#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:51:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180359 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202822.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_7202822
loop_
_publ_author_name
'Martin, Lee'
'Day, Peter'
'Clegg, William'
'Harrington, Ross W.'
'Horton, Peter N.'
'Bingham, Ann'
'Hursthouse, Michael B.'
'McMillan, Paul'
'Firth, Steven'
_publ_section_title
;
 Multi-layered molecular charge-transfer salts containing alkali metal
 ions
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3324
_journal_paper_doi               10.1039/b702442h
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'C138 H120 Fe8 Na18 O120 S72'
_chemical_formula_weight         6867.28
_chemical_name_common            'Dr. S. G. Carling/Dr. L. Martin'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.019(10)
_cell_angle_beta                 98.764(11)
_cell_angle_gamma                92.938(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6196(18)
_cell_length_b                   17.378(2)
_cell_length_c                   26.551(4)
_cell_measurement_reflns_used    20242
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     5747.0(14)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1272
_diffrn_reflns_av_sigmaI/netI    0.1653
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            104059
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.8016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             3466
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         25387
_refine_ls_number_restraints     613
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.2117
_refine_ls_R_factor_gt           0.1026
_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)+(0.0481P)²+39.8012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.2079
_reflns_number_gt                13019
_reflns_number_total             25387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702442h.txt
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1096(7) 0.6391(5) 0.7873(3) 0.029(2) Uani 1 1 d U . .
H1A H 0.0709 0.6715 0.7606 0.034 Uiso 1 1 calc R . .
H1B H 0.1874 0.6513 0.7885 0.034 Uiso 1 1 calc R . .
C2 C 0.0855(7) 0.5551(5) 0.7722(3) 0.0236(19) Uani 1 1 d U . .
H2A H 0.0965 0.5485 0.7363 0.028 Uiso 1 1 calc R . .
H2B H 0.0090 0.5418 0.7739 0.028 Uiso 1 1 calc R . .
C3 C 0.1538(7) 0.5191(5) 0.8715(3) 0.0243(19) Uani 1 1 d U . .
C4 C 0.1171(7) 0.5864(5) 0.8860(3) 0.0241(19) Uani 1 1 d U . .
C5 C 0.1609(7) 0.5133(5) 0.9705(3) 0.025(2) Uani 1 1 d U . .
C6 C 0.1711(8) 0.4901(5) 1.0190(3) 0.029(2) Uani 1 1 d U . .
C7 C 0.1707(7) 0.4827(5) 1.1162(3) 0.026(2) Uani 1 1 d U . .
C8 C 0.2094(7) 0.4160(5) 1.1029(3) 0.0255(19) Uani 1 1 d U . .
C9 C 0.2196(8) 0.3682(6) 1.2036(3) 0.032(2) Uani 1 1 d U . .
H9A H 0.1431 0.3538 1.2048 0.039 Uiso 1 1 calc R . .
H9B H 0.2630 0.3392 1.2307 0.039 Uiso 1 1 calc R . .
C10 C 0.2389(8) 0.4519(6) 1.2150(3) 0.033(2) Uani 1 1 d U . .
H10A H 0.3139 0.4669 1.2111 0.040 Uiso 1 1 calc R . .
H10B H 0.2315 0.4607 1.2511 0.040 Uiso 1 1 calc R . .
S1 S 0.0720(2) 0.66441(14) 0.84874(8) 0.0289(6) Uani 1 1 d U . .
S2 S 0.1665(2) 0.48833(14) 0.81116(8) 0.0306(6) Uani 1 1 d U . .
S3 S 0.19566(19) 0.45622(14) 0.92160(8) 0.0268(5) Uani 1 1 d U . .
S4 S 0.1113(2) 0.60074(14) 0.95034(8) 0.0307(6) Uani 1 1 d U . .
S5 S 0.1375(2) 0.54779(14) 1.06671(8) 0.0288(6) Uani 1 1 d U . .
S6 S 0.2238(2) 0.40280(14) 1.03989(8) 0.0300(6) Uani 1 1 d U . .
S7 S 0.2517(2) 0.33883(15) 1.14244(9) 0.0339(6) Uani 1 1 d U . .
S8 S 0.1522(2) 0.51369(14) 1.17641(9) 0.0323(6) Uani 1 1 d U . .
C11 C 0.2351(7) 0.3000(5) 0.7880(3) 0.027(2) Uani 1 1 d U . .
H11A H 0.1591 0.3088 0.7904 0.032 Uiso 1 1 calc R . .
H11B H 0.2560 0.3325 0.7602 0.032 Uiso 1 1 calc R . .
C12 C 0.2441(7) 0.2166(5) 0.7744(3) 0.025(2) Uani 1 1 d U . .
H12A H 0.3209 0.2064 0.7757 0.030 Uiso 1 1 calc R . .
H12B H 0.2083 0.2074 0.7389 0.030 Uiso 1 1 calc R . .
C13 C 0.2462(7) 0.1834(5) 0.8749(3) 0.0245(19) Uani 1 1 d U . .
C14 C 0.2977(7) 0.2525(5) 0.8868(3) 0.0216(18) Uani 1 1 d U . .
C15 C 0.3102(7) 0.1797(5) 0.9718(3) 0.0236(19) Uani 1 1 d U . .
C16 C 0.3264(7) 0.1592(5) 1.0214(3) 0.027(2) Uani 1 1 d U . .
C17 C 0.3735(7) 0.1553(5) 1.1190(3) 0.0249(19) Uani 1 1 d U . .
C18 C 0.3219(7) 0.0872(5) 1.1057(3) 0.0253(19) Uani 1 1 d U . .
C19 C 0.3608(8) 0.0421(6) 1.2058(3) 0.032(2) Uani 1 1 d U . .
H19A H 0.3344 0.0102 1.2327 0.038 Uiso 1 1 calc R . .
H19B H 0.4382 0.0339 1.2072 0.038 Uiso 1 1 calc R . .
C20 C 0.3466(7) 0.1258(5) 1.2166(3) 0.026(2) Uani 1 1 d U . .
H20A H 0.3701 0.1363 1.2534 0.031 Uiso 1 1 calc R . .
H20B H 0.2694 0.1360 1.2088 0.031 Uiso 1 1 calc R . .
S11 S 0.31736(19) 0.33035(14) 0.84743(8) 0.0281(6) Uani 1 1 d U . .
S12 S 0.18610(19) 0.14938(13) 0.81532(8) 0.0264(5) Uani 1 1 d U . .
S13 S 0.24204(19) 0.11831(14) 0.92474(8) 0.0275(5) Uani 1 1 d U . .
S14 S 0.3555(2) 0.26746(14) 0.95021(8) 0.0301(6) Uani 1 1 d U . .
S15 S 0.3952(2) 0.21694(14) 1.06946(8) 0.0295(6) Uani 1 1 d U . .
S16 S 0.2794(2) 0.06951(14) 1.04139(8) 0.0296(6) Uani 1 1 d U . .
S17 S 0.2901(2) 0.01101(15) 1.14458(8) 0.0307(6) Uani 1 1 d U . .
S18 S 0.42124(19) 0.19093(15) 1.18016(8) 0.0304(6) Uani 1 1 d U . .
C21 C 0.9127(8) 0.3027(5) 0.7940(3) 0.029(2) Uani 1 1 d U . .
H21A H 0.8374 0.3149 0.7953 0.035 Uiso 1 1 calc R . .
H21B H 0.9383 0.3343 0.7668 0.035 Uiso 1 1 calc R . .
C22 C 0.9158(7) 0.2195(6) 0.7805(3) 0.030(2) Uani 1 1 d U . .
H22A H 0.9918 0.2061 0.7834 0.036 Uiso 1 1 calc R . .
H22B H 0.8828 0.2118 0.7445 0.036 Uiso 1 1 calc R . .
C23 C 0.9110(8) 0.1839(5) 0.8799(3) 0.029(2) Uani 1 1 d U . .
C24 C 0.9662(7) 0.2505(5) 0.8918(3) 0.0248(19) Uani 1 1 d U . .
C25 C 0.9725(7) 0.1756(5) 0.9762(3) 0.026(2) Uani 1 1 d U . .
C26 C 0.9866(7) 0.1522(5) 1.0252(3) 0.0217(18) Uani 1 1 d U . .
C27 C 1.0264(6) 0.1499(5) 1.1233(3) 0.0208(18) Uani 1 1 d U . .
C28 C 0.9740(7) 0.0810(5) 1.1088(3) 0.0230(19) Uani 1 1 d U . .
C29 C 1.0335(7) 0.0260(5) 1.2041(3) 0.0227(19) Uani 1 1 d U . .
H29A H 1.0192 -0.0112 1.2308 0.027 Uiso 1 1 calc R . .
H29B H 1.1066 0.0181 1.1964 0.027 Uiso 1 1 calc R . .
C30 C 1.0298(7) 0.1065(5) 1.2242(3) 0.0227(19) Uani 1 1 d U . .
H30A H 1.0754 0.1104 1.2580 0.027 Uiso 1 1 calc R . .
H30B H 0.9552 0.1147 1.2294 0.027 Uiso 1 1 calc R . .
S21 S 0.9934(2) 0.32896(14) 0.85429(8) 0.0300(6) Uani 1 1 d U . .
S22 S 0.8482(2) 0.15400(14) 0.81934(8) 0.0301(6) Uani 1 1 d U . .
S23 S 0.9039(2) 0.11661(14) 0.92776(8) 0.0279(5) Uani 1 1 d U . .
