.0 . .
C323 C322 H322 120.0 . .
C321 C322 H322 120.0 . .
C322 C323 C324 120.0 . .
C322 C323 H323 120.0 . .
C324 C323 H323 120.0 . .
C323 C324 C319 120.0 . .
C323 C324 Cl6A 120.0(9) . .
C319 C324 Cl6A 120.0(9) . .
C326 C325 C330 120.0 . .
C326 C325 Cl7 117.0(2) . .
C330 C325 Cl7 123.0(3) . .
C325 C326 C327 120.0 . .
C325 C326 H326 120.0 . .
C327 C326 H326 120.0 . .
C328 C327 C326 120.0 . .
C328 C327 H327 120.0 . .
C326 C327 H327 120.0 . .
C327 C328 C329 120.0 . .
C327 C328 H328 120.0 . .
C329 C328 H328 120.0 . .
C330 C329 C328 120.0 . .
C330 C329 H329 120.0 . .
C328 C329 H329 120.0 . .
C329 C330 C325 120.0 . .
C329 C330 Cl8 120.60(16) . .
C325 C330 Cl8 119.38(16) . .
C332 C331 C336 120.0 . .
C332 C331 Cl7A 119.4(3) . .
C336 C331 Cl7A 120.6(3) . .
C331 C332 C333 120.0 . .
C331 C332 H332 120.0 . .
C333 C332 H332 120.0 . .
C332 C333 C334 120.0 . .
C332 C333 H333 120.0 . .
C334 C333 H333 120.0 . .
C335 C334 C333 120.0 . .
C335 C334 H334 120.0 . .
C333 C334 H334 120.0 . .
C334 C335 C336 120.0 . .
C334 C335 H335 120.0 . .
C336 C335 H335 120.0 . .
C335 C336 C331 120.0 . .
C335 C336 Cl8A 116.7(4) . .
C331 C336 Cl8A 123.2(4) . .
C340 Cl9 C341 63.3(4) 3_655 3_655
C340 Cl9 C337 41.1(8) 3_655 .
C341 Cl9 C337 22.2(6) 3_655 .
C339 Cl10 C338 67.6(6) 3_655 3_655
C339 Cl10 C342 39.3(9) 3_655 .
C338 Cl10 C342 28.4(5) 3_655 .
C339 Cl10 C340 11.4(6) 3_655 3_655
C338 Cl10 C340 79.0(4) 3_655 3_655
C342 Cl10 C340 50.7(4) . 3_655
C341 C337 C340 101.8(14) 3_655 3_655
C341 C337 C342 85.1(17) 3_655 3_655
C340 C337 C342 171.2(14) 3_655 3_655
C341 C337 C338 52.0(16) 3_655 .
C340 C337 C338 153.8(12) 3_655 .
C342 C337 C338 33.5(5) 3_655 .
C341 C337 C342 170.6(18) 3_655 .
C340 C337 C342 86.1(12) 3_655 .
C342 C337 C342 86.6(5) 3_655 .
C338 C337 C342 120.0 . .
C341 C337 Cl9 66.1(13) 3_655 .
C340 C337 Cl9 35.7(7) 3_655 .
C342 C337 Cl9 150.9(9) 3_655 .
C338 C337 Cl9 118.1(5) . .
C342 C337 Cl9 121.7(5) . .
C341 C337 C339 150.2(17) 3_655 3_655
C340 C337 C339 48.8(7) 3_655 3_655
C342 C337 C339 123.7(8) 3_655 3_655
C338 C337 C339 157.2(6) . 3_655
C342 C337 C339 37.3(6) . 3_655
Cl9 C337 C339 84.4(4) . 3_655
C341 C337 C337 130.2(19) 3_655 3_655
C340 C337 C337 127.3(14) 3_655 3_655
C342 C337 C337 45.2(4) 3_655 3_655
C338 C337 C337 78.6(4) . 3_655
C342 C337 C337 41.4(4) . 3_655
Cl9 C337 C337 162.2(8) . 3_655
C339 C337 C337 78.6(8) 3_655 3_655
C339 C338 C337 120.0 . .
C339 C338 H338 120.0 . .
C337 C338 H338 120.0 . .
C338 C339 C340 120.0 . .
