#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019930.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_7019930
loop_
_publ_author_name
'Li, Yang'
'Wilson, Justin J.'
'Do, Loi H.'
'Apfel, Ulf-Peter'
'Lippard, Stephen J.'
_publ_section_title
;
 A C(2)-symmetric, basic Fe(iii) carboxylate complex derived from a novel
 triptycene-based chelating carboxylate ligand.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9272
_journal_page_last               9275
_journal_paper_doi               10.1039/c2dt31260c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C216 H158 F6 Fe3 N4 Na O30 S2'
_chemical_formula_weight         3658.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.025(2)
_cell_length_b                   37.392(3)
_cell_length_c                   17.9887(14)
_cell_measurement_reflns_used    9022
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.29
_cell_measurement_theta_min      2.27
_cell_volume                     17472(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            78354
_diffrn_reflns_theta_full        20.88
_diffrn_reflns_theta_max         20.88
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7588
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.539
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         9198
_refine_ls_number_restraints     1411
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1782P)²+163.4933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2645
_refine_ls_wR_factor_ref         0.3192
_reflns_number_gt                5715
_reflns_number_total             9198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31260c.txt
_cod_data_source_block
'[NaFe3(L2Ph4)2(mu3-O)(mu-O2CPh3)2(H2O)3](OTf)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7019930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.05761(5) 0.26254(4) 0.21750(6) 0.0476(5) Uani 1 1 d U . .
Fe2 Fe 0.0000 0.18680(5) 0.2500 0.0501(6) Uani 1 2 d SU . .
O2 O 0.1208(3) 0.41735(16) 0.3862(3) 0.0567(17) Uani 1 1 d U . .
O1 O 0.1506(3) 0.40536(17) 0.1957(3) 0.0601(17) Uani 1 1 d U . .
O5 O 0.1777(2) 0.31486(18) -0.0015(3) 0.0564(16) Uani 1 1 d U . .
O9 O 0.0656(2) 0.18291(16) 0.3155(3) 0.0524(15) Uani 1 1 d U . .
O3 O 0.0662(2) 0.29580(16) 0.3056(3) 0.0495(15) Uani 1 1 d U . .
O10 O 0.1084(2) 0.22839(18) 0.2680(3) 0.0554(16) Uani 1 1 d U . .
O6 O 0.1786(2) 0.22424(18) -0.0645(3) 0.0576(16) Uani 1 1 d U . .
O8 O 0.0580(2) 0.23326(18) 0.1239(3) 0.0513(16) Uani 1 1 d U . .
N2 N 0.1387(3) 0.2439(2) 0.0348(4) 0.0545(19) Uani 1 1 d U . .
O7 O 0.0421(2) 0.17809(17) 0.1621(3) 0.0560(16) Uani 1 1 d U . .
C46 C 0.1230(4) 0.2086(3) 0.0198(5) 0.051(2) Uani 1 1 d U . .
C20 C 0.0466(4) 0.3379(3) 0.3982(5) 0.050(2) Uani 1 1 d U . .
N1 N 0.1003(3) 0.3716(2) 0.3079(4) 0.056(2) Uani 1 1 d U . .
C42 C 0.2092(4) 0.3425(3) -0.0260(5) 0.058(2) Uani 1 1 d U . .
C23 C 0.0733(4) 0.3979(3) 0.4937(5) 0.052(2) Uani 1 1 d U . .
C18 C 0.0893(4) 0.3945(2) 0.4221(5) 0.053(2) Uani 1 1 d U . .
C30 C 0.0000(4) 0.3106(3) 0.5069(5) 0.053(2) Uani 1 1 d U . .
C16 C 0.1562(4) 0.4191(3) 0.2674(5) 0.059(2) Uani 1 1 d U . .
C9 C 0.1905(4) 0.4218(3) 0.0806(5) 0.068(3) Uani 1 1 d U . .
C43 C 0.2370(4) 0.2905(3) -0.0726(5) 0.065(2) Uani 1 1 d U . .
H43 H 0.2558 0.2733 -0.0985 0.078 Uiso 1 1 calc R . .
C79 C 0.1994(4) 0.2140(3) 0.3355(5) 0.061(2) Uani 1 1 d U . .
C17 C 0.1250(4) 0.4012(3) 0.3176(5) 0.055(2) Uani 1 1 d U . .
C21 C 0.0291(3) 0.3397(2) 0.4694(4) 0.048(2) Uani 1 1 d U . .
C8 C 0.1608(4) 0.3968(3) 0.0253(5) 0.067(2) Uani 1 1 d U . .
H8 H 0.1361 0.3806 0.0490 0.080 Uiso 1 1 calc R . .
C50 C 0.0820(4) 0.1513(3) 0.0247(5) 0.059(2) Uani 1 1 d U . .
C22 C 0.0427(4) 0.3698(3) 0.5142(5) 0.052(2) Uani 1 1 d U . .
H22 H 0.0297 0.3707 0.5624 0.062 Uiso 1 1 calc R . .
C73 C 0.1708(4) 0.1504(3) 0.3120(5) 0.064(2) Uani 1 1 d U . .
C31 C -0.0402(4) 0.3189(3) 0.5500(5) 0.061(2) Uani 1 1 d U . .
H31 H -0.0526 0.3428 0.5508 0.073 Uiso 1 1 calc R . .
C34 C -0.0066(4) 0.2494(3) 0.5446(5) 0.066(3) Uani 1 1 d U . .
H34 H 0.0047 0.2253 0.5421 0.079 Uiso 1 1 calc R . .
C11 C 0.2110(5) 0.4500(3) 0.2006(5) 0.074(3) Uani 1 1 d U . .
C24 C 0.0890(4) 0.4269(3) 0.5439(5) 0.066(3) Uani 1 1 d U . .
C19 C 0.0773(4) 0.3658(3) 0.3761(5) 0.052(2) Uani 1 1 d U . .
C51 C 0.0878(4) 0.1866(3) 0.0534(5) 0.050(2) Uani 1 1 d U . .
C45 C 0.1700(4) 0.2513(3) -0.0168(5) 0.056(2) Uani 1 1 d U . .
C58 C 0.0451(4) 0.1249(3) 0.0554(5) 0.063(2) Uani 1 1 d U . .
C41 C 0.2463(4) 0.3277(3) -0.0704(5) 0.065(2) Uani 1 1 d U . .
C72 C 0.1588(4) 0.1513(3) 0.4661(6) 0.075(3) Uani 1 1 d U . .
H72 H 0.1740 0.1319 0.4413 0.090 Uiso 1 1 calc R . .