S24 S 1.0248(2) 0.26233(14) 0.95618(8) 0.0301(6) Uani 1 1 d U . .
S25 S 1.05794(19) 0.20852(14) 1.07443(8) 0.0282(6) Uani 1 1 d U . .
S26 S 0.93910(19) 0.06309(14) 1.04386(8) 0.0273(5) Uani 1 1 d U . .
S27 S 0.9381(2) 0.00633(14) 1.14763(8) 0.0293(6) Uani 1 1 d U . .
S28 S 1.07226(18) 0.18365(13) 1.18490(8) 0.0238(5) Uani 1 1 d U . .
C31 C 0.4214(7) 0.7796(5) 0.2225(3) 0.0222(19) Uani 1 1 d U . .
H31A H 0.4608 0.7857 0.2576 0.027 Uiso 1 1 calc R . .
H31B H 0.3454 0.7903 0.2233 0.027 Uiso 1 1 calc R . .
C32 C 0.4276(7) 0.6975(5) 0.2048(3) 0.026(2) Uani 1 1 d U . .
H32A H 0.4109 0.6622 0.2321 0.031 Uiso 1 1 calc R . .
H32B H 0.5020 0.6894 0.1993 0.031 Uiso 1 1 calc R . .
C33 C 0.3619(7) 0.7499(5) 0.1075(3) 0.0256(19) Uani 1 1 d U . .
C34 C 0.4170(7) 0.8185(5) 0.1210(3) 0.0239(19) Uani 1 1 d U . .
C35 C 0.3565(7) 0.8248(5) 0.0239(3) 0.0240(19) Uani 1 1 d U . .
C36 C 0.3413(7) 0.8468(5) -0.0266(3) 0.025(2) Uani 1 1 d U . .
C37 C 0.3543(7) 0.9186(5) -0.1102(3) 0.0225(19) Uani 1 1 d U . .
C38 C 0.2967(7) 0.8518(5) -0.1239(3) 0.0239(19) Uani 1 1 d U . .
C39 C 0.3112(7) 0.8881(5) -0.2243(3) 0.0243(19) Uani 1 1 d U . .
H39A H 0.3873 0.8757 -0.2225 0.029 Uiso 1 1 calc R . .
H39B H 0.2767 0.8823 -0.2602 0.029 Uiso 1 1 calc R . .
C40 C 0.3061(7) 0.9706(5) -0.2078(3) 0.025(2) Uani 1 1 d U . .
H40A H 0.2311 0.9807 -0.2042 0.030 Uiso 1 1 calc R . .
H40B H 0.3277 1.0051 -0.2345 0.030 Uiso 1 1 calc R . .
S31 S 0.4779(2) 0.84926(14) 0.18128(8) 0.0290(6) Uani 1 1 d U . .
S32 S 0.33707(19) 0.67265(14) 0.14658(8) 0.0275(5) Uani 1 1 d U . .
S33 S 0.30710(19) 0.73716(13) 0.04401(8) 0.0268(5) Uani 1 1 d U . .
S34 S 0.4274(2) 0.88307(14) 0.07173(8) 0.0280(6) Uani 1 1 d U . .
S35 S 0.39405(19) 0.93494(13) -0.04498(8) 0.0257(5) Uani 1 1 d U . .
S36 S 0.26876(19) 0.79136(13) -0.07465(8) 0.0260(5) Uani 1 1 d U . .
S37 S 0.24569(19) 0.81930(13) -0.18556(8) 0.0254(5) Uani 1 1 d U . .
S38 S 0.3915(2) 0.99313(14) -0.14835(8) 0.0277(6) Uani 1 1 d U . .
C41 C 0.5715(13) 0.4437(8) 0.2205(5) 0.020(3) Uani 0.50 1 d PDU . .
H41A H 0.6495 0.4530 0.2205 0.025 Uiso 0.50 1 calc PR . .
H41B H 0.5579 0.4503 0.2560 0.025 Uiso 0.50 1 calc PR . .
C42 C 0.5407(16) 0.3630(9) 0.2041(6) 0.019(4) Uani 0.50 1 d PDU . .
H42A H 0.4615 0.3563 0.1967 0.023 Uiso 0.50 1 calc PR . .
H42B H 0.5661 0.3278 0.2322 0.023 Uiso 0.50 1 calc PR . .
C43 C 0.5535(7) 0.4137(5) 0.1079(3) 0.0208(18) Uani 1 1 d U . .
C44 C 0.5177(7) 0.4815(5) 0.1218(3) 0.0198(18) Uani 1 1 d U . .
C45 C 0.5069(7) 0.4883(5) 0.0249(3) 0.0228(19) Uani 1 1 d U . .
S41 S 0.5052(2) 0.51165(14) 0.18345(8) 0.0293(6) Uani 1 1 d U . .
S42 S 0.5999(2) 0.33674(14) 0.14554(8) 0.0285(6) Uani 1 1 d U . .
S43 S 0.5572(2) 0.40004(14) 0.04328(8) 0.0285(6) Uani 1 1 d U . .
S44 S 0.47481(19) 0.54499(14) 0.07332(8) 0.0268(5) Uani 1 1 d U . .
C46 C 0.5090(15) 0.4123(13) 0.2152(8) 0.034(5) Uani 0.50 1 d PDU . .
H46A H 0.5078 0.4196 0.2521 0.041 Uiso 0.50 1 calc PR . .
H46B H 0.4427 0.3818 0.2010 0.041 Uiso 0.50 1 calc PR . .
C47 C 0.6022(12) 0.3670(11) 0.2090(7) 0.025(4) Uani 0.50 1 d PDU . .
H47A H 0.6027 0.3212 0.2312 0.030 Uiso 0.50 1 calc PR . .
H47B H 0.6691 0.3987 0.2202 0.030 Uiso 0.50 1 calc PR . .
C51 C 0.3982(7) 0.4974(5) 0.3436(3) 0.0211(18) Uani 1 1 d U . .
C52 C 0.3755(7) 0.5379(5) 0.3923(3) 0.0235(19) Uani 1 1 d U . .
C55 C 0.2173(7) 0.2839(5) 0.3843(3) 0.0204(18) Uani 1 1 d U . .
C56 C 0.1604(7) 0.2881(5) 0.3280(3) 0.0217(19) Uani 1 1 d U . .
C59 C 0.0380(7) 0.5497(5) 0.3327(3) 0.0212(19) Uani 1 1 d U . .
C60 C 0.0107(7) 0.5112(5) 0.3827(3) 0.023(2) Uani 1 1 d U . .
O51 O 0.3237(4) 0.4470(3) 0.3266(2) 0.0233(13) Uani 1 1 d U . .
O52 O 0.2868(4) 0.5195(3) 0.4071(2) 0.0207(13) Uani 1 1 d U . .
O53 O 0.4450(5) 0.5839(3) 0.4152(2) 0.0241(13) Uani 1 1 d U . .
O54 O 0.4803(5) 0.5128(3) 0.3265(2) 0.0256(14) Uani 1 1 d U . .
O55 O 0.2412(4) 0.3513(3) 0.4057(2) 0.0207(13) Uani 1 1 d U . .
O56 O 0.1339(5) 0.3551(3) 0.3131(2) 0.0214(13) Uani 1 1 d U . .
O57 O 0.1443(5) 0.2294(3) 0.3030(2) 0.0269(14) Uani 1 1 d U . .
O58 O 0.2353(5) 0.2219(3) 0.4033(2) 0.0239(14) Uani 1 1 d U . .
O59 O 0.1178(5) 0.5189(3) 0.3158(2) 0.0246(14) Uani 1 1 d U . .
O60 O 0.0723(4) 0.4584(3) 0.4000(2) 0.0226(13) Uani 1 1 d U . .
O61 O -0.0650(5) 0.5316(4) 0.4017(2) 0.0278(15) Uani 1 1 d U . .
O62 O -0.0139(5) 0.6017(4) 0.3143(2) 0.0321(16) Uani 1 1 d U . .
Fe1 Fe 0.19254(10) 0.44099(7) 0.36015(4) 0.0210(3) Uani 1 1 d U . .
C63 C 0.3464(7) 0.7269(5) 0.3359(3) 0.0227(19) Uani 1 1 d U . .
C64 C 0.4091(7) 0.7692(5) 0.3831(3) 0.0201(18) Uani 1 1 d U . .
C67 C 0.0510(7) 0.7411(5) 0.4007(3) 0.024(2) Uani 1 1 d U . .
C68 C -0.0046(7) 0.7761(5) 0.3504(3) 0.0190(18) Uani 1 1 d U . .
C71 C 0.2287(6) 0.9848(5) 0.3276(3) 0.0211(18) Uani 1 1 d U . .
C72 C 0.2024(7) 0.9943(5) 0.3821(3) 0.0207(18) Uani 1 1 d U . .
O63 O 0.2548(5) 0.7528(3) 0.3209(2) 0.0229(13) Uani 1 1 d U . .
O64 O 0.3578(4) 0.8217(3) 0.4011(2) 0.0204(13) Uani 1 1 d U . .
O65 O 0.4998(5) 0.7502(3) 0.4010(2) 0.0251(13) Uani 1 1 d U . .
O66 O 0.3877(5) 0.6742(4) 0.3169(2) 0.0282(14) Uani 1 1 d U . .
O67 O 0.1500(5) 0.7625(3) 0.4139(2) 0.0195(12) Uani 1 1 d U . .