C338 C339 H339 120.0 . .
C340 C339 H339 120.0 . .
C339 C340 C341 120.0 . .
C339 C340 H340 120.0 . .
C341 C340 H340 120.0 . .
C342 C341 C340 120.0 . .
C342 C341 C342 62.5(4) . 3_655
C340 C341 C342 57.5(4) . 3_655
C342 C341 H341 120.0 . .
C340 C341 H341 120.0 . .
C342 C341 H341 177.1 3_655 .
C338 C342 C339 92.4(11) 3_655 3_655
C338 C342 C337 80.0(14) 3_655 3_655
C339 C342 C337 171.2(15) 3_655 3_655
C338 C342 C341 53.6(12) 3_655 .
C339 C342 C341 146.0(12) 3_655 .
C337 C342 C341 26.7(5) 3_655 .
C338 C342 C337 172.4(13) 3_655 .
C339 C342 C337 93.9(12) 3_655 .
C337 C342 C337 93.4(5) 3_655 .
C341 C342 C337 120.0 . .
C338 C342 Cl10 64.0(9) 3_655 .
C339 C342 Cl10 28.5(8) 3_655 .
C337 C342 Cl10 143.9(9) 3_655 .
C341 C342 Cl10 117.5(5) . .
C337 C342 Cl10 122.4(5) . .
C338 C342 C340 145.7(13) 3_655 3_655
C339 C342 C340 53.6(6) 3_655 3_655
C337 C342 C340 133.6(12) 3_655 3_655
C341 C342 C340 160.3(8) . 3_655
C337 C342 C340 40.4(8) . 3_655
Cl10 C342 C340 82.0(5) . 3_655
C338 C342 C342 128.7(13) 3_655 3_655
C339 C342 C342 138.2(12) 3_655 3_655
C337 C342 C342 48.8(6) 3_655 3_655
C341 C342 C342 75.5(4) . 3_655
C337 C342 C342 44.6(4) . 3_655
Cl10 C342 C342 166.3(7) . 3_655
C340 C342 C342 84.8(6) 3_655 3_655
C338 C342 C341 169.5(15) 3_655 3_655
C339 C342 C341 96.4(10) 3_655 3_655
C337 C342 C341 90.8(9) 3_655 3_655
C341 C342 C341 117.5(5) . 3_655
C337 C342 C341 2.9(6) . 3_655
Cl10 C342 C341 124.8(5) . 3_655
C340 C342 C341 42.8(4) 3_655 3_655
C342 C342 C341 42.0(3) 3_655 3_655
C344 C343 C343 106.2(12) . 3_655
C344 C343 H34A 110.5 . .
C343 C343 H34A 110.5 3_655 .
C344 C343 H34B 110.5 . .
C343 C343 H34B 110.5 3_655 .
H34A C343 H34B 108.7 . .
C345 C344 C343 119.7(11) . .
C345 C344 H34C 107.4 . .
C343 C344 H34C 107.4 . .
C345 C344 H34D 107.4 . .
C343 C344 H34D 107.4 . .
H34C C344 H34D 106.9 . .
C344 C345 H34E 109.5 . .
C344 C345 H34F 109.5 . .
H34E C345 H34F 109.5 . .
C344 C345 H34G 109.5 . .
H34E C345 H34G 109.5 . .
H34F C345 H34G 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C15 1.406(2) .
C1 C8 1.413(2) .
C1 C12 1.462(2) .
C2 C14 1.385(2) .
C2 C7 1.440(2) .
C2 C50 1.543(2) .
C3 C35 1.402(2) .
C3 C8 1.416(2) .
C3 C13 1.464(2) .
C4 C9 1.384(3) .
C4 C24 1.449(2) .
C4 C32 1.451(2) .
C5 C17 1.385(3) .
C5 C41 1.444(3) .
C5 C29 1.452(3) .
C6 C19 1.402(3) .
C6 C38 1.451(3) .
C6 C34 1.451(3) .
C7 C60 1.407(2) .
C7 C21 1.448(2) .
C8 C50 1.521(2) .
C9 C47 1.445(3) .
C9 C60 1.449(2) .
C10 C48 1.416(3) .
C10 C70 1.431(3) .
C10 C17 1.452(3) .