C1 C 0.2264(5) 0.4389(3) -0.0341(5) 0.082(3) Uani 1 1 d U . .
H1 H 0.2511 0.4552 -0.0575 0.098 Uiso 1 1 calc R . .
C77 C 0.2376(5) 0.1071(3) 0.2905(6) 0.079(3) Uani 1 1 d U . .
H77 H 0.2731 0.1010 0.2927 0.095 Uiso 1 1 calc R . .
C68 C 0.1226(4) 0.2093(3) 0.4642(5) 0.066(3) Uani 1 1 d U . .
H68 H 0.1123 0.2306 0.4386 0.079 Uiso 1 1 calc R . .
C15 C 0.1919(5) 0.4451(3) 0.2732(5) 0.068(3) Uani 1 1 d U . .
H15 H 0.2026 0.4579 0.3171 0.081 Uiso 1 1 calc R . .
C29 C 0.0980(5) 0.4204(3) 0.6199(5) 0.077(3) Uani 1 1 d U . .
H29 H 0.0930 0.3971 0.6390 0.093 Uiso 1 1 calc R . .
C38 C 0.2374(5) 0.3997(3) -0.0471(5) 0.072(3) Uani 1 1 d U . .
C33 C -0.0451(4) 0.2585(3) 0.5893(5) 0.068(3) Uani 1 1 d U . .
H33 H -0.0600 0.2408 0.6190 0.081 Uiso 1 1 calc R . .
C25 C 0.0956(6) 0.4612(3) 0.5186(6) 0.097(4) Uani 1 1 d U . .
H25 H 0.0885 0.4668 0.4675 0.117 Uiso 1 1 calc R . .
C37 C 0.2020(4) 0.3772(3) -0.0148(5) 0.063(2) Uani 1 1 d U . .
C52 C 0.1706(5) 0.1505(3) -0.1367(6) 0.078(3) Uani 1 1 d U . .
C67 C 0.1457(4) 0.1823(3) 0.4272(5) 0.061(2) Uani 1 1 d U . .
C69 C 0.1143(4) 0.2055(3) 0.5398(6) 0.071(3) Uani 1 1 d U . .
H69 H 0.0997 0.2250 0.5648 0.085 Uiso 1 1 calc R . .
C49 C 0.1089(4) 0.1407(3) -0.0362(5) 0.069(3) Uani 1 1 d U . .
H49 H 0.1035 0.1172 -0.0552 0.083 Uiso 1 1 calc R . .
C36 C 0.0314(4) 0.3087(3) 0.3434(5) 0.052(2) Uani 1 1 d U . .
C65 C 0.1064(4) 0.2003(3) 0.3064(5) 0.050(2) Uani 1 1 d U . .
C35 C 0.0158(4) 0.2758(3) 0.5028(5) 0.061(2) Uani 1 1 d U . .
H35 H 0.0423 0.2697 0.4712 0.074 Uiso 1 1 calc R . .
C80 C 0.2102(4) 0.2278(3) 0.2662(6) 0.066(3) Uani 1 1 d U . .
H80 H 0.1906 0.2200 0.2230 0.079 Uiso 1 1 calc R . .
C66 C 0.1575(4) 0.1868(3) 0.3442(5) 0.054(2) Uani 1 1 d U . .
C32 C -0.0626(4) 0.2935(3) 0.5916(5) 0.064(3) Uani 1 1 d U . .
H32 H -0.0898 0.2996 0.6219 0.077 Uiso 1 1 calc R . .
C12 C 0.2469(6) 0.4717(3) 0.1683(6) 0.096(4) Uani 1 1 d U . .
H12 H 0.2662 0.4887 0.1975 0.115 Uiso 1 1 calc R . .
C78 C 0.2228(4) 0.1414(3) 0.3122(6) 0.074(3) Uani 1 1 d U . .
H78 H 0.2483 0.1585 0.3272 0.088 Uiso 1 1 calc R . .
C40 C 0.2814(4) 0.3511(4) -0.1006(6) 0.079(3) Uani 1 1 d U . .
H40 H 0.3082 0.3423 -0.1291 0.094 Uiso 1 1 calc R . .
C10 C 0.1844(4) 0.4254(3) 0.1562(5) 0.066(3) Uani 1 1 d U . .
C64 C 0.0604(4) 0.2002(3) 0.1177(5) 0.053(2) Uani 1 1 d U . .
C44 C 0.1961(4) 0.2838(3) -0.0310(5) 0.057(2) Uani 1 1 d U . .
C71 C 0.1498(5) 0.1484(3) 0.5424(6) 0.082(3) Uani 1 1 d U . .
H71 H 0.1601 0.1275 0.5693 0.099 Uiso 1 1 calc R . .
C47 C 0.1479(4) 0.1960(3) -0.0418(5) 0.060(2) Uani 1 1 d U . .
C84 C 0.2304(4) 0.2252(3) 0.3966(6) 0.071(3) Uani 1 1 d U . .
H84 H 0.2251 0.2155 0.4443 0.085 Uiso 1 1 calc R . .
C14 C 0.2247(5) 0.4444(3) 0.0506(5) 0.076(3) Uani 1 1 d U . .
C2 C 0.1711(5) 0.4446(3) -0.0629(5) 0.076(3) Uani 1 1 d U . .
C7 C 0.1355(5) 0.4220(3) -0.0315(5) 0.069(2) Uani 1 1 d U . .
C70 C 0.1257(4) 0.1762(3) 0.5782(6) 0.076(3) Uani 1 1 d U . .
H70 H 0.1178 0.1741 0.6289 0.091 Uiso 1 1 calc R . .
C13 C 0.2539(6) 0.4682(3) 0.0938(6) 0.095(4) Uani 1 1 d U . .
H13 H 0.2791 0.4824 0.0717 0.114 Uiso 1 1 calc R . .
C6 C 0.0848(5) 0.4251(3) -0.0504(5) 0.074(3) Uani 1 1 d U . .
H6 H 0.0610 0.4099 -0.0278 0.089 Uiso 1 1 calc R . .
C59 C 0.0654(5) 0.0944(3) 0.0900(6) 0.080(3) Uani 1 1 d U . .
H59 H 0.1016 0.0912 0.0952 0.095 Uiso 1 1 calc R . .
C62 C -0.0391(5) 0.1031(4) 0.0745(7) 0.088(3) Uani 1 1 d U . .
H62 H -0.0754 0.1063 0.0696 0.106 Uiso 1 1 calc R . .
C39 C 0.2763(5) 0.3865(4) -0.0886(5) 0.078(3) Uani 1 1 d U . .