O68 O 0.0580(4) 0.8243(3) 0.3304(2) 0.0212(13) Uani 1 1 d U . .
O69 O -0.0975(5) 0.7591(3) 0.3346(2) 0.0214(13) Uani 1 1 d U . .
O70 O -0.0018(4) 0.6978(3) 0.4251(2) 0.0228(14) Uani 1 1 d U . .
O71 O 0.2388(5) 0.9158(3) 0.3130(2) 0.0231(13) Uani 1 1 d U . .
O72 O 0.1914(4) 0.9294(3) 0.4055(2) 0.0215(13) Uani 1 1 d U . .
O73 O 0.1939(5) 1.0578(3) 0.3992(2) 0.0258(15) Uani 1 1 d U . .
O74 O 0.2376(5) 1.0432(4) 0.3022(2) 0.0276(15) Uani 1 1 d U . .
Fe2 Fe 0.20963(10) 0.83476(7) 0.36296(4) 0.0198(3) Uani 1 1 d U . .
C75 C 0.8907(8) 0.9989(5) 0.3377(3) 0.0225(19) Uani 1 1 d U . .
C76 C 0.8751(7) 1.0357(5) 0.3881(3) 0.0173(18) Uani 1 1 d U . .
C79 C 0.7183(7) 0.7849(6) 0.3871(3) 0.0243(18) Uani 1 1 d U . .
C80 C 0.6568(7) 0.7832(5) 0.3327(3) 0.0198(18) Uani 1 1 d U . .
C83 C 0.5087(7) 1.0056(5) 0.3843(3) 0.0204(19) Uani 1 1 d U . .
C84 C 0.5360(7) 1.0453(5) 0.3351(3) 0.0220(19) Uani 1 1 d U . .
O75 O 0.8145(5) 0.9497(3) 0.3200(2) 0.0233(13) Uani 1 1 d U . .
O76 O 0.7869(5) 1.0167(3) 0.4045(2) 0.0207(13) Uani 1 1 d U . .
O77 O 0.9439(5) 1.0839(3) 0.4094(2) 0.0237(14) Uani 1 1 d U . .
O78 O 0.9723(5) 1.0153(3) 0.3193(2) 0.0273(15) Uani 1 1 d U . .
O79 O 0.7464(4) 0.8516(3) 0.4058(2) 0.0220(13) Uani 1 1 d U . .
O80 O 0.6313(5) 0.8496(3) 0.3155(2) 0.0249(13) Uani 1 1 d U . .
O81 O 0.6370(5) 0.7220(4) 0.3090(2) 0.0285(14) Uani 1 1 d U . .
O82 O 0.7369(5) 0.7229(3) 0.4092(2) 0.0262(13) Uani 1 1 d U . .
O83 O 0.5746(4) 0.9541(3) 0.4010(2) 0.0225(13) Uani 1 1 d U . .
O84 O 0.6117(5) 1.0150(3) 0.3161(2) 0.0248(14) Uani 1 1 d U . .
O85 O 0.4870(5) 1.1003(4) 0.3183(2) 0.0287(15) Uani 1 1 d U . .
O86 O 0.4345(5) 1.0268(3) 0.4042(2) 0.0233(14) Uani 1 1 d U . .
Fe3 Fe 0.69210(10) 0.93835(7) 0.35869(4) 0.0192(3) Uani 1 1 d U . .
C87 C 0.4513(7) 0.7588(5) 0.6068(3) 0.0174(18) Uani 1 1 d U . .
C88 C 0.5039(7) 0.7268(5) 0.6594(3) 0.0180(18) Uani 1 1 d U . .
C91 C 0.2648(7) 0.5130(6) 0.6738(3) 0.024(2) Uani 1 1 d U . .
C92 C 0.2968(6) 0.5094(5) 0.6205(3) 0.0196(18) Uani 1 1 d U . .
C95 C 0.0885(7) 0.7287(5) 0.6232(3) 0.0200(18) Uani 1 1 d U . .
C96 C 0.1448(7) 0.7685(5) 0.6742(3) 0.0209(18) Uani 1 1 d U . .
O87 O 0.3516(4) 0.7390(3) 0.5948(2) 0.0200(13) Uani 1 1 d U . .
O88 O 0.4403(4) 0.6809(3) 0.6799(2) 0.0218(13) Uani 1 1 d U . .
O89 O 0.5976(5) 0.7431(4) 0.6754(2) 0.0273(15) Uani 1 1 d U . .
O90 O 0.5058(4) 0.7993(3) 0.5818(2) 0.0210(13) Uani 1 1 d U . .
O91 O 0.2553(5) 0.5821(3) 0.6897(2) 0.0223(13) Uani 1 1 d U . .
O92 O 0.3131(5) 0.5750(3) 0.6001(2) 0.0221(13) Uani 1 1 d U . .
O93 O 0.3036(5) 0.4461(3) 0.6006(2) 0.0233(14) Uani 1 1 d U . .
O94 O 0.2523(5) 0.4547(3) 0.6981(2) 0.0334(16) Uani 1 1 d U . .
O95 O 0.1444(4) 0.6798(3) 0.6046(2) 0.0187(12) Uani 1 1 d U . .
O96 O 0.2398(4) 0.7431(3) 0.6895(2) 0.0219(13) Uani 1 1 d U . .
O97 O 0.1002(5) 0.8175(4) 0.6947(2) 0.0289(15) Uani 1 1 d U . .
O98 O -0.0002(5) 0.7493(3) 0.6044(2) 0.0214(13) Uani 1 1 d U . .
Fe4 Fe 0.29107(10) 0.66697(7) 0.64496(4) 0.0195(3) Uani 1 1 d U . .
Na1 Na 0.0608(3) 0.13729(19) 0.35335(12) 0.0237(8) Uani 1 1 d U . .
Na2 Na 0.3392(3) 0.1395(2) 0.35983(13) 0.0256(8) Uani 1 1 d U . .
Na3 Na 0.5597(3) 0.63397(19) 0.35825(12) 0.0234(8) Uani 1 1 d U . .
Na4 Na 0.8401(3) 0.63932(19) 0.36162(13) 0.0249(8) Uani 1 1 d U . .
Na5 Na 0.2625(3) 0.5445(2) 0.50111(13) 0.0274(8) Uani 1 1 d U . .
Na6 Na 0.7419(3) 0.6564(2) 0.49225(14) 0.0284(8) Uani 1 1 d U . .
Na7 Na 0.2499(3) 0.7503(2) 0.50396(13) 0.0254(7) Uani 1 1 d U . .
Na8 Na 0.7615(3) 0.8472(2) 0.51408(13) 0.0282(8) Uani 1 1 d U . .
Na9 Na 0.2385(3) 0.9540(2) 0.50268(13) 0.0252(8) Uani 1 1 d U . .
O101 O 0.8893(5) 0.9529(3) 0.5078(2) 0.0242(14) Uani 1 1 d U . .
H10C H 0.9345 0.9597 0.5349 0.029 Uiso 1 1 calc R . .
H10D H 0.9216 0.9490 0.4822 0.029 Uiso 1 1 calc R . .
O102 O 0.6357(4) 0.9421(3) 0.5041(2) 0.0223(13) Uani 1 1 d U . .
H10E H 0.6039 0.9462 0.5300 0.027 Uiso 1 1 calc R . .
H10F H 0.5899 0.9355 0.4773 0.027 Uiso 1 1 calc R . .
O103 O 0.1340(4) 0.4416(3) 0.5041(2) 0.0255(14) Uani 1 1 d U . .
H10G H 0.0871 0.4385 0.4775 0.031 Uiso 1 1 calc R . .
H10H H 0.1037 0.4432 0.5305 0.031 Uiso 1 1 calc R . .
O104 O 0.1326(4) 0.6346(3) 0.5045(2) 0.0247(13) Uani 1 1 d U . .
H10I H 0.1045 0.6309 0.5316 0.030 Uiso 1 1 calc R . .
H10J H 0.0837 0.6317 0.4786 0.030 Uiso 1 1 calc R . .
O105 O 0.6126(5) 0.5506(3) 0.4946(2) 0.0209(13) Uani 1 1 d U . .
H10K H 0.5815 0.5517 0.5208 0.025 Uiso 1 1 calc R . .
H10L H 0.5663 0.5471 0.4677 0.025 Uiso 1 1 calc R . .
O106 O 0.3747(4) 0.6603(3) 0.4919(2) 0.0236(13) Uani 1 1 d U . .
H10M H 0.4300 0.6638 0.5146 0.028 Uiso 1 1 calc R . .
H10N H 0.3934 0.6634 0.4625 0.028 Uiso 1 1 calc R . .
O107 O 0.6179(5) 0.7519(3) 0.4973(2) 0.0258(13) Uani 1 1 d U . .
H10O H 0.5821 0.7455 0.5217 0.031 Uiso 1 1 calc R . .
H10P H 0.5765 0.7586 0.4694 0.031 Uiso 1 1 calc R . .
O108 O 0.8864(5) 0.7516(3) 0.5081(2) 0.0247(13) Uani 1 1 d U . .
H10Q H 0.9287 0.7448 0.5357 0.030 Uiso 1 1 calc R . .
H10R H 0.9212 0.7579 0.4833 0.030 Uiso 1 1 calc R . .
O109 O 0.1252(4) 0.8410(3) 0.5124(2) 0.0223(13) Uani 1 1 d U . .
H10S H 0.1047 0.8393 0.5414 0.027 Uiso 1 1 calc R . .