C11 C43 1.387(2) .
C11 C25 1.437(2) .
C11 C39 1.446(2) .
C12 C30 1.418(2) .
C12 C13 1.419(2) .
C13 C28 1.417(2) .
C14 C49 1.450(2) .
C14 C35 1.458(2) .
C15 C45 1.431(2) .
C15 C39 1.455(2) .
C16 C39 1.385(2) .
C16 C21 1.434(2) .
C16 C50 1.546(2) .
C17 C46 1.445(3) .
C18 C63 1.420(3) .
C18 C29 1.436(3) .
C18 C33 1.448(2) .
C19 C26 1.442(3) .
C19 C31 1.443(3) .
C20 C46 1.403(3) .
C20 C61 1.434(3) .
C20 C38 1.460(3) .
C21 C24 1.407(2) .
C22 C36 1.413(3) .
C22 C42 1.438(3) .
C22 C44 1.449(3) .
C23 C42 1.417(3) .
C23 C58 1.419(3) .
C23 C55 1.465(3) .
C24 C43 1.429(2) .
C25 C51 1.418(3) .
C25 C45 1.436(2) .
C26 C53 1.384(3) .
C26 C57 1.456(3) .
C27 C40 1.407(3) .
C27 C45 1.427(2) .
C27 C30 1.463(3) .
C28 C52 1.417(2) .
C28 C36 1.468(3) .
C29 C66 1.415(2) .
C30 C57 1.410(2) .
C31 C44 1.384(3) .
C31 C52 1.448(3) .
C32 C66 1.413(3) .
C32 C54 1.434(3) .
C33 C37 1.391(3) .
C33 C41 1.439(3) .
C34 C56 1.396(3) .
C34 C61 1.456(3) .
C35 C67 1.435(2) .
C36 C67 1.427(2) .
C37 C62 1.442(3) .
C37 C56 1.450(3) .
C38 C68 1.393(3) .
C40 C62 1.441(3) .
C40 C53 1.448(3) .
C41 C61 1.404(3) .
C42 C64 1.440(3) .
C43 C54 1.448(2) .
C44 C68 1.447(3) .
C46 C65 1.441(3) .
C47 C48 1.416(3) .
C47 C59 1.433(3) .
C48 C66 1.471(3) .
C49 C69 1.394(2) .
C49 C58 1.436(2) .
C50 C50 1.582(3) 3_565
C51 C62 1.414(3) .
C51 C63 1.471(3) .
C52 C57 1.432(3) .
C53 C56 1.446(3) .
C54 C63 1.417(2) .
C55 C70 1.417(3) .
C55 C59 1.420(3) .
C58 C67 1.444(3) .
C59 C69 1.443(2) .
C60 C69 1.432(3) .
C64 C65 1.390(3) .
C64 C68 1.448(3) .
C65 C70 1.444(3) .
Fe1 N3 1.9154(14) .
Fe1 N2 1.9176(14) .
Fe1 N1 1.9207(14) .
Fe1 N4 1.9227(14) .
N1 C80 1.387(2) .
N1 C78 1.395(2) .
N2 C76 1.386(2) .
N2 C82 1.390(2) .
N3 C79 1.387(2) .
N3 C75 1.388(2) .
N4 C89 1.386(2) .
N4 C84 1.389(2) .
N5 C84 1.322(2) .
N5 C75 1.327(2) .
N6 C78 1.324(2) .
N6 C82 1.328(2) .
N7 C79 1.326(2) .
N7 C80 1.327(2) .
N8 C89 1.323(2) .
N8 C76 1.332(2) .
C71 C86 1.394(2) .
C71 C72 1.405(2) .
C71 C75 1.452(2) .
C72 C91 1.393(2) .
C72 C79 1.451(2) .
C73 C87 1.394(2) .
C73 C77 1.401(2) .
C73 C80 1.450(2) .
C74 C93 1.396(2) .
C74 C85 1.396(2) .
C74 C84 1.455(2) .
C76 C83 1.450(2) .
C77 C96 1.398(2) .
C77 C78 1.450(2) .
C81 C90 1.398(2) .
C81 C83 1.399(2) .
C81 C82 1.452(2) .
C83 C98 1.395(2) .
C85 C99 1.395(2) .