H39 H 0.2999 0.4026 -0.1090 0.093 Uiso 1 1 calc R . .
C75 C 0.1513(5) 0.0912(3) 0.2634(7) 0.091(3) Uani 1 1 d U . .
H75 H 0.1261 0.0740 0.2473 0.109 Uiso 1 1 calc R . .
C3 C 0.1532(6) 0.4695(3) -0.1156(6) 0.090(3) Uani 1 1 d U . .
H3 H 0.1770 0.4848 -0.1381 0.108 Uiso 1 1 calc R . .
C53 C 0.1458(7) 0.1279(4) -0.1877(7) 0.123(5) Uani 1 1 d U . .
H53 H 0.1118 0.1202 -0.1800 0.148 Uiso 1 1 calc R . .
C82 C 0.2777(5) 0.2648(3) 0.3189(7) 0.083(3) Uani 1 1 d U . .
H82 H 0.3031 0.2828 0.3138 0.099 Uiso 1 1 calc R . .
C4 C 0.1028(6) 0.4722(3) -0.1353(6) 0.092(4) Uani 1 1 d U . .
H4 H 0.0915 0.4892 -0.1721 0.110 Uiso 1 1 calc R . .
C76 C 0.2027(5) 0.0827(3) 0.2668(6) 0.085(3) Uani 1 1 d U . .
H76 H 0.2134 0.0596 0.2523 0.102 Uiso 1 1 calc R . .
C57 C 0.2181(5) 0.1620(3) -0.1510(7) 0.091(3) Uani 1 1 d U . .
H57 H 0.2356 0.1786 -0.1184 0.110 Uiso 1 1 calc R . .
C81 C 0.2490(4) 0.2528(3) 0.2592(6) 0.074(3) Uani 1 1 d U . .
H81 H 0.2556 0.2615 0.2112 0.089 Uiso 1 1 calc R . .
C28 C 0.1143(6) 0.4477(4) 0.6677(6) 0.108(5) Uani 1 1 d U . .
H28 H 0.1211 0.4430 0.7192 0.129 Uiso 1 1 calc R . .
C48 C 0.1432(4) 0.1630(3) -0.0703(5) 0.064(2) Uani 1 1 d U . .
C56 C 0.2414(6) 0.1496(4) -0.2130(8) 0.108(4) Uani 1 1 d U . .
H56 H 0.2747 0.1581 -0.2230 0.130 Uiso 1 1 calc R . .
C63 C -0.0065(4) 0.1290(3) 0.0471(6) 0.075(3) Uani 1 1 d U . .
H63 H -0.0207 0.1495 0.0225 0.090 Uiso 1 1 calc R . .
C83 C 0.2689(4) 0.2501(3) 0.3890(6) 0.077(3) Uani 1 1 d U . .
H83 H 0.2897 0.2575 0.4315 0.093 Uiso 1 1 calc R . .
C26 C 0.1125(7) 0.4871(4) 0.5670(7) 0.126(5) Uani 1 1 d U . .
H26 H 0.1188 0.5104 0.5485 0.152 Uiso 1 1 calc R . .
C74 C 0.1375(5) 0.1242(3) 0.2833(6) 0.078(3) Uani 1 1 d U . .
H74 H 0.1019 0.1302 0.2773 0.094 Uiso 1 1 calc R . .
C27 C 0.1206(7) 0.4806(4) 0.6413(7) 0.126(5) Uani 1 1 d U . .
H27 H 0.1306 0.4996 0.6743 0.151 Uiso 1 1 calc R . .
C61 C -0.0181(5) 0.0727(4) 0.1092(7) 0.090(3) Uani 1 1 d U . .
H61 H -0.0401 0.0548 0.1273 0.108 Uiso 1 1 calc R . .
C60 C 0.0335(5) 0.0687(4) 0.1170(8) 0.093(3) Uani 1 1 d U . .
H60 H 0.0478 0.0480 0.1411 0.111 Uiso 1 1 calc R . .
C55 C 0.2176(7) 0.1258(4) -0.2594(8) 0.112(5) Uani 1 1 d U . .
H55 H 0.2357 0.1159 -0.2989 0.134 Uiso 1 1 calc R . .
C5 C 0.0668(6) 0.4506(3) -0.1031(6) 0.089(3) Uani 1 1 d U . .
H5 H 0.0310 0.4530 -0.1163 0.107 Uiso 1 1 calc R . .
C54 C 0.1702(8) 0.1159(5) -0.2513(8) 0.139(6) Uani 1 1 d U . .
H54 H 0.1525 0.1010 -0.2872 0.167 Uiso 1 1 calc R . .
O12 O 0.0000 0.2371(2) 0.2500 0.0491(19) Uani 1 2 d SU . .
O4 O -0.0148(3) 0.30044(16) 0.3375(3) 0.0515(16) Uani 1 1 d U . .
O13 O 0.0000 0.1294(2) 0.2500 0.066(2) Uani 1 2 d SU . .
O11 O 0.1198(2) 0.28488(18) 0.1666(3) 0.0588(16) Uani 1 1 d U . .
Na1 Na 0.0893(5) 0.3517(3) 0.1408(6) 0.106(3) Uani 0.50 1 d PU . .
S1 S 0.3321(3) 0.4994(2) 0.8768(5) 0.200(3) Uani 1 1 d DU . .
O14 O 0.2790(6) 0.5006(6) 0.8438(11) 0.246(7) Uani 1 1 d DU . .
O15 O 0.3454(8) 0.4721(5) 0.9371(13) 0.308(10) Uani 1 1 d DU . .
O16 O 0.3693(9) 0.5059(9) 0.8180(15) 0.388(14) Uani 1 1 d DU . .
C85 C 0.3269(7) 0.5338(7) 0.9232(13) 0.207(6) Uani 1 1 d DU . .
F1 F 0.3200(10) 0.5651(4) 0.8848(11) 0.328(9) Uani 1 1 d DU . .
F2 F 0.2834(9) 0.5363(4) 0.9670(11) 0.301(9) Uani 1 1 d DU . .
F3 F 0.3678(10) 0.5416(4) 0.9745(13) 0.378(12) Uani 1 1 d DU . .
C86 C 0.2153(4) 0.3671(3) 0.4493(6) 0.099(4) Uani 1 1 d DU . .
H86 H 0.2354 0.3851 0.4275 0.119 Uiso 1 1 calc R . .
C87 C 0.1991(4) 0.3714(3) 0.5201(6) 0.108(4) Uani 1 1 d DU . .
H87 H 0.2082 0.3925 0.5474 0.130 Uiso 1 1 calc R . .