H10T H 0.0711 0.8368 0.4890 0.027 Uiso 1 1 calc R . .
O110 O 0.3696(5) 0.8640(3) 0.5023(2) 0.0239(13) Uani 1 1 d U . .
H11C H 0.4176 0.8678 0.5285 0.029 Uiso 1 1 calc R . .
H11D H 0.3987 0.8663 0.4755 0.029 Uiso 1 1 calc R . .
O111 O 0.4772(5) 0.3903(3) 0.4261(2) 0.0267(15) Uani 1 1 d D . .
H111 H 0.5107 0.4077 0.4027 0.040 Uiso 1 1 d RD . .
H112 H 0.4136 0.3770 0.4121 0.040 Uiso 1 1 d RD . .
O121 O 0.9746(5) 0.8902(3) 0.4290(2) 0.0280(15) Uani 1 1 d D . .
H121 H 1.0182 0.9166 0.4137 0.042 Uiso 1 1 d RD . .
H122 H 0.9256 0.8704 0.4067 0.042 Uiso 1 1 d RD . .
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'
S S 0.1246 0.1234 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 114.2(6) . . ?
C2 C1 H1A 108.7 . . ?
S1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 S2 114.5(6) . . ?
C1 C2 H2A 108.6 . . ?
S2 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
S2 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 S2 128.7(7) . . ?
C4 C3 S3 114.9(7) . . ?
S2 C3 S3 116.4(5) . . ?
C3 C4 S4 118.3(7) . . ?
C3 C4 S1 129.2(7) . . ?
S4 C4 S1 112.5(5) . . ?
C6 C5 S4 123.4(7) . . ?
C6 C5 S3 122.5(7) . . ?
S4 C5 S3 114.2(5) . . ?
C5 C6 S5 121.7(7) . . ?
C5 C6 S6 123.6(7) . . ?
S5 C6 S6 114.6(5) . . ?
C8 C7 S8 128.6(7) . . ?
C8 C7 S5 115.9(7) . . ?
S8 C7 S5 115.5(5) . . ?
C7 C8 S6 118.1(7) . . ?
C7 C8 S7 128.1(7) . . ?
S6 C8 S7 113.8(5) . . ?
C10 C9 S7 114.5(6) . . ?
C10 C9 H9A 108.6 . . ?
S7 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
S7 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 S8 115.6(7) . . ?
C9 C10 H10A 108.4 . . ?
S8 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
S8 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C4 S1 C1 101.5(4) . . ?
C3 S2 C2 101.4(4) . . ?
C5 S3 C3 96.4(4) . . ?
C5 S4 C4 96.1(4) . . ?
C6 S5 C7 95.9(4) . . ?
C8 S6 C6 95.4(4) . . ?
C8 S7 C9 102.6(4) . . ?
C7 S8 C10 99.8(4) . . ?
C12 C11 S11 114.0(6) . . ?
C12 C11 H11A 108.8 . . ?
S11 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
S11 C11 H11B 108.8 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 S12 114.2(6) . . ?
C11 C12 H12A 108.7 . . ?
S12 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
S12 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 S12 128.0(7) . . ?
C14 C13 S13 116.8(7) . . ?
S12 C13 S13 115.2(5) . . ?
C13 C14 S11 129.3(7) . . ?
C13 C14 S14 116.8(6) . . ?
S11 C14 S14 113.9(5) . . ?
C16 C15 S14 123.3(7) . . ?
C16 C15 S13 121.8(7) . . ?
S14 C15 S13 115.0(5) . . ?
C15 C16 S15 123.7(7) . . ?
C15 C16 S16 121.6(7) . . ?
S15 C16 S16 114.7(5) . . ?
C18 C17 S15 116.6(6) . . ?
C18 C17 S18 128.2(7) . . ?
S15 C17 S18 115.2(6) . . ?
C17 C18 S16 117.5(6) . . ?
C17 C18 S17 129.0(7) . . ?
S16 C18 S17 113.5(5) . . ?
C20 C19 S17 112.4(6) . . ?
C20 C19 H19A 109.1 . . ?
S17 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
S17 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 S18 113.2(6) . . ?
C19 C20 H20A 108.9 . . ?
S18 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
S18 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C14 S11 C11 101.9(4) . . ?
C13 S12 C12 100.9(4) . . ?
C15 S13 C13 95.5(4) . . ?
C15 S14 C14 95.8(4) . . ?
C16 S15 C17 95.8(4) . . ?
C18 S16 C16 95.1(4) . . ?
C18 S17 C19 101.7(4) . . ?
C17 S18 C20 99.3(4) . . ?
C22 C21 S21 113.4(6) . . ?
C22 C21 H21A 108.9 . . ?
S21 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
S21 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 S22 114.8(6) . . ?
C21 C22 H22A 108.6 . . ?
S22 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
S22 C22 H22B 108.6 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 S23 118.3(7) . . ?
C24 C23 S22 126.6(7) . . ?
S23 C23 S22 115.1(5) . . ?
C23 C24 S21 131.0(7) . . ?
C23 C24 S24 115.9(7) . . ?
S21 C24 S24 113.1(5) . . ?
C26 C25 S24 123.9(7) . . ?
C26 C25 S23 121.1(7) . . ?
S24 C25 S23 114.9(5) . . ?
C25 C26 S26 123.0(7) . . ?
C25 C26 S25 122.4(7) . . ?
S26 C26 S25 114.5(5) . . ?
C28 C27 S25 115.9(6) . . ?
C28 C27 S28 128.0(7) . . ?
S25 C27 S28 116.0(5) . . ?
C27 C28 S26 117.3(6) . . ?
C27 C28 S27 128.0(7) . . ?
S26 C28 S27 114.7(5) . . ?
C30 C29 S27 112.8(6) . . ?
C30 C29 H29A 109.0 . . ?
S27 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
S27 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 S28 116.4(6) . . ?
C29 C30 H30A 108.2 . . ?
S28 C30 H30A 108.2 . . ?
C29 C30 H30B 108.2 . . ?
S28 C30 H30B 108.2 . . ?
H30A C30 H30B 107.3 . . ?
C24 S21 C21 101.6(4) . . ?
C23 S22 C22 99.9(4) . . ?
C23 S23 C25 95.1(4) . . ?
C25 S24 C24 95.5(4) . . ?
C27 S25 C26 95.9(4) . . ?
C26 S26 C28 95.4(4) . . ?
C28 S27 C29 100.3(4) . . ?
C27 S28 C30 103.0(4) . . ?
C32 C31 S31 112.3(6) . . ?
C32 C31 H31A 109.1 . . ?
S31 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
S31 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 S32 113.9(6) . . ?
C31 C32 H32A 108.8 . . ?
S32 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
S32 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 S33 117.2(6) . . ?
C34 C33 S32 128.2(7) . . ?
S33 C33 S32 114.6(5) . . ?
C33 C34 S31 128.1(7) . . ?
C33 C34 S34 116.0(6) . . ?
S31 C34 S34 115.9(5) . . ?
C36 C35 S33 122.7(7) . . ?
C36 C35 S34 122.2(7) . . ?
S33 C35 S34 115.1(5) . . ?
C35 C36 S36 123.3(7) . . ?
C35 C36 S35 121.0(7) . . ?
S36 C36 S35 115.7(5) . . ?
C38 C37 S38 129.2(7) . . ?
C38 C37 S35 116.7(6) . . ?
S38 C37 S35 114.1(5) . . ?
C37 C38 S36 116.7(6) . . ?
C37 C38 S37 127.5(7) . . ?
S36 C38 S37 115.8(5) . . ?
C40 C39 S37 113.3(6) . . ?
C40 C39 H39A 108.9 . . ?
S37 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
S37 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 S38 112.7(6) . . ?
C39 C40 H40A 109.0 . . ?
S38 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
S38 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C34 S31 C31 102.2(4) . . ?
C33 S32 C32 101.8(4) . . ?
C33 S33 C35 95.7(4) . . ?
C35 S34 C34 95.9(4) . . ?
C36 S35 C37 95.0(4) . . ?
C36 S36 C38 95.5(4) . . ?
C38 S37 C39 101.7(4) . . ?
C37 S38 C40 101.3(4) . . ?
C42 C41 S41 114.6(10) . . ?
C42 C41 H41A 108.6 . . ?
S41 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
S41 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 S42 111.5(13) . . ?
C41 C42 H42A 109.3 . . ?
S42 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
S42 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 S43 116.9(6) . . ?
C44 C43 S42 129.5(6) . . ?
S43 C43 S42 113.6(5) . . ?
C43 C44 S44 117.0(6) . . ?
C43 C44 S41 127.3(6) . . ?
S44 C44 S41 115.6(5) . . ?
C45 C45 S44 122.1(9) 2_665 . ?
C45 C45 S43 122.2(9) 2_665 . ?
S44 C45 S43 115.7(4) . . ?
C41 S41 C44 102.4(6) . . ?
C44 S41 C46 97.8(7) . . ?
C43 S42 C47 105.7(6) . . ?
C43 S42 C42 97.3(6) . . ?
C45 S43 C43 95.1(4) . . ?
C45 S44 C44 95.2(4) . . ?
C47 C46 S41 115.8(13) . . ?
C47 C46 H46A 108.3 . . ?
S41 C46 H46A 108.3 . . ?
C47 C46 H46B 108.3 . . ?
S41 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C46 C47 S42 112.3(14) . . ?
C46 C47 H47A 109.2 . . ?