C85 C89 1.456(2) .
C86 C101 1.389(3) .
C86 H86 0.9500 .
C87 C88 1.392(2) .
C87 H87 0.9500 .
C88 C97 1.408(3) .
C88 H88 0.9500 .
C90 C94 1.386(3) .
C90 H90 0.9500 .
C91 C95 1.387(2) .
C91 H91 0.9500 .
C92 C98 1.389(3) .
C92 C94 1.405(3) .
C92 H92 0.9500 .
C93 C100 1.391(3) .
C93 H93 0.9500 .
C94 H94 0.9500 .
C95 C101 1.406(3) .
C95 H95 0.9500 .
C96 C97 1.385(3) .
C96 H96 0.9500 .
C97 H97 0.9500 .
C98 H98 0.9500 .
C99 C102 1.393(3) .
C99 H99 0.9500 .
C100 C102 1.400(3) .
C100 H100 0.9500 .
C101 H101 0.9500 .
C102 H102 0.9500 .
Fe2 N14 1.9115(14) .
Fe2 N13 1.9157(14) .
Fe2 N11 1.9201(14) .
Fe2 N12 1.9231(14) .
N11 C113 1.386(2) .
N11 C110 1.389(2) .
N12 C111 1.385(2) .
N12 C114 1.388(2) .
N13 C118 1.390(2) .
N13 C112 1.390(2) .
N14 C117 1.391(2) .
N14 C103 1.394(2) .
N15 C103 1.321(2) .
N15 C110 1.322(2) .
N16 C113 1.322(2) .
N16 C118 1.329(2) .
N17 C117 1.328(2) .
N17 C111 1.330(2) .
N18 C112 1.322(2) .
N18 C114 1.326(2) .
C103 C104 1.449(3) .
C104 C126 1.396(2) .
C104 C116 1.398(2) .
C105 C130 1.397(2) .
C105 C106 1.401(2) .
C105 C118 1.451(2) .
C106 C119 1.401(2) .
C106 C112 1.446(2) .
C107 C124 1.397(2) .
C107 C109 1.401(2) .
C107 C111 1.454(2) .
C108 C115 1.389(3) .
C108 C123 1.398(3) .
C108 C113 1.459(2) .
C109 C120 1.396(2) .
C109 C114 1.450(2) .
C110 C115 1.446(2) .
C115 C122 1.402(2) .
C116 C127 1.390(3) .
C116 C117 1.456(2) .
C119 C132 1.385(2) .
C119 H119 0.9500 .
C120 C133 1.386(3) .
C120 H120 0.9500 .
C121 C123 1.386(3) .
C121 C125 1.402(3) .
C121 H121 0.9500 .
C122 C125 1.389(3) .
C122 H122 0.9500 .
C123 H123 0.9500 .
C124 C129 1.390(3) .
C124 H124 0.9500 .
C125 H125 0.9500 .
C126 C134 1.380(3) .
C126 H126 0.9500 .
C127 C131 1.392(3) .
C127 H127 0.9500 .
C128 C130 1.386(3) .
C128 C132 1.404(2) .
C128 H128 0.9500 .
C129 C133 1.405(3) .
C129 H129 0.9500 .
C130 H130 0.9500 .
C131 C134 1.403(3) .
C131 H131 0.9500 .
C132 H132 0.9500 .
C133 H133 0.9500 .
C134 H134 0.9500 .
Fe3 N21 1.9154(14) .
Fe3 N21 1.9154(14) 3_665
Fe3 N22 1.9252(13) .
Fe3 N22 1.9252(13) 3_665
N21 C137 1.388(2) .
N21 C136 1.390(2) .
N22 C138 1.389(2) .
N22 C135 1.390(2) .
N23 C135 1.319(2) .
N23 C136 1.327(2) 3_665
N24 C138 1.324(2) .
N24 C137 1.331(2) .
C135 C140 1.450(2) .
C136 N23 1.327(2) 3_665
C136 C139 1.441(2) .
C137 C141 1.451(2) .
C138 C142 1.458(2) .
C139 C143 1.398(2) .
C139 C141 1.400(2) .
C140 C142 1.398(2) .
C140 C148 1.398(2) .
C141 C144 1.394(2) .