C88 C 0.1701(5) 0.3456(4) 0.5516(6) 0.115(4) Uani 1 1 d DU . .
H88 H 0.1599 0.3484 0.6011 0.138 Uiso 1 1 calc R . .
C89 C 0.1555(5) 0.3153(4) 0.5110(7) 0.115(4) Uani 1 1 d DU . .
H89 H 0.1337 0.2981 0.5314 0.138 Uiso 1 1 calc R . .
C90 C 0.1728(5) 0.3105(3) 0.4412(7) 0.107(4) Uani 1 1 d DU . .
H90 H 0.1645 0.2892 0.4143 0.129 Uiso 1 1 calc R . .
C91 C 0.2021(5) 0.3365(3) 0.4105(6) 0.101(4) Uani 1 1 d DU . .
H91 H 0.2134 0.3333 0.3617 0.122 Uiso 1 1 calc R . .
C805 C 0.511(4) 0.9152(9) 0.233(5) 0.36(3) Uani 0.50 1 d PDU A -1
H805 H 0.5148 0.8902 0.2275 0.436 Uiso 0.50 1 calc PR A -1
C802 C 0.508(3) 0.9833(9) 0.254(4) 0.35(3) Uani 0.50 1 d PDU A -1
H802 H 0.5091 1.0083 0.2627 0.423 Uiso 0.50 1 calc PR A -1
C803 C 0.520(3) 0.9707(15) 0.191(4) 0.35(3) Uani 0.50 1 d PDU A -1
H803 H 0.5293 0.9866 0.1524 0.420 Uiso 0.50 1 calc PR A -1
C804 C 0.520(3) 0.9368(16) 0.179(4) 0.36(3) Uani 0.50 1 d PDU A -1
H804 H 0.5264 0.9276 0.1313 0.428 Uiso 0.50 1 calc PR A -1
C801 C 0.496(3) 0.9619(15) 0.307(4) 0.34(3) Uani 0.50 1 d PDU A -1
H801 H 0.4862 0.9712 0.3530 0.414 Uiso 0.50 1 calc PR A -1
C800 C 0.495(3) 0.9278(14) 0.295(4) 0.35(3) Uani 0.50 1 d PDU A -1
H800 H 0.4841 0.9120 0.3323 0.418 Uiso 0.50 1 calc PR A -1
C903 C 0.488(2) 0.3315(11) 0.317(3) 0.186(13) Uani 0.50 1 d PDU B -1
H903 H 0.4848 0.3183 0.3621 0.223 Uiso 0.50 1 calc PR B -1
C902 C 0.488(2) 0.3145(7) 0.252(3) 0.201(14) Uani 0.50 1 d PDU B -1
H902 H 0.4753 0.2906 0.2475 0.241 Uiso 0.50 1 calc PR B -1
C904 C 0.494(2) 0.3672(11) 0.320(3) 0.203(14) Uani 0.50 1 d PDU B -1
H904 H 0.4842 0.3803 0.3623 0.244 Uiso 0.50 1 calc PR B -1
C905 C 0.512(2) 0.3839(8) 0.262(3) 0.216(16) Uani 0.50 1 d PDU B -1
H905 H 0.5225 0.4083 0.2655 0.259 Uiso 0.50 1 calc PR B -1
C901 C 0.5043(19) 0.3315(10) 0.193(3) 0.187(15) Uani 0.50 1 d PDU B -1
H901 H 0.5072 0.3190 0.1474 0.224 Uiso 0.50 1 calc PR B -1
C900 C 0.517(2) 0.3662(10) 0.198(3) 0.219(16) Uani 0.50 1 d PDU B -1
H900 H 0.5292 0.3782 0.1557 0.263 Uiso 0.50 1 calc PR B -1
C400 C 0.4960(16) 0.4691(12) 0.112(3) 0.41(3) Uani 1 1 d DU . .
H40A H 0.5203 0.4706 0.0730 0.617 Uiso 1 1 calc R . .
H40B H 0.5071 0.4503 0.1477 0.617 Uiso 1 1 calc R . .
H40C H 0.4950 0.4921 0.1385 0.617 Uiso 1 1 calc R . .
C401 C 0.4529(19) 0.4620(12) 0.0847(19) 0.41(2) Uani 1 1 d DU . .
H40D H 0.4565 0.4394 0.0570 0.491 Uiso 1 1 calc R . .
H40E H 0.4448 0.4807 0.0468 0.491 Uiso 1 1 calc R . .
C402 C 0.4136(16) 0.4587(14) 0.120(3) 0.41(2) Uani 1 1 d DU . .
H40F H 0.3840 0.4630 0.0842 0.498 Uiso 1 1 calc R . .
H40G H 0.4120 0.4331 0.1344 0.498 Uiso 1 1 calc R . .
C403 C 0.4049(12) 0.4758(12) 0.177(2) 0.41(2) Uani 1 1 d DU . .
H40H H 0.3809 0.4610 0.2042 0.497 Uiso 1 1 calc R . .
H40I H 0.3851 0.4971 0.1591 0.497 Uiso 1 1 calc R . .
C404 C 0.438(2) 0.4869(7) 0.2242(19) 0.39(2) Uani 1 1 d DU . .
H40J H 0.4211 0.4959 0.2676 0.584 Uiso 1 1 calc R . .
H40K H 0.4578 0.5063 0.2028 0.584 Uiso 1 1 calc R . .
H40L H 0.4614 0.4673 0.2395 0.584 Uiso 1 1 calc R . .
C704 C 0.6455(6) 0.1496(4) 0.2862(7) 0.114(5) Uani 1 1 d DU . .
H704 H 0.6735 0.1383 0.3133 0.137 Uiso 1 1 calc R . .
C702 C 0.5595(5) 0.1499(5) 0.2420(10) 0.157(7) Uani 1 1 d DU . .
H702 H 0.5266 0.1387 0.2385 0.188 Uiso 1 1 calc R . .
C705 C 0.6523(5) 0.1812(4) 0.2527(9) 0.125(5) Uani 1 1 d DU . .
H705 H 0.6850 0.1926 0.2566 0.150 Uiso 1 1 calc R . .
C703 C 0.5987(7) 0.1343(4) 0.2811(8) 0.135(5) Uani 1 1 d DU . .
H703 H 0.5934 0.1121 0.3054 0.162 Uiso 1 1 calc R . .
C701 C 0.5662(6) 0.1812(5) 0.2078(7) 0.153(7) Uani 1 1 d DU . .
H701 H 0.5383 0.1922 0.1799 0.183 Uiso 1 1 calc R . .
C700 C 0.6124(7) 0.1970(4) 0.2132(7) 0.137(6) Uani 1 1 d DU . .