S42 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
S42 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
O54 C51 O51 127.3(8) . . ?
O54 C51 C52 120.6(8) . . ?
O51 C51 C52 112.0(7) . . ?
O53 C52 O52 124.3(8) . . ?
O53 C52 C51 119.0(8) . . ?
O52 C52 C51 116.6(8) . . ?
O58 C55 O55 127.0(8) . . ?
O58 C55 C56 119.5(8) . . ?
O55 C55 C56 113.5(7) . . ?
O57 C56 O56 126.3(8) . . ?
O57 C56 C55 118.7(8) . . ?
O56 C56 C55 115.0(7) . . ?
O62 C59 O59 127.6(8) . . ?
O62 C59 C60 119.6(8) . . ?
O59 C59 C60 112.8(7) . . ?
O61 C60 O60 125.1(8) . . ?
O61 C60 C59 120.2(8) . . ?
O60 C60 C59 114.8(8) . . ?
C51 O51 Fe1 117.6(5) . . ?
C52 O52 Fe1 113.5(5) . . ?
C52 O52 Na5 120.0(5) . . ?
Fe1 O52 Na5 123.5(3) . . ?
C52 O53 Na3 110.1(5) . . ?
C51 O54 Na3 110.9(6) . . ?
C55 O55 Fe1 113.8(5) . . ?
C55 O55 Na6 111.7(5) . 2_666 ?
Fe1 O55 Na6 127.7(3) . 2_666 ?
C56 O56 Fe1 115.4(5) . . ?
C56 O57 Na1 106.7(5) . . ?
C55 O58 Na2 116.4(5) . . ?
C55 O58 Na8 141.1(6) . 2_666 ?
Na2 O58 Na8 100.7(2) . 2_666 ?
C55 O58 Na1 99.1(5) . . ?
Na2 O58 Na1 85.1(2) . . ?
Na8 O58 Na1 95.2(2) 2_666 . ?
C59 O59 Fe1 115.9(5) . . ?
C60 O60 Fe1 114.8(5) . . ?
C60 O61 Na4 116.6(6) . 1_455 ?
C59 O62 Na4 115.1(6) . 1_455 ?
O59 Fe1 O56 92.7(2) . . ?
O59 Fe1 O51 94.5(2) . . ?
O56 Fe1 O51 88.9(2) . . ?
O59 Fe1 O60 81.4(2) . . ?
O56 Fe1 O60 103.4(2) . . ?
O51 Fe1 O60 167.2(2) . . ?
O59 Fe1 O55 169.1(2) . . ?
O56 Fe1 O55 81.4(2) . . ?
O51 Fe1 O55 94.5(2) . . ?
O60 Fe1 O55 91.0(2) . . ?
O59 Fe1 O52 95.2(2) . . ?
O56 Fe1 O52 166.6(2) . . ?
O51 Fe1 O52 79.8(2) . . ?
O60 Fe1 O52 88.5(2) . . ?
O55 Fe1 O52 92.3(2) . . ?
O66 C63 O63 127.1(8) . . ?
O66 C63 C64 119.0(8) . . ?
O63 C63 C64 113.9(8) . . ?
O65 C64 O64 125.5(8) . . ?
O65 C64 C63 120.2(8) . . ?
O64 C64 C63 114.3(8) . . ?
O70 C67 O67 125.5(8) . . ?
O70 C67 C68 119.1(8) . . ?
O67 C67 C68 115.3(7) . . ?
O69 C68 O68 126.8(8) . . ?
O69 C68 C67 120.4(8) . . ?
O68 C68 C67 112.8(7) . . ?
O74 C71 O71 125.8(8) . . ?
O74 C71 C72 118.0(8) . . ?
O71 C71 C72 116.2(8) . . ?
O73 C72 O72 126.1(8) . . ?
O73 C72 C71 120.3(8) . . ?
O72 C72 C71 113.6(8) . . ?
C63 O63 Fe2 116.4(5) . . ?
C64 O64 Fe2 114.4(5) . . ?
C64 O65 Na3 114.0(6) . . ?
C63 O66 Na3 118.7(6) . . ?
C67 O67 Fe2 113.8(5) . . ?
C67 O67 Na7 123.5(5) . . ?
Fe2 O67 Na7 120.5(3) . . ?
C68 O68 Fe2 117.2(5) . . ?
C68 O69 Na4 114.7(5) . 1_455 ?
C67 O70 Na4 106.9(5) . 1_455 ?
C71 O71 Fe2 114.7(5) . . ?
C72 O72 Fe2 114.1(5) . . ?
C72 O72 Na9 108.6(5) . . ?
Fe2 O72 Na9 130.4(3) . . ?
C72 O73 Na1 117.6(6) . 1_565 ?
C72 O73 Na2 102.0(5) . 1_565 ?
Na1 O73 Na2 88.0(2) 1_565 1_565 ?
C72 O73 Na8 145.2(6) . 2_676 ?
Na1 O73 Na8 95.7(2) 1_565 2_676 ?
Na2 O73 Na8 88.3(2) 1_565 2_676 ?
C71 O74 Na2 106.2(5) . 1_565 ?
O63 Fe2 O68 93.7(2) . . ?
O63 Fe2 O71 92.2(2) . . ?
O68 Fe2 O71 90.1(2) . . ?
O63 Fe2 O64 80.8(2) . . ?
O68 Fe2 O64 167.4(2) . . ?
O71 Fe2 O64 101.3(2) . . ?
O63 Fe2 O72 168.9(2) . . ?
O68 Fe2 O72 95.3(2) . . ?
O71 Fe2 O72 81.4(2) . . ?
O64 Fe2 O72 91.5(2) . . ?
O63 Fe2 O67 95.9(2) . . ?
O68 Fe2 O67 80.5(2) . . ?
O71 Fe2 O67 168.0(2) . . ?
O64 Fe2 O67 88.7(2) . . ?
O72 Fe2 O67 92.0(2) . . ?
O78 C75 O75 126.7(8) . . ?
O78 C75 C76 119.8(8) . . ?
O75 C75 C76 113.5(7) . . ?
O77 C76 O76 124.1(8) . . ?
O77 C76 C75 119.7(8) . . ?
O76 C76 C75 116.2(7) . . ?
O82 C79 O79 125.4(8) . . ?
O82 C79 C80 118.9(8) . . ?
O79 C79 C80 115.7(8) . . ?
O81 C80 O80 125.2(8) . . ?
O81 C80 C79 120.7(8) . . ?
O80 C80 C79 114.0(8) . . ?
O86 C83 O83 126.8(8) . . ?
O86 C83 C84 120.1(8) . . ?
O83 C83 C84 113.0(7) . . ?
O85 C84 O84 126.1(8) . . ?
O85 C84 C83 119.6(8) . . ?
O84 C84 C83 114.2(8) . . ?
C75 O75 Fe3 116.4(5) . . ?
C76 O76 Fe3 113.1(5) . . ?
C76 O76 Na9 121.3(5) . 2_676 ?
Fe3 O76 Na9 123.5(3) . 2_676 ?
C76 O77 Na1 113.2(5) . 1_665 ?
C75 O78 Na1 112.0(6) . 1_665 ?
C79 O79 Fe3 113.0(5) . . ?
C79 O79 Na8 109.8(5) . . ?
Fe3 O79 Na8 127.4(3) . . ?
C80 O80 Fe3 115.8(5) . . ?
C80 O81 Na3 109.2(5) . . ?
C79 O82 Na4 112.0(5) . . ?
C79 O82 Na6 143.7(6) . . ?
Na4 O82 Na6 102.9(2) . . ?
C79 O82 Na3 98.0(5) . . ?
Na4 O82 Na3 83.3(2) . . ?
Na6 O82 Na3 95.7(2) . . ?
C83 O83 Fe3 115.1(5) . . ?
C84 O84 Fe3 116.0(5) . . ?
C84 O85 Na2 118.4(6) . 1_565 ?
C83 O86 Na2 114.2(5) . 1_565 ?
O84 Fe3 O80 94.7(3) . . ?
O84 Fe3 O75 91.9(2) . . ?
O80 Fe3 O75 90.5(2) . . ?
O84 Fe3 O83 80.9(2) . . ?
O80 Fe3 O83 101.7(2) . . ?
O75 Fe3 O83 166.3(2) . . ?
O84 Fe3 O76 95.6(2) . . ?
O80 Fe3 O76 166.7(2) . . ?
O75 Fe3 O76 80.8(2) . . ?
O83 Fe3 O76 88.3(2) . . ?
O84 Fe3 O79 168.7(2) . . ?
O80 Fe3 O79 81.1(2) . . ?
O75 Fe3 O79 98.6(2) . . ?
O83 Fe3 O79 89.8(2) . . ?
O76 Fe3 O79 90.3(2) . . ?
O90 C87 O87 126.4(7) . . ?
O90 C87 C88 119.6(7) . . ?
O87 C87 C88 114.1(7) . . ?
O89 C88 O88 126.6(7) . . ?
O89 C88 C87 120.1(7) . . ?
O88 C88 C87 113.2(7) . . ?
O94 C91 O91 125.0(8) . . ?
O94 C91 C92 121.2(9) . . ?
O91 C91 C92 113.7(8) . . ?
O93 C92 O92 125.6(8) . . ?
O93 C92 C91 119.3(8) . . ?
O92 C92 C91 115.0(8) . . ?
O98 C95 O95 126.9(8) . . ?
O98 C95 C96 118.3(8) . . ?