C142 C146 1.392(2) .
C143 C145 1.388(3) .
C143 H143 0.9500 .
C144 C149 1.390(2) .
C144 H144 0.9500 .
C145 C149 1.404(3) .
C145 H145 0.9500 .
C146 C147 1.398(2) .
C146 H146 0.9500 .
C147 C150 1.399(3) .
C147 H147 0.9500 .
C148 C150 1.387(3) .
C148 H148 0.9500 .
C149 H149 0.9500 .
C150 H150 0.9500 .
Fe4 N32 1.9074(13) .
Fe4 N32 1.9075(13) 3
Fe4 N31 1.9248(13) .
Fe4 N31 1.9248(13) 3
N31 C151 1.3877(19) .
N31 C154 1.388(2) .
N32 C153 1.390(2) .
N32 C157 1.3916(19) .
N33 C157 1.321(2) 3
N33 C151 1.325(2) .
N34 C153 1.321(2) .
N34 C154 1.325(2) .
C151 C152 1.445(2) .
C152 C159 1.400(2) .
C152 C161 1.400(2) .
C153 C156 1.454(2) .
C154 C161 1.447(2) .
C155 C156 1.393(2) .
C155 C158 1.393(2) .
C155 C157 1.444(2) .
C156 C162 1.391(2) .
C157 N33 1.321(2) 3
C158 C160 1.385(2) .
C158 H158 0.9500 .
C159 C163 1.385(3) .
C159 H159 0.9500 .
C160 C165 1.404(3) .
C160 H160 0.9500 .
C161 C164 1.396(2) .
C162 C165 1.387(2) .
C162 H162 0.9500 .
C163 C166 1.404(3) .
C163 H163 0.9500 .
C164 C166 1.393(2) .
C164 H164 0.9500 .
C165 H165 0.9500 .
C166 H166 0.9500 .
Na1 O4 2.4473(15) .
Na1 O1 2.465(16) .
Na1 O2 2.4682(17) .
Na1 O5 2.4702(15) .
Na1 O1A 2.478(16) .
Na1 O3 2.549(2) .
Na1 O6 2.6326(16) .
Na1 N42A 2.726(6) .
Na1 N41 2.7649(19) .
Na1 N42 2.828(7) .
O2 C182 1.419(3) .
O2 C178 1.422(3) .
O3 C181 1.399(3) .
O3 C176 1.407(8) .
O3 C76A 1.487(8) .
O4 C174 1.420(2) .
O4 C183 1.451(5) .
O4 C83A 1.466(6) .
O5 C172 1.423(2) .
O5 C167 1.431(2) .
O6 C179 1.421(3) .
O6 C170 1.425(2) .
N41 C177 1.469(3) .
N41 C171 1.473(3) .
N41 C173 1.480(3) .
C167 C171 1.516(3) .
C167 H16A 0.9900 .
C167 H16B 0.9900 .
C168 O1A 1.394(15) .
C168 O1 1.473(14) .
C168 C170 1.494(3) .
C168 H16C 0.9900 .
C168 H16D 0.9900 .
C170 H17A 0.9900 .
C170 H17B 0.9900 .
C171 H17C 0.9900 .
C171 H17D 0.9900 .
C172 C174 1.498(3) .
C172 H17E 0.9900 .
C172 H17F 0.9900 .
C173 C182 1.505(4) .
C173 H17G 0.9900 .
C173 H17H 0.9900 .
C174 H17I 0.9900 .
C174 H17J 0.9900 .
C177 C179 1.520(3) .
C177 H17Q 0.9900 .
C177 H17R 0.9900 .
C178 C181 1.482(4) .
C178 H17S 0.9900 .
C178 H17T 0.9900 .
C179 H17O 0.9900 .
C179 H17P 0.9900 .
C181 H18O 0.9900 .
C181 H18P 0.9900 .
C182 H18C 0.9900 .
C182 H18D 0.9900 .
O1 C175 1.434(12) .
C180 N42 1.486(7) .
C180 C175 1.515(7) .
C180 H18A 0.9900 .
C180 H18B 0.9900 .
C175 H17K 0.9900 .
C175 H17L 0.9900 .
C176 C169 1.522(10) .
C176 H17M 0.9900 .