H700 H 0.6173 0.2193 0.1894 0.164 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
F F 0.0171 0.0103 '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
O12 Fe1 O8 91.7(2) . .
O12 Fe1 O10 93.0(2) . .
O8 Fe1 O10 89.7(2) . .
O12 Fe1 O3 96.8(2) . .
O8 Fe1 O3 171.5(2) . .
O10 Fe1 O3 89.9(2) . .
O12 Fe1 O4 94.6(3) . 2
O8 Fe1 O4 90.2(2) . 2
O10 Fe1 O4 172.4(3) . 2
O3 Fe1 O4 89.0(2) . 2
O12 Fe1 O11 170.5(2) . .
O8 Fe1 O11 78.8(2) . .
O10 Fe1 O11 86.9(3) . .
O3 Fe1 O11 92.7(2) . .
O4 Fe1 O11 85.6(3) 2 .
O12 Fe2 O7 99.34(19) . .
O12 Fe2 O7 99.35(19) . 2
O7 Fe2 O7 161.3(4) . 2
O12 Fe2 O9 94.12(18) . 2
O7 Fe2 O9 90.7(2) . 2
O7 Fe2 O9 88.0(2) 2 2
O12 Fe2 O9 94.13(18) . .
O7 Fe2 O9 88.0(2) . .
O7 Fe2 O9 90.7(2) 2 .
O9 Fe2 O9 171.7(4) 2 .
O12 Fe2 O13 180.000(1) . .
O7 Fe2 O13 80.66(19) . .
O7 Fe2 O13 80.65(19) 2 .
O9 Fe2 O13 85.88(18) 2 .
O9 Fe2 O13 85.87(18) . .
C18 O2 C17 103.3(7) . .
C10 O1 C16 104.0(7) . .
C10 O1 Na1 126.3(6) . .
C16 O1 Na1 129.7(6) . .
C44 O5 C42 106.2(7) . .
C65 O9 Fe2 125.0(6) . .
C36 O3 Fe1 127.7(6) . .
C65 O10 Fe1 136.7(6) . .
C45 O6 C47 105.0(7) . .
C64 O8 Fe1 128.3(6) . .
C45 N2 C46 104.5(8) . .
C64 O7 Fe2 129.6(6) . .
C51 C46 C47 119.6(9) . .
C51 C46 N2 131.5(8) . .
C47 C46 N2 108.9(8) . .
C21 C20 C19 117.1(8) . .
C21 C20 C36 123.5(8) . .
C19 C20 C36 119.3(8) . .
C17 N1 C19 104.4(7) . .
C37 C42 C41 125.4(10) . .
C37 C42 O5 125.5(9) . .
C41 C42 O5 108.8(9) . .
C22 C23 C18 113.0(8) . .
C22 C23 C24 123.1(8) . .
C18 C23 C24 123.8(9) . .
O2 C18 C19 108.7(7) . .
O2 C18 C23 127.2(8) . .
C19 C18 C23 124.0(9) . .
C35 C30 C31 119.1(9) . .
C35 C30 C21 120.1(9) . .
C31 C30 C21 120.6(9) . .
C15 C16 O1 111.9(8) . .
C15 C16 C17 135.5(9) . .
O1 C16 C17 112.6(9) . .
C14 C9 C10 116.4(10) . .
C14 C9 C8 115.7(8) . .
C10 C9 C8 127.8(9) . .
C44 C43 C41 107.8(10) . .
C44 C43 H43 126.1 . .
C41 C43 H43 126.1 . .
C84 C79 C80 117.3(10) . .
C84 C79 C66 120.7(9) . .
C80 C79 C66 122.0(9) . .
N1 C17 O2 115.5(8) . .
N1 C17 C16 128.5(9) . .
O2 C17 C16 116.0(9) . .
C20 C21 C22 118.7(8) . .
C20 C21 C30 125.4(8) . .
C22 C21 C30 115.6(7) . .
C7 C8 C37 105.7(8) . .
C7 C8 C9 103.9(9) . .
C37 C8 C9 105.1(9) . .
C7 C8 H8 113.7 . .
C37 C8 H8 113.7 . .
C9 C8 H8 113.7 . .
C49 C50 C51 120.2(10) . .
C49 C50 C58 117.6(9) . .
C51 C50 C58 122.1(8) . .
C23 C22 C21 125.4(8) . .
C23 C22 H22 117.3 . .
C21 C22 H22 117.3 . .
C74 C73 C78 114.6(10) . .
C74 C73 C66 128.1(10) . .
C78 C73 C66 117.3(10) . .
C32 C31 C30 121.1(11) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C33 C34 C35 119.1(11) . .
C33 C34 H34 120.5 . .
C35 C34 H34 120.5 . .
C10 C11 C12 118.2(9) . .
C10 C11 C15 104.6(9) . .
C12 C11 C15 137.2(11) . .
C25 C24 C29 117.9(10) . .
C25 C24 C23 121.8(9) . .
C29 C24 C23 120.3(10) . .
C18 C19 C20 121.8(8) . .
C18 C19 N1 108.1(8) . .
C20 C19 N1 130.1(8) . .
C46 C51 C50 116.6(8) . .
C46 C51 C64 119.7(9) . .
C50 C51 C64 123.6(9) . .
N2 C45 O6 115.4(9) . .
N2 C45 C44 129.5(9) . .
O6 C45 C44 115.1(8) . .
C63 C58 C59 119.2(11) . .
C63 C58 C50 122.5(11) . .
C59 C58 C50 118.2(10) . .
C40 C41 C42 117.6(11) . .
C40 C41 C43 136.1(11) . .
C42 C41 C43 106.3(9) . .
C67 C72 C71 120.4(11) . .
C67 C72 H72 119.8 . .
C71 C72 H72 119.8 . .
C2 C1 C38 105.6(10) . .
C2 C1 C14 103.7(10) . .
C38 C1 C14 107.4(9) . .
C2 C1 H1 113.1 . .
C38 C1 H1 113.1 . .
C14 C1 H1 113.1 . .
C76 C77 C78 121.3(12) . .
C76 C77 H77 119.4 . .
C78 C77 H77 119.4 . .
C67 C68 C69 119.9(11) . .
C67 C68 H68 120.1 . .
C69 C68 H68 120.1 . .
C16 C15 C11 107.3(9) . .
C16 C15 H15 126.3 . .
C11 C15 H15 126.3 . .
C28 C29 C24 120.6(11) . .
C28 C29 H29 119.7 . .
C24 C29 H29 119.7 . .
C39 C38 C37 122.1(11) . .