O95 C95 C96 114.8(7) . . ?
O97 C96 O96 127.2(8) . . ?
O97 C96 C95 120.5(8) . . ?
O96 C96 C95 112.3(8) . . ?
C87 O87 Fe4 114.7(5) . . ?
C87 O87 Na7 123.0(5) . . ?
Fe4 O87 Na7 119.5(3) . . ?
C88 O88 Fe4 117.2(5) . . ?
C88 O89 Na2 112.3(5) . 2_666 ?
C87 O90 Na2 108.9(5) . 2_666 ?
C91 O91 Fe4 116.8(5) . . ?
C92 O92 Fe4 113.8(5) . . ?
C92 O92 Na5 102.9(5) . . ?
Fe4 O92 Na5 133.6(3) . . ?
C92 O93 Na3 116.6(5) . 2_666 ?
C92 O93 Na4 102.5(5) . 2_666 ?
Na3 O93 Na4 89.3(2) 2_666 2_666 ?
C92 O93 Na6 148.9(5) . 2_666 ?
Na3 O93 Na6 92.7(2) 2_666 2_666 ?
Na4 O93 Na6 87.0(2) 2_666 2_666 ?
C91 O94 Na4 106.3(5) . 2_666 ?
C95 O95 Fe4 114.8(5) . . ?
C96 O96 Fe4 116.5(5) . . ?
C96 O97 Na1 116.3(5) . 2_566 ?
C95 O98 Na1 114.6(5) . 2_566 ?
O91 Fe4 O88 93.5(2) . . ?
O91 Fe4 O96 91.1(2) . . ?
O88 Fe4 O96 92.5(2) . . ?
O91 Fe4 O95 99.3(2) . . ?
O88 Fe4 O95 166.0(2) . . ?
O96 Fe4 O95 81.5(2) . . ?
O91 Fe4 O87 167.7(2) . . ?
O88 Fe4 O87 80.7(2) . . ?
O96 Fe4 O87 100.0(2) . . ?
O95 Fe4 O87 87.8(2) . . ?
O91 Fe4 O92 80.4(2) . . ?
O88 Fe4 O92 97.3(2) . . ?
O96 Fe4 O92 167.4(2) . . ?
O95 Fe4 O92 90.6(2) . . ?
O87 Fe4 O92 89.5(2) . . ?
O57 Na1 O97 82.6(2) . 2_566 ?
O57 Na1 O77 159.9(3) . 1_445 ?
O97 Na1 O77 85.0(2) 2_566 1_445 ?
O57 Na1 O73 110.1(2) . 1_545 ?
O97 Na1 O73 163.9(3) 2_566 1_545 ?
O77 Na1 O73 85.2(2) 1_445 1_545 ?
O57 Na1 O78 123.6(2) . 1_445 ?
O97 Na1 O78 79.4(2) 2_566 1_445 ?
O77 Na1 O78 69.0(2) 1_445 1_445 ?
O73 Na1 O78 85.2(2) 1_545 1_445 ?
O57 Na1 O98 85.4(2) . 2_566 ?
O97 Na1 O98 69.2(2) 2_566 2_566 ?
O77 Na1 O98 75.4(2) 1_445 2_566 ?
O73 Na1 O98 120.2(2) 1_545 2_566 ?
O78 Na1 O98 134.0(2) 1_445 2_566 ?
O57 Na1 O58 64.0(2) . . ?
O97 Na1 O58 128.6(2) 2_566 . ?
O77 Na1 O58 113.4(2) 1_445 . ?
O73 Na1 O58 67.3(2) 1_545 . ?
O78 Na1 O58 151.6(2) 1_445 . ?
O98 Na1 O58 70.1(2) 2_566 . ?
O89 Na2 O58 84.6(2) 2_666 . ?
O89 Na2 O85 76.5(2) 2_666 1_545 ?
O58 Na2 O85 158.4(3) . 1_545 ?
O89 Na2 O74 118.6(2) 2_666 1_545 ?
O58 Na2 O74 116.1(2) . 1_545 ?
O85 Na2 O74 82.5(2) 1_545 1_545 ?
O89 Na2 O90 69.2(2) 2_666 2_666 ?
O58 Na2 O90 83.9(2) . 2_666 ?
O85 Na2 O90 79.9(2) 1_545 2_666 ?
O74 Na2 O90 158.3(3) 1_545 2_666 ?
O89 Na2 O86 133.0(2) 2_666 1_545 ?
O58 Na2 O86 121.8(2) . 1_545 ?
O85 Na2 O86 67.5(2) 1_545 1_545 ?
O74 Na2 O86 86.1(2) 1_545 1_545 ?
O90 Na2 O86 75.5(2) 2_666 1_545 ?
O89 Na2 O73 151.4(2) 2_666 1_545 ?
O58 Na2 O73 69.9(2) . 1_545 ?
O85 Na2 O73 130.8(2) 1_545 1_545 ?
O74 Na2 O73 65.3(2) 1_545 1_545 ?
O90 Na2 O73 118.6(2) 2_666 1_545 ?
O86 Na2 O73 73.8(2) 1_545 1_545 ?
O81 Na3 O54 123.2(3) . . ?
O81 Na3 O53 158.6(3) . . ?
O54 Na3 O53 71.0(2) . . ?
O81 Na3 O93 108.7(2) . 2_666 ?
O54 Na3 O93 82.1(2) . 2_666 ?
O53 Na3 O93 88.2(2) . 2_666 ?
O81 Na3 O66 87.4(2) . . ?
O54 Na3 O66 80.2(2) . . ?
O53 Na3 O66 79.1(2) . . ?
O93 Na3 O66 160.8(3) 2_666 . ?
O81 Na3 O65 85.0(2) . . ?
O54 Na3 O65 136.5(2) . . ?
O53 Na3 O65 74.6(2) . . ?
O93 Na3 O65 122.8(2) 2_666 . ?
O66 Na3 O65 67.7(2) . . ?
O81 Na3 O82 64.6(2) . . ?
O54 Na3 O82 150.1(2) . . ?
O53 Na3 O82 112.2(2) . . ?
O93 Na3 O82 68.6(2) 2_666 . ?
O66 Na3 O82 129.6(2) . . ?
O65 Na3 O82 68.9(2) . . ?
O69 Na4 O94 121.4(2) 1_655 2_666 ?
O69 Na4 O61 131.5(2) 1_655 1_655 ?
O94 Na4 O61 85.7(2) 2_666 1_655 ?
O69 Na4 O82 81.2(2) 1_655 . ?
O94 Na4 O82 120.0(3) 2_666 . ?
O61 Na4 O82 121.9(2) 1_655 . ?
O69 Na4 O62 78.4(2) 1_655 1_655 ?
O94 Na4 O62 78.0(2) 2_666 1_655 ?
O61 Na4 O62 68.3(2) 1_655 1_655 ?
O82 Na4 O62 158.2(3) . 1_655 ?
O69 Na4 O70 68.2(2) 1_655 1_655 ?
O94 Na4 O70 155.9(3) 2_666 1_655 ?
O61 Na4 O70 73.5(2) 1_655 1_655 ?
O82 Na4 O70 82.1(2) . 1_655 ?
O62 Na4 O70 83.1(2) 1_655 1_655 ?
O69 Na4 O93 150.5(3) 1_655 2_666 ?
O94 Na4 O93 66.9(2) 2_666 2_666 ?
O61 Na4 O93 74.4(2) 1_655 2_666 ?
O82 Na4 O93 71.3(2) . 2_666 ?
O62 Na4 O93 130.0(2) 1_655 2_666 ?
O70 Na4 O93 116.9(2) 1_655 2_666 ?
O69 Na4 C91 144.2(2) 1_655 2_666 ?
O94 Na4 C91 23.0(2) 2_666 2_666 ?
O61 Na4 C91 67.4(2) 1_655 2_666 ?
O82 Na4 C91 116.7(3) . 2_666 ?
O62 Na4 C91 84.7(3) 1_655 2_666 ?
O70 Na4 C91 140.8(2) 1_655 2_666 ?
O93 Na4 C91 50.1(2) 2_666 2_666 ?
O105 Na5 O104 174.1(2) 2_666 . ?
O105 Na5 O103 85.6(2) 2_666 . ?
O104 Na5 O103 91.2(2) . . ?
O105 Na5 O106 101.5(2) 2_666 . ?
O104 Na5 O106 82.1(2) . . ?
O103 Na5 O106 172.1(2) . . ?
O105 Na5 O52 75.0(2) 2_666 . ?
O104 Na5 O52 110.2(2) . . ?
O103 Na5 O52 95.1(2) . . ?
O106 Na5 O52 83.5(2) . . ?
O105 Na5 O92 91.8(2) 2_666 . ?
O104 Na5 O92 83.9(2) . . ?
O103 Na5 O92 99.4(2) . . ?
O106 Na5 O92 84.0(2) . . ?
O52 Na5 O92 159.6(2) . . ?
O107 Na6 O103 174.3(3) . 2_666 ?
O107 Na6 O108 90.2(2) . . ?
O103 Na6 O108 90.2(2) 2_666 . ?
O107 Na6 O105 94.6(2) . . ?
O103 Na6 O105 83.9(2) 2_666 . ?
O108 Na6 O105 167.3(2) . . ?
O107 Na6 O82 77.2(2) . . ?
O103 Na6 O82 108.4(2) 2_666 . ?
O108 Na6 O82 76.5(2) . . ?