C176 H17N 0.9900 .
C169 N42 1.481(7) .
C169 H16E 0.9900 .
C169 H16F 0.9900 .
C183 C184 1.535(6) .
C183 H18E 0.9900 .
C183 H18F 0.9900 .
C184 N42 1.465(8) .
C184 H18G 0.9900 .
C184 H18H 0.9900 .
O1A C75A 1.428(12) .
C80A N42A 1.467(7) .
C80A C75A 1.496(7) .
C80A H80A 0.9900 .
C80A H80B 0.9900 .
C75A H75A 0.9900 .
C75A H75B 0.9900 .
C76A C69A 1.521(10) .
C76A H76A 0.9900 .
C76A H76B 0.9900 .
C69A N42A 1.459(7) .
C69A H69A 0.9900 .
C69A H69B 0.9900 .
C83A C84A 1.476(7) .
C83A H83A 0.9900 .
C83A H83B 0.9900 .
C84A N42A 1.480(8) .
C84A H84A 0.9900 .
C84A H84B 0.9900 .
Na2 O16 2.4765(14) .
Na2 O12 2.4944(14) .
Na2 O11 2.5064(14) .
Na2 O15 2.5176(14) .
Na2 O13 2.5602(14) .
Na2 O14 2.5730(14) .
Na2 N52 2.7320(16) .
Na2 N51 2.7491(16) .
O11 C189 1.426(2) .
O11 C195 1.429(2) .
O12 C187 1.422(2) .
O12 C192 1.425(2) .
O13 C198 1.427(2) .
O13 C191 1.434(2) .
O14 C202 1.427(2) .
O14 C194 1.430(2) .
O15 C201 1.429(2) .
O15 C196 1.432(2) .
O16 C188 1.422(2) .
O16 C199 1.432(2) .
N51 C185 1.469(2) .
N51 C193 1.471(2) .
N51 C186 1.471(2) .
N52 C190 1.469(2) .
N52 C200 1.474(2) .
N52 C197 1.477(2) .
C185 C198 1.514(3) .
C185 H18Q 0.9900 .
C185 H18R 0.9900 .
C186 C199 1.520(3) .
C186 H18S 0.9900 .
C186 H18T 0.9900 .
C187 C191 1.492(3) .
C187 H18I 0.9900 .
C187 H18J 0.9900 .
C188 C201 1.498(3) .
C188 H18K 0.9900 .
C188 H18L 0.9900 .
C189 C194 1.503(3) .
C189 H18M 0.9900 .
C189 H18N 0.9900 .
C190 C192 1.515(2) .
C190 H19A 0.9900 .
C190 H19B 0.9900 .
C191 H19C 0.9900 .
C191 H19D 0.9900 .
C192 H19E 0.9900 .
C192 H19F 0.9900 .
C193 C202 1.518(2) .
C193 H19G 0.9900 .
C193 H19H 0.9900 .
C194 H19I 0.9900 .
C194 H19J 0.9900 .
C195 C197 1.518(3) .
C195 H19K 0.9900 .
C195 H19L 0.9900 .
C196 C200 1.511(3) .
C196 H19M 0.9900 .
C196 H19N 0.9900 .
C197 H19O 0.9900 .
C197 H19P 0.9900 .
C198 H19Q 0.9900 .
C198 H19R 0.9900 .
C199 H19S 0.9900 .
C199 H19T 0.9900 .
C200 H20A 0.9900 .
C200 H20B 0.9900 .
C201 H20C 0.9900 .
C201 H20D 0.9900 .
C202 H20E 0.9900 .
C202 H20F 0.9900 .
Na3 O25 2.4570(14) .
Na3 O24 2.4867(14) .
Na3 O26 2.4880(15) .
Na3 O22 2.4925(16) .
Na3 O21 2.5059(14) .
Na3 O23 2.6070(14) .
Na3 N61 2.6785(16) .
Na3 N62 2.7501(17) .
O21 C209 1.419(2) .
O21 C211 1.434(2) .
O22 C216 1.422(3) .
O22 C220 1.426(3) .
O23 C214 1.424(2) .
O23 C208 1.430(2) .
O24 C213 1.427(2) .
O24 C203 1.435(2) .
O25 C206 1.419(2) .