C39 C38 C1 125.5(10) . .
C37 C38 C1 112.4(10) . .
C34 C33 C32 120.5(10) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C26 C25 C24 119.7(11) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C42 C37 C38 114.9(10) . .
C42 C37 C8 130.9(10) . .
C38 C37 C8 114.2(10) . .
C57 C52 C53 117.7(11) . .
C57 C52 C48 122.7(12) . .
C53 C52 C48 119.6(12) . .
C68 C67 C72 118.2(9) . .
C68 C67 C66 120.5(9) . .
C72 C67 C66 121.4(9) . .
C70 C69 C68 123.4(11) . .
C70 C69 H69 118.3 . .
C68 C69 H69 118.3 . .
C48 C49 C50 122.8(10) . .
C48 C49 H49 118.6 . .
C50 C49 H49 118.6 . .
O4 C36 O3 125.7(9) . .
O4 C36 C20 116.9(9) . .
O3 C36 C20 117.4(9) . .
O10 C65 O9 124.3(9) . .
O10 C65 C66 116.9(9) . .
O9 C65 C66 118.8(8) . .
C30 C35 C34 120.7(10) . .
C30 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C81 C80 C79 121.2(10) . .
C81 C80 H80 119.4 . .
C79 C80 H80 119.4 . .
C79 C66 C73 112.2(8) . .
C79 C66 C65 110.1(8) . .
C73 C66 C65 109.6(8) . .
C79 C66 C67 111.2(8) . .
C73 C66 C67 109.3(8) . .
C65 C66 C67 104.1(7) . .
C31 C32 C33 119.4(10) . .
C31 C32 H32 120.3 . .
C33 C32 H32 120.3 . .
C13 C12 C11 119.2(11) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C73 C78 C77 120.3(11) . .
C73 C78 H78 119.9 . .
C77 C78 H78 119.9 . .
C39 C40 C41 118.6(11) . .
C39 C40 H40 120.7 . .
C41 C40 H40 120.7 . .
C11 C10 C9 123.5(10) . .
C11 C10 O1 112.1(8) . .
C9 C10 O1 124.4(9) . .
O8 C64 O7 124.9(8) . .
O8 C64 C51 116.0(9) . .
O7 C64 C51 119.1(9) . .
C43 C44 O5 110.9(9) . .
C43 C44 C45 130.9(10) . .
O5 C44 C45 118.2(8) . .
C70 C71 C72 120.0(11) . .
C70 C71 H71 120.0 . .
C72 C71 H71 120.0 . .
C48 C47 O6 128.7(9) . .
C48 C47 C46 125.1(10) . .
O6 C47 C46 106.2(9) . .
C83 C84 C79 121.0(10) . .
C83 C84 H84 119.5 . .
C79 C84 H84 119.5 . .
C9 C14 C13 121.8(9) . .
C9 C14 C1 111.6(10) . .
C13 C14 C1 126.6(10) . .
C3 C2 C7 118.6(13) . .
C3 C2 C1 126.9(11) . .
C7 C2 C1 114.5(10) . .
C6 C7 C2 120.7(11) . .
C6 C7 C8 127.1(11) . .
C2 C7 C8 112.2(11) . .
C69 C70 C71 118.0(11) . .
C69 C70 H70 121.0 . .
C71 C70 H70 121.0 . .
C12 C13 C14 120.8(11) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C7 C6 C5 120.6(12) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C60 C59 C58 120.8(11) . .
C60 C59 H59 119.6 . .
C58 C59 H59 119.6 . .
C61 C62 C63 119.6(12) . .
C61 C62 H62 120.2 . .
C63 C62 H62 120.2 . .
C40 C39 C38 121.2(11) . .
C40 C39 H39 119.4 . .
C38 C39 H39 119.4 . .
C74 C75 C76 118.6(13) . .
C74 C75 H75 120.7 . .
C76 C75 H75 120.7 . .
C4 C3 C2 120.8(13) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C52 C53 C54 121.2(16) . .
C52 C53 H53 119.4 . .
C54 C53 H53 119.4 . .
C81 C82 C83 118.1(11) . .
C81 C82 H82 120.9 . .
C83 C82 H82 120.9 . .
C3 C4 C5 121.3(12) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C77 C76 C75 119.8(12) . .
C77 C76 H76 120.1 . .
C75 C76 H76 120.1 . .
C52 C57 C56 120.1(14) . .
C52 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C82 C81 C80 121.6(11) . .
C82 C81 H81 119.2 . .
C80 C81 H81 119.2 . .
C27 C28 C29 119.9(11) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C47 C48 C49 115.5(9) . .
C47 C48 C52 123.5(10) . .
C49 C48 C52 121.0(10) . .
C55 C56 C57 120.9(16) . .
C55 C56 H56 119.5 . .
C57 C56 H56 119.5 . .
C58 C63 C62 120.3(12) . .
C58 C63 H63 119.8 . .
C62 C63 H63 119.8 . .
C84 C83 C82 120.7(11) . .
C84 C83 H83 119.7 . .
C82 C83 H83 119.7 . .
C25 C26 C27 121.9(12) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C75 C74 C73 125.1(12) . .
C75 C74 H74 117.4 . .
C73 C74 H74 117.4 . .
C28 C27 C26 119.9(12) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C60 C61 C62 119.8(12) . .
C60 C61 H61 120.1 . .
C62 C61 H61 120.1 . .
C61 C60 C59 120.2(13) . .
C61 C60 H60 119.9 . .
C59 C60 H60 119.9 . .
C54 C55 C56 121.3(15) . .
C54 C55 H55 119.3 . .
C56 C55 H55 119.3 . .
C4 C5 C6 118.1(13) . .
C4 C5 H5 121.0 . .
C6 C5 H5 121.0 . .
C55 C54 C53 118.4(17) . .
C55 C54 H54 120.8 . .
C53 C54 H54 120.8 . .
Fe2 O12 Fe1 120.0(2) . 2
Fe2 O12 Fe1 120.0(2) . .
Fe1 O12 Fe1 119.9(4) 2 .
C36 O4 Fe1 135.9(6) . 2
C36 O4 Na1 119.9(7) . 2
Fe1 O4 Na1 100.6(4) 2 2
Fe1 O11 Na1 102.8(3) . .
O11 Na1 O1 118.0(5) . .
O11 Na1 O4 61.9(3) . 2
O1 Na1 O4 149.5(4) . 2
O14 S1 O16 110.0(16) . .
O14 S1 O15 118.6(13) . .
O16 S1 O15 119.1(17) . .
O14 S1 C85 94.7(11) . .
O16 S1 C85 109.2(15) . .