O105 Na6 O82 116.0(2) . . ?
O107 Na6 O55 86.2(2) . 2_666 ?
O103 Na6 O55 88.2(2) 2_666 2_666 ?
O108 Na6 O55 85.2(2) . 2_666 ?
O105 Na6 O55 83.4(2) . 2_666 ?
O82 Na6 O55 155.1(2) . 2_666 ?
O107 Na6 O93 115.5(2) . 2_666 ?
O103 Na6 O93 68.7(2) 2_666 2_666 ?
O108 Na6 O93 124.7(2) . 2_666 ?
O105 Na6 O93 63.26(18) . 2_666 ?
O82 Na6 O93 64.42(19) . 2_666 ?
O55 Na6 O93 140.4(2) 2_666 2_666 ?
O109 Na7 O106 177.6(3) . . ?
O109 Na7 O110 82.8(2) . . ?
O106 Na7 O110 96.6(2) . . ?
O109 Na7 O104 98.4(2) . . ?
O106 Na7 O104 82.2(2) . . ?
O110 Na7 O104 178.6(3) . . ?
O109 Na7 O67 76.5(2) . . ?
O106 Na7 O67 101.3(2) . . ?
O110 Na7 O67 96.7(2) . . ?
O104 Na7 O67 83.0(2) . . ?
O109 Na7 O87 103.4(2) . . ?
O106 Na7 O87 78.8(2) . . ?
O110 Na7 O87 82.8(2) . . ?
O104 Na7 O87 97.5(2) . . ?
O67 Na7 O87 179.5(3) . . ?
O102 Na8 O108 169.8(3) . . ?
O102 Na8 O107 88.9(2) . . ?
O108 Na8 O107 89.9(2) . . ?
O102 Na8 O101 84.4(2) . . ?
O108 Na8 O101 94.2(2) . . ?
O107 Na8 O101 164.5(2) . . ?
O102 Na8 O58 112.1(2) . 2_666 ?
O108 Na8 O58 77.5(2) . 2_666 ?
O107 Na8 O58 76.0(2) . 2_666 ?
O101 Na8 O58 119.4(2) . 2_666 ?
O102 Na8 O73 73.2(2) . 2_676 ?
O108 Na8 O73 115.4(2) . 2_676 ?
O107 Na8 O73 125.8(2) . 2_676 ?
O101 Na8 O73 65.3(2) . 2_676 ?
O58 Na8 O73 65.3(2) 2_666 2_676 ?
O102 Na8 O79 85.6(2) . . ?
O108 Na8 O79 84.1(2) . . ?
O107 Na8 O79 84.2(2) . . ?
O101 Na8 O79 81.4(2) . . ?
O58 Na8 O79 152.9(2) 2_666 . ?
O73 Na8 O79 141.6(2) 2_676 . ?
O101 Na9 O110 172.6(2) 2_676 . ?
O101 Na9 O102 85.2(2) 2_676 2_676 ?
O110 Na9 O102 91.8(2) . 2_676 ?
O101 Na9 O109 100.1(2) 2_676 . ?
O110 Na9 O109 83.0(2) . . ?
O102 Na9 O109 174.5(3) 2_676 . ?
O101 Na9 O76 77.4(2) 2_676 2_676 ?
O110 Na9 O76 109.8(2) . 2_676 ?
O102 Na9 O76 96.1(2) 2_676 2_676 ?
O109 Na9 O76 84.0(2) . 2_676 ?
O101 Na9 O72 86.7(2) 2_676 . ?
O110 Na9 O72 86.7(2) . . ?
O102 Na9 O72 95.1(2) 2_676 . ?
O109 Na9 O72 86.4(2) . . ?
O76 Na9 O72 159.7(2) 2_676 . ?
Na9 O101 Na8 94.8(2) 2_676 . ?
Na9 O101 H10C 112.8 2_676 . ?
Na8 O101 H10C 112.8 . . ?
Na9 O101 H10D 112.8 2_676 . ?
Na8 O101 H10D 112.8 . . ?
H10C O101 H10D 110.2 . . ?
Na8 O102 Na9 95.6(2) . 2_676 ?
Na8 O102 H10E 112.6 . . ?
Na9 O102 H10E 112.6 2_676 . ?
Na8 O102 H10F 112.6 . . ?
Na9 O102 H10F 112.6 2_676 . ?
H10E O102 H10F 110.1 . . ?
Na5 O103 Na6 95.4(2) . 2_666 ?
Na5 O103 H10G 112.7 . . ?
Na6 O103 H10G 112.7 2_666 . ?
Na5 O103 H10H 112.7 . . ?
Na6 O103 H10H 112.7 2_666 . ?
H10G O103 H10H 110.2 . . ?
Na5 O104 Na7 97.5(2) . . ?
Na5 O104 H10I 112.3 . . ?
Na7 O104 H10I 112.3 . . ?
Na5 O104 H10J 112.3 . . ?
Na7 O104 H10J 112.3 . . ?
H10I O104 H10J 109.9 . . ?
Na5 O105 Na6 95.1(2) 2_666 . ?
Na5 O105 H10K 112.7 2_666 . ?
Na6 O105 H10K 112.7 . . ?
Na5 O105 H10L 112.7 2_666 . ?
Na6 O105 H10L 112.7 . . ?
H10K O105 H10L 110.2 . . ?
Na7 O106 Na5 97.7(2) . . ?
Na7 O106 H10M 112.2 . . ?
Na5 O106 H10M 112.2 . . ?
Na7 O106 H10N 112.2 . . ?
Na5 O106 H10N 112.2 . . ?
H10M O106 H10N 109.8 . . ?
Na6 O107 Na8 90.2(2) . . ?
Na6 O107 H10O 113.6 . . ?
Na8 O107 H10O 113.6 . . ?
Na6 O107 H10P 113.6 . . ?
Na8 O107 H10P 113.6 . . ?
H10O O107 H10P 110.9 . . ?
Na8 O108 Na6 89.7(2) . . ?
Na8 O108 H10Q 113.7 . . ?
Na6 O108 H10Q 113.7 . . ?
Na8 O108 H10R 113.7 . . ?
Na6 O108 H10R 113.7 . . ?
H10Q O108 H10R 110.9 . . ?
Na7 O109 Na9 97.4(2) . . ?
Na7 O109 H10S 112.3 . . ?
Na9 O109 H10S 112.3 . . ?
Na7 O109 H10T 112.3 . . ?
Na9 O109 H10T 112.3 . . ?
H10S O109 H10T 109.9 . . ?
Na9 O110 Na7 96.3(2) . . ?
Na9 O110 H11C 112.5 . . ?
Na7 O110 H11C 112.5 . . ?
Na9 O110 H11D 112.5 . . ?
Na7 O110 H11D 112.5 . . ?
H11C O110 H11D 110.0 . . ?
H111 O111 H112 107.2 . . ?
H121 O121 H122 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.516(12) . ?
C1 S1 1.827(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 S2 1.806(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.357(12) . ?
C3 S2 1.722(9) . ?
C3 S3 1.757(9) . ?
C4 S4 1.739(9) . ?
C4 S1 1.747(9) . ?
C5 C6 1.339(11) . ?
C5 S4 1.727(9) . ?
C5 S3 1.755(9) . ?
C6 S5 1.730(9) . ?
C6 S6 1.745(10) . ?
C7 C8 1.347(12) . ?
C7 S8 1.739(9) . ?
C7 S5 1.751(8) . ?
C8 S6 1.727(9) . ?
C8 S7 1.758(9) . ?
C9 C10 1.486(13) . ?
C9 S7 1.812(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 S8 1.783(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.508(12) . ?
C11 S11 1.814(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 S12 1.798(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.349(12) . ?
C13 S12 1.736(9) . ?
C13 S13 1.747(8) . ?
C14 S11 1.740(8) . ?
C14 S14 1.744(8) . ?
C15 C16 1.353(11) . ?
C15 S14 1.731(9) . ?
C15 S13 1.737(9) . ?
C16 S15 1.720(9) . ?
C16 S16 1.750(9) . ?
C17 C18 1.342(13) . ?
C17 S15 1.743(9) . ?
C17 S18 1.745(9) . ?
C18 S16 1.733(9) . ?
C18 S17 1.746(9) . ?
C19 C20 1.508(13) . ?
C19 S17 1.800(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 S18 1.810(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.494(13) . ?
C21 S21 1.807(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 S22 1.805(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.333(13) . ?
C23 S23 1.737(9) . ?
C23 S22 1.747(9) . ?
C24 S21 1.739(9) . ?
C24 S24 1.763(9) . ?
C25 C26 1.349(11) . ?
C25 S24 1.731(9) . ?
C25 S23 1.739(9) . ?
C26 S26 1.733(9) . ?
C26 S25 1.740(9) . ?
C27 C28 1.364(12) . ?
C27 S25 1.732(8) . ?
C27 S28 1.740(9) . ?
C28 S26 1.738(9) . ?
C28 S27 1.741(9) . ?
C29 C30 1.504(12) . ?
C29 S27 1.795(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 S28 1.808(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.511(12) . ?
C31 S31 1.823(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 S32 1.814(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.367(12) . ?
C33 S33 1.731(9) . ?
C33 S32 1.743(9) . ?
C34 S31 1.739(9) . ?
C34 S34 1.739(9) . ?
C35 C36 1.381(11) . ?
C35 S33 1.731(9) . ?
C35 S34 1.731(9) . ?
C36 S36 1.718(9) . ?