O25 C218 1.423(2) .
O26 C217 1.427(2) .
O26 C204 1.428(3) .
N61 C205 1.473(2) .
N61 C215 1.475(2) .
N61 C210 1.479(2) .
N62 C207 1.468(2) .
N62 C219 1.469(3) .
N62 C212 1.474(2) .
C203 C210 1.514(3) .
C203 H20G 0.9900 .
C203 H20H 0.9900 .
C204 C215 1.516(3) .
C204 H20I 0.9900 .
C204 H20J 0.9900 .
C205 C208 1.522(2) .
C205 H20K 0.9900 .
C205 H20L 0.9900 .
C206 C214 1.496(3) .
C206 H20M 0.9900 .
C206 H20N 0.9900 .
C207 C211 1.520(3) .
C207 H20O 0.9900 .
C207 H20P 0.9900 .
C208 H20Q 0.9900 .
C208 H20R 0.9900 .
C209 C213 1.498(3) .
C209 H20S 0.9900 .
C209 H20T 0.9900 .
C210 H21A 0.9900 .
C210 H21B 0.9900 .
C211 H21C 0.9900 .
C211 H21D 0.9900 .
C212 C218 1.516(3) .
C212 H21E 0.9900 .
C212 H21F 0.9900 .
C213 H21G 0.9900 .
C213 H21H 0.9900 .
C214 H21I 0.9900 .
C214 H21J 0.9900 .
C215 H21K 0.9900 .
C215 H21L 0.9900 .
C216 C217 1.501(3) .
C216 H21M 0.9900 .
C216 H21N 0.9900 .
C217 H21O 0.9900 .
C217 H21P 0.9900 .
C218 H21Q 0.9900 .
C218 H21R 0.9900 .
C219 C220 1.517(3) .
C219 H21S 0.9900 .
C219 H21T 0.9900 .
C220 H22A 0.9900 .
C220 H22B 0.9900 .
Na4 O35 2.4577(14) .
Na4 O33 2.4672(14) .
Na4 O32 2.4847(15) .
Na4 O34 2.5079(15) .
Na4 O36 2.5145(16) .
Na4 O31 2.5729(15) .
Na4 N71 2.6727(17) .
Na4 N72 2.6761(17) .
O31 C225 1.427(3) .
O31 C231 1.428(3) .
O32 C229 1.427(3) .
O32 C223 1.426(2) .
O33 C237 1.429(2) .
O33 C234 1.433(2) .
O34 C222 1.421(3) .
O34 C236 1.429(3) .
O35 C224 1.422(2) .
O35 C226 1.434(2) .
O36 C230 1.427(3) .
O36 C238 1.428(3) .
N71 C232 1.468(2) .
N71 C227 1.470(2) .
N71 C233 1.479(2) .
N72 C235 1.471(2) .
N72 C228 1.473(2) .
N72 C221 1.474(2) .
C221 C229 1.516(3) .
C221 H22C 0.9900 .
C221 H22D 0.9900 .
C222 C230 1.494(3) .
C222 H22E 0.9900 .
C222 H22F 0.9900 .
C223 C231 1.492(3) .
C223 H22G 0.9900 .
C223 H22H 0.9900 .
C224 C237 1.502(3) .
C224 H22I 0.9900 .
C224 H22J 0.9900 .
C225 C227 1.521(3) .
C225 H22K 0.9900 .
C225 H22L 0.9900 .
C226 C233 1.520(3) .
C226 H22M 0.9900 .
C226 H22N 0.9900 .
C227 H22O 0.9900 .
C227 H22P 0.9900 .
C228 C236 1.525(3) .
C228 H22Q 0.9900 .
C228 H22R 0.9900 .
C229 H22S 0.9900 .
C229 H22T 0.9900 .
C230 H23A 0.9900 .
C230 H23B 0.9900 .
C231 H23C 0.9900 .
C231 H23D 0.9900 .
C232 C238 1.514(3) .
C232 H23E 0.9900 .
C232 H23F 0.9900 .
C233 H23G 0.9900 .
C233 H23H 0.9900 .
C234 C235 1.511(3) .
C234 H23I 0.9900 .
C234 H23J 0.9900 .
C235 H23K 0.9900 .