O15 S1 C85 101.5(12) . .
F1 C85 F3 103(2) . .
F1 C85 F2 98(2) . .
F3 C85 F2 103(2) . .
F1 C85 S1 116.9(17) . .
F3 C85 S1 116.2(17) . .
F2 C85 S1 116.9(16) . .
C91 C86 C87 119.2(8) . .
C91 C86 H86 120.4 . .
C87 C86 H86 120.4 . .
C88 C87 C86 120.6(9) . .
C88 C87 H87 119.7 . .
C86 C87 H87 119.7 . .
C87 C88 C89 119.8(8) . .
C87 C88 H88 120.1 . .
C89 C88 H88 120.1 . .
C90 C89 C88 119.8(8) . .
C90 C89 H89 120.1 . .
C88 C89 H89 120.1 . .
C89 C90 C91 119.7(9) . .
C89 C90 H90 120.1 . .
C91 C90 H90 120.1 . .
C86 C91 C90 120.9(8) . .
C86 C91 H91 119.6 . .
C90 C91 H91 119.6 . .
C800 C805 C804 120.1(12) . .
C800 C805 H805 119.9 . .
C804 C805 H805 120.0 . .
C803 C802 C801 120.4(11) . .
C803 C802 H802 119.8 . .
C801 C802 H802 119.8 . .
C804 C803 C802 120.2(11) . .
C804 C803 H803 119.9 . .
C802 C803 H803 119.9 . .
C803 C804 C805 119.3(12) . .
C803 C804 H804 120.4 . .
C805 C804 H804 120.3 . .
C800 C801 C802 119.6(11) . .
C800 C801 H801 120.2 . .
C802 C801 H801 120.2 . .
C801 C800 C805 119.8(12) . .
C801 C800 H800 120.1 . .
C805 C800 H800 120.1 . .
C902 C903 C904 119.8(12) . .
C902 C903 H903 120.1 . .
C904 C903 H903 120.1 . .
C901 C902 C903 119.2(11) . .
C901 C902 H902 120.4 . .
C903 C902 H902 120.4 . .
C903 C904 C905 118.7(12) . .
C903 C904 H904 120.7 . .
C905 C904 H904 120.7 . .
C900 C905 C904 119.8(11) . .
C900 C905 H905 120.1 . .
C904 C905 H905 120.1 . .
C902 C901 C900 120.2(11) . .
C902 C901 H901 119.9 . .
C900 C901 H901 119.9 . .
C905 C900 C901 120.0(11) . .
C905 C900 H900 120.0 . .
C901 C900 H900 120.0 . .
C401 C400 H40A 109.5 . .
C401 C400 H40B 109.5 . .
H40A C400 H40B 109.5 . .
C401 C400 H40C 109.5 . .
H40A C400 H40C 109.5 . .
H40B C400 H40C 109.5 . .
C400 C401 C402 125(3) . .
C400 C401 H40D 106.1 . .
C402 C401 H40D 106.1 . .
C400 C401 H40E 106.1 . .
C402 C401 H40E 106.1 . .
H40D C401 H40E 106.3 . .
C403 C402 C401 125(2) . .
C403 C402 H40F 106.1 . .
C401 C402 H40F 106.1 . .
C403 C402 H40G 106.1 . .
C401 C402 H40G 106.1 . .
H40F C402 H40G 106.3 . .
C402 C403 C404 126(3) . .
C402 C403 H40H 105.9 . .
C404 C403 H40H 105.9 . .
C402 C403 H40I 105.9 . .
C404 C403 H40I 105.9 . .
H40H C403 H40I 106.3 . .
C403 C404 H40J 109.5 . .
C403 C404 H40K 109.5 . .
H40J C404 H40K 109.5 . .
C403 C404 H40L 109.5 . .
H40J C404 H40L 109.5 . .
H40K C404 H40L 109.5 . .
C705 C704 C703 119.2(9) . .
C705 C704 H704 120.4 . .
C703 C704 H704 120.4 . .
C703 C702 C701 120.4(9) . .
C703 C702 H702 119.8 . .
C701 C702 H702 119.8 . .
C704 C705 C700 120.0(9) . .
C704 C705 H705 120.0 . .
C700 C705 H705 120.0 . .
C702 C703 C704 120.6(9) . .
C702 C703 H703 119.7 . .
C704 C703 H703 119.7 . .
C700 C701 C702 119.7(9) . .
C700 C701 H701 120.1 . .
C702 C701 H701 120.1 . .
C701 C700 C705 120.1(9) . .
C701 C700 H700 119.9 . .
C705 C700 H700 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O12 1.898(4) .
Fe1 O8 2.009(6) .
Fe1 O10 2.013(6) .
Fe1 O3 2.016(6) .
Fe1 O4 2.023(6) 2
Fe1 O11 2.083(6) .
Fe2 O12 1.882(9) .
Fe2 O7 2.006(6) .
Fe2 O7 2.006(6) 2
Fe2 O9 2.019(6) 2
Fe2 O9 2.019(6) .
Fe2 O13 2.146(10) .
O2 C18 1.373(11) .
O2 C17 1.385(10) .
O1 C10 1.385(11) .
O1 C16 1.388(11) .
O1 Na1 2.711(12) .
O5 C44 1.376(11) .
O5 C42 1.406(11) .
O9 C65 1.265(11) .
O3 C36 1.262(11) .
O10 C65 1.258(11) .
O6 C45 1.353(11) .
O6 C47 1.398(12) .
O8 C64 1.243(11) .
N2 C45 1.302(11) .
N2 C46 1.402(12) .
O7 C64 1.261(11) .
C46 C51 1.395(13) .
C46 C47 1.401(13) .
C20 C21 1.387(12) .
C20 C19 1.388(13) .
C20 C36 1.507(13) .
N1 C17 1.286(12) .
N1 C19 1.414(11) .
C42 C37 1.328(14) .
C42 C41 1.405(14) .
C23 C22 1.382(12) .
C23 C18 1.384(12) .
C23 C24 1.453(13) .
C18 C19 1.378(12) .
C30 C35 1.367(13) .
C30 C31 1.376(13) .
C30 C21 1.508(13) .
C16 C15 1.344(14) .
C16 C17 1.421(14) .
C9 C14 1.364(14) .
C9 C10 1.384(13) .
C9 C8 1.537(14) .
C43 C44 1.362(13) .
C43 C41 1.413(15) .
C43 H43 0.9500 .
C79 C84 1.386(14) .
C79 C80 1.394(13) .
C79 C66 1.508(14) .
C21 C22 1.415(12) .
C8 C7 1.511(15) .