C36 S35 1.739(9) . ?
C37 C38 1.356(12) . ?
C37 S38 1.735(8) . ?
C37 S35 1.747(8) . ?
C38 S36 1.744(8) . ?
C38 S37 1.748(9) . ?
C39 C40 1.508(12) . ?
C39 S37 1.824(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 S38 1.800(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.483(15) . ?
C41 S41 1.707(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 S42 1.891(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.353(12) . ?
C43 S43 1.740(8) . ?
C43 S42 1.742(8) . ?
C44 S44 1.737(8) . ?
C44 S41 1.750(8) . ?
C45 C45 1.371(15) 2_665 ?
C45 S44 1.728(9) . ?
C45 S43 1.732(9) . ?
S41 C46 1.921(19) . ?
S42 C47 1.760(19) . ?
C46 C47 1.478(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C51 O54 1.212(10) . ?
C51 O51 1.280(10) . ?
C51 C52 1.545(12) . ?
C52 O53 1.242(10) . ?
C52 O52 1.267(10) . ?
C55 O58 1.208(10) . ?
C55 O55 1.302(10) . ?
C55 C56 1.561(12) . ?
C56 O57 1.207(9) . ?
C56 O56 1.274(10) . ?
C59 O62 1.203(10) . ?
C59 O59 1.302(10) . ?
C59 C60 1.562(11) . ?
C60 O61 1.214(10) . ?
C60 O60 1.273(10) . ?
O51 Fe1 1.993(6) . ?
O52 Fe1 2.052(6) . ?
O52 Na5 2.599(7) . ?
O53 Na3 2.384(6) . ?
O54 Na3 2.382(7) . ?
O55 Fe1 2.036(6) . ?
O55 Na6 2.688(6) 2_666 ?
O56 Fe1 1.985(6) . ?
O57 Na1 2.390(6) . ?
O58 Na2 2.398(7) . ?
O58 Na8 2.497(7) 2_666 ?
O58 Na1 2.746(7) . ?
O59 Fe1 1.976(6) . ?
O60 Fe1 2.013(6) . ?
O61 Na4 2.431(7) 1_455 ?
O62 Na4 2.496(7) 1_455 ?
C63 O66 1.222(10) . ?
C63 O63 1.270(10) . ?
C63 C64 1.540(12) . ?
C64 O65 1.232(10) . ?
C64 O64 1.279(10) . ?
C67 O70 1.229(10) . ?
C67 O67 1.280(10) . ?
C67 C68 1.551(11) . ?
C68 O69 1.206(10) . ?
C68 O68 1.291(10) . ?
C71 O74 1.228(10) . ?
C71 O71 1.279(10) . ?
C71 C72 1.542(12) . ?
C72 O73 1.209(10) . ?
C72 O72 1.299(10) . ?
O63 Fe2 1.969(6) . ?
O64 Fe2 2.010(6) . ?
O65 Na3 2.522(7) . ?
O66 Na3 2.416(7) . ?
O67 Fe2 2.045(6) . ?
O67 Na7 2.543(7) . ?
O68 Fe2 1.975(6) . ?
O69 Na4 2.339(6) 1_455 ?
O70 Na4 2.572(7) 1_455 ?
O71 Fe2 1.995(5) . ?
O72 Fe2 2.036(6) . ?
O72 Na9 2.590(6) . ?
O73 Na1 2.414(7) 1_565 ?
O73 Na2 2.606(7) 1_565 ?
O73 Na8 2.802(7) 2_676 ?
O74 Na2 2.443(7) 1_565 ?
C75 O78 1.225(10) . ?
C75 O75 1.287(10) . ?
C75 C76 1.525(11) . ?
C76 O77 1.246(10) . ?
C76 O76 1.284(10) . ?
C79 O82 1.242(10) . ?
C79 O79 1.274(10) . ?
C79 C80 1.530(12) . ?
C80 O81 1.231(10) . ?
C80 O80 1.279(10) . ?
C83 O86 1.215(10) . ?
C83 O83 1.286(10) . ?
C83 C84 1.555(11) . ?
C84 O85 1.213(10) . ?
C84 O84 1.281(10) . ?
O75 Fe3 1.984(6) . ?
O76 Fe3 2.037(6) . ?
O76 Na9 2.588(6) 2_676 ?
O77 Na1 2.404(6) 1_665 ?
O78 Na1 2.451(7) 1_665 ?
O79 Fe3 2.038(6) . ?
O79 Na8 2.853(7) . ?
O80 Fe3 1.972(6) . ?
O81 Na3 2.289(6) . ?
O82 Na4 2.470(7) . ?
O82 Na6 2.484(7) . ?
O82 Na3 2.818(7) . ?
O83 Fe3 2.021(6) . ?
O84 Fe3 1.968(6) . ?
O85 Na2 2.432(7) 1_565 ?
O86 Na2 2.546(7) 1_565 ?
C87 O90 1.225(9) . ?
C87 O87 1.280(9) . ?
C87 C88 1.565(11) . ?
C88 O89 1.212(10) . ?
C88 O88 1.283(9) . ?
C91 O94 1.217(10) . ?
C91 O91 1.291(10) . ?
C91 C92 1.532(12) . ?
C92 O93 1.233(10) . ?
C92 O92 1.282(10) . ?
C95 O98 1.226(10) . ?
C95 O95 1.277(10) . ?
C95 C96 1.573(12) . ?
C96 O97 1.217(10) . ?
C96 O96 1.304(10) . ?
O87 Fe4 2.035(5) . ?
O87 Na7 2.565(6) . ?
O88 Fe4 1.972(6) . ?
O89 Na2 2.395(7) 2_666 ?
O90 Na2 2.494(6) 2_666 ?
O91 Fe4 1.970(5) . ?
O92 Fe4 2.047(6) . ?
O92 Na5 2.656(6) . ?
O93 Na3 2.403(7) 2_666 ?
O93 Na4 2.604(6) 2_666 ?
O93 Na6 3.007(7) 2_666 ?
O94 Na4 2.404(7) 2_666 ?
O95 Fe4 2.015(5) . ?
O96 Fe4 1.972(6) . ?
O97 Na1 2.398(7) 2_566 ?
O98 Na1 2.478(7) 2_566 ?
Na1 O97 2.398(7) 2_566 ?
Na1 O77 2.404(6) 1_445 ?
Na1 O73 2.414(7) 1_545 ?
Na1 O78 2.451(7) 1_445 ?
Na1 O98 2.478(7) 2_566 ?
Na2 O89 2.395(7) 2_666 ?
Na2 O85 2.432(7) 1_545 ?
Na2 O74 2.443(7) 1_545 ?
Na2 O90 2.494(6) 2_666 ?
Na2 O86 2.546(7) 1_545 ?
Na2 O73 2.606(7) 1_545 ?
Na3 O93 2.403(7) 2_666 ?
Na4 O69 2.339(6) 1_655 ?
Na4 O94 2.404(7) 2_666 ?
Na4 O61 2.431(7) 1_655 ?
Na4 O62 2.496(7) 1_655 ?
Na4 O70 2.572(7) 1_655 ?
Na4 O93 2.604(6) 2_666 ?
Na4 C91 2.984(10) 2_666 ?
Na5 O105 2.333(6) 2_666 ?
Na5 O104 2.336(7) . ?
Na5 O103 2.362(7) . ?
Na5 O106 2.434(7) . ?
Na6 O107 2.355(7) . ?
Na6 O103 2.365(7) 2_666 ?
Na6 O108 2.386(7) . ?
Na6 O105 2.402(6) . ?
Na6 O55 2.688(6) 2_666 ?
Na6 O93 3.007(7) 2_666 ?
Na7 O109 2.317(7) . ?
Na7 O106 2.332(7) . ?
Na7 O110 2.430(7) . ?
Na7 O104 2.435(7) . ?
Na8 O102 2.335(7) . ?
Na8 O108 2.370(7) . ?
Na8 O107 2.382(7) . ?
Na8 O101 2.404(7) . ?
Na8 O58 2.497(7) 2_666 ?
Na8 O73 2.802(7) 2_676 ?
Na9 O101 2.330(6) 2_676 ?
Na9 O110 2.335(7) . ?
Na9 O102 2.369(6) 2_676 ?
Na9 O109 2.406(7) . ?
Na9 O76 2.588(6) 2_676 ?
O101 Na9 2.330(6) 2_676 ?
O101 H10C 0.8500 . ?
O101 H10D 0.8500 . ?
O102 Na9 2.369(6) 2_676 ?
O102 H10E 0.8500 . ?
O102 H10F 0.8500 . ?
O103 Na6 2.365(7) 2_666 ?
O103 H10G 0.8500 . ?
O103 H10H 0.8500 . ?
O104 H10I 0.8500 . ?
O104 H10J 0.8500 . ?
O105 Na5 2.333(6) 2_666 ?
O105 H10K 0.8500 . ?
O105 H10L 0.8500 . ?
O106 H10M 0.8500 . ?
O106 H10N 0.8500 . ?
O107 H10O 0.8500 . ?
O107 H10P 0.8500 . ?
O108 H10Q 0.8500 . ?
O108 H10R 0.8500 . ?
O109 H10S 0.8500 . ?
O109 H10T 0.8500 . ?
O110 H11C 0.8500 . ?
O110 H11D 0.8500 . ?
O111 H111 0.8498 . ?
O111 H112 0.8509 . ?
O121 H121 0.8477 . ?
O121 H122 0.8470 . ?