C235 H23L 0.9900 .
C236 H23M 0.9900 .
C236 H23N 0.9900 .
C237 H23O 0.9900 .
C237 H23P 0.9900 .
C238 H23Q 0.9900 .
C238 H23R 0.9900 .
Cl1 C301 1.7293(10) .
Cl2 C306 1.7315(10) .
C301 C302 1.3900 .
C301 C306 1.3900 .
C302 C303 1.3900 .
C302 H302 0.9500 .
C303 C304 1.3900 .
C303 H303 0.9500 .
C304 C305 1.3900 .
C304 H304 0.9500 .
C305 C306 1.3900 .
C305 H305 0.9500 .
Cl3 C307 1.7301(11) .
Cl4 C312 1.7345(11) .
C307 C308 1.3900 .
C307 C312 1.3900 .
C308 C309 1.3900 .
C308 H308 0.9500 .
C309 C310 1.3900 .
C309 H309 0.9500 .
C310 C311 1.3900 .
C310 H310 0.9500 .
C311 C312 1.3900 .
C311 H311 0.9500 .
Cl5 C313 1.7334(13) .
Cl6 C318 1.7262(11) .
C313 C314 1.3900 .
C313 C318 1.3900 .
C314 C315 1.3900 .
C314 H314 0.9500 .
C315 C316 1.3900 .
C315 H315 0.9500 .
C316 C317 1.3900 .
C316 H316 0.9500 .
C317 C318 1.3900 .
C317 H317 0.9500 .
Cl5A C319 1.715(15) .
Cl6A C324 1.710(13) .
C319 C320 1.3900 .
C319 C324 1.3900 .
C320 C321 1.3900 .
C320 H320 0.9500 .
C321 C322 1.3900 .
C321 H321 0.9500 .
C322 C323 1.3900 .
C322 H322 0.9500 .
C323 C324 1.3900 .
C323 H323 0.9500 .
Cl7 C325 1.688(4) .
Cl8 C330 1.737(2) .
C325 C326 1.3900 .
C325 C330 1.3900 .
C326 C327 1.3900 .
C326 H326 0.9500 .
C327 C328 1.3900 .
C327 H327 0.9500 .
C328 C329 1.3900 .
C328 H328 0.9500 .
C329 C330 1.3900 .
C329 H329 0.9500 .
Cl7A C331 1.718(4) .
Cl8A C336 1.761(7) .
C331 C332 1.3900 .
C331 C336 1.3900 .
C332 C333 1.3900 .
C332 H332 0.9500 .
C333 C334 1.3900 .
C333 H333 0.9500 .
C334 C335 1.3900 .
C334 H334 0.9500 .
C335 C336 1.3900 .
C335 H335 0.9500 .
Cl9 C340 0.992(11) 3_655
Cl9 C341 1.516(9) 3_655
Cl9 C337 1.657(7) .
Cl10 C339 0.844(11) 3_655
Cl10 C338 1.473(10) 3_655
Cl10 C342 1.637(8) .
Cl10 C340 2.207(13) 3_655
C337 C341 0.627(16) 3_655
C337 C340 1.119(15) 3_655
C337 C342 1.295(15) 3_655
C337 C338 1.3900 .
C337 C342 1.3900 .
C337 C339 1.843(18) 3_655
C337 C337 1.955(11) 3_655
C338 C339 1.3900 .
C338 H338 0.9500 .
C339 C340 1.3900 .
C339 H339 0.9500 .
C340 C341 1.3900 .
C340 H340 0.9500 .
C341 C342 1.3900 .
C341 C342 2.011(11) 3_655
C341 H341 0.9500 .
C342 C338 0.778(15) 3_655
C342 C339 1.119(13) 3_655
C342 C337 1.295(12) 3_655
C342 C340 1.724(16) 3_655
C342 C342 1.843(13) 3_655
C342 C341 2.011(15) 3_655
C343 C344 1.641(18) .
C343 C343 1.48(2) 3_655
C343 H34A 0.9900 .
C343 H34B 0.9900 .
C344 C345 1.337(15) .
C344 H34C 0.9900 .
C344 H34D 0.9900 .
C345 H34E 0.9800 .
C345 H34F 0.9800 .
C345 H34G 0.9800 .