C8 C37 1.516(15) .
C8 H8 1.0000 .
C50 C49 1.394(13) .
C50 C51 1.422(13) .
C50 C58 1.505(14) .
C22 H22 0.9500 .
C73 C74 1.386(15) .
C73 C78 1.394(14) .
C73 C66 1.529(14) .
C31 C32 1.364(13) .
C31 H31 0.9500 .
C34 C33 1.365(14) .
C34 C35 1.393(13) .
C34 H34 0.9500 .
C11 C10 1.378(14) .
C11 C12 1.390(15) .
C11 C15 1.437(14) .
C24 C25 1.378(15) .
C24 C29 1.393(14) .
C51 C64 1.487(13) .
C45 C44 1.423(14) .
C58 C63 1.351(14) .
C58 C59 1.389(15) .
C41 C40 1.398(15) .
C72 C67 1.386(14) .
C72 C71 1.410(14) .
C72 H72 0.9500 .
C1 C2 1.513(17) .
C1 C38 1.514(16) .
C1 C14 1.540(14) .
C1 H1 1.0000 .
C77 C76 1.338(16) .
C77 C78 1.402(15) .
C77 H77 0.9500 .
C68 C67 1.368(13) .
C68 C69 1.396(14) .
C68 H68 0.9500 .
C15 H15 0.9500 .
C29 C28 1.384(15) .
C29 H29 0.9500 .
C38 C39 1.387(16) .
C38 C37 1.400(14) .
C33 C32 1.385(15) .
C33 H33 0.9500 .
C25 C26 1.355(16) .
C25 H25 0.9500 .
C52 C57 1.350(16) .
C52 C53 1.380(18) .
C52 C48 1.503(14) .
C67 C66 1.551(13) .
C69 C70 1.320(14) .
C69 H69 0.9500 .
C49 C48 1.391(14) .
C49 H49 0.9500 .
C36 O4 1.239(11) .
C65 C66 1.541(13) .
C35 H35 0.9500 .
C80 C81 1.386(14) .
C80 H80 0.9500 .
C32 H32 0.9500 .
C12 C13 1.369(15) .
C12 H12 0.9500 .
C78 H78 0.9500 .
C40 C39 1.346(16) .
C40 H40 0.9500 .
C71 C70 1.391(15) .
C71 H71 0.9500 .
C47 C48 1.342(14) .
C84 C83 1.383(15) .
C84 H84 0.9500 .
C14 C13 1.379(15) .
C2 C3 1.387(16) .
C2 C7 1.399(15) .
C7 C6 1.347(15) .
C70 H70 0.9500 .
C13 H13 0.9500 .
C6 C5 1.404(15) .
C6 H6 0.9500 .
C59 C60 1.378(16) .
C59 H59 0.9500 .
C62 C61 1.392(17) .
C62 C63 1.398(16) .
C62 H62 0.9500 .
C39 H39 0.9500 .
C75 C74 1.342(15) .
C75 C76 1.371(16) .
C75 H75 0.9500 .
C3 C4 1.343(18) .
C3 H3 0.9500 .
C53 C54 1.414(18) .
C53 H53 0.9500 .
C82 C81 1.346(15) .
C82 C83 1.407(15) .
C82 H82 0.9500 .
C4 C5 1.390(18) .
C4 H4 0.9500 .
C76 H76 0.9500 .
C57 C56 1.381(16) .
C57 H57 0.9500 .
C81 H81 0.9500 .
C28 C27 1.333(17) .
C28 H28 0.9500 .
C56 C55 1.35(2) .
C56 H56 0.9500 .
C63 H63 0.9500 .
C83 H83 0.9500 .
C26 C27 1.363(18) .
C26 H26 0.9500 .
C74 H74 0.9500 .
C27 H27 0.9500 .
C61 C60 1.350(17) .
C61 H61 0.9500 .
C60 H60 0.9500 .
C55 C54 1.30(2) .
C55 H55 0.9500 .
C5 H5 0.9500 .
C54 H54 0.9500 .
O12 Fe1 1.897(4) 2
O4 Fe1 2.023(6) 2
O4 Na1 2.771(12) 2
O11 Na1 2.654(13) .
Na1 O4 2.771(12) 2
S1 O14 1.470(13) .
S1 O16 1.498(15) .
S1 O15 1.514(15) .
S1 C85 1.54(3) .
C85 F1 1.366(18) .
C85 F3 1.397(18) .
C85 F2 1.420(19) .
C86 C91 1.373(12) .
C86 C87 1.375(11) .
C86 H86 0.9500 .
C87 C88 1.370(12) .
C87 H87 0.9500 .
C88 C89 1.387(17) .
C88 H88 0.9500 .
C89 C90 1.371(12) .
C89 H89 0.9500 .
C90 C91 1.374(12) .
C90 H90 0.9500 .
C91 H91 0.9500 .
C805 C800 1.29(2) .
C805 C804 1.30(2) .
C805 H805 0.9500 .
C802 C803 1.29(2) .
C802 C801 1.29(2) .
C802 H802 0.9500 .
C803 C804 1.28(2) .
C803 H803 0.9500 .
C804 H804 0.9500 .
C801 C800 1.29(2) .
C801 H801 0.9500 .
C800 H800 0.9500 .
C903 C902 1.338(17) .
C903 C904 1.343(17) .
C903 H903 0.9500 .
C902 C901 1.335(17) .
C902 H902 0.9500 .
C904 C905 1.344(17) .
C904 H904 0.9500 .
C905 C900 1.337(17) .
C905 H905 0.9500 .
C901 C900 1.340(17) .
C901 H901 0.9500 .
C900 H900 0.9500 .
C400 C401 1.23(3) .
C400 H40A 0.9800 .
C400 H40B 0.9800 .
C400 H40C 0.9800 .
C401 C402 1.25(3) .
C401 H40D 0.9900 .
C401 H40E 0.9900 .
C402 C403 1.23(3) .
C402 H40F 0.9900 .
C402 H40G 0.9900 .
C403 C404 1.25(3) .
C403 H40H 0.9900 .
C403 H40I 0.9900 .
C404 H40J 0.9800 .
C404 H40K 0.9800 .
C404 H40L 0.9800 .
C704 C705 1.343(12) .
C704 C703 1.347(12) .
C704 H704 0.9500 .
C702 C703 1.336(12) .
C702 C701 1.341(12) .
C702 H702 0.9500 .
C705 C700 1.355(12) .
C705 H705 0.9500 .
C703 H703 0.9500 .
C701 C700 1.336(12) .
C701 H701 0.9500 .
C700 H700 0.9500 .
