#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:26:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179328 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/25/4322501.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_4322501
loop_
_publ_author_name
'Ronald J. Cross'
'Louis J. Farrugia'
'Duncan R. McArthur'
'Robert D. Peacock'
'Douglas S. C. Taylor'
_publ_section_title
;
 Syntheses, Crystal Structures, and CD Spectra of Simple Heterobimetallic
 Transition Metal Binaphtholates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5698
_journal_page_last               5702
_journal_paper_doi               10.1021/ic990414x
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C72 H68 Fe Na3 O10'
_chemical_formula_weight         1218.08
_chemical_name_systematic
;
 
 
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.086(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3256(10)
_cell_length_b                   20.735(3)
_cell_length_c                   13.5741(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.66
_cell_measurement_theta_min      11.11
_cell_volume                     3187.1(6)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1992)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       'non-profiled 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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8404
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        11
_diffrn_standards_interval_time  120
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0703P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                4499
_reflns_number_total             7308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990414x_1.cif
_cod_data_source_block           pr3-Na3[Fe(binol)3].3Et2O.H20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3187.1(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4322501
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.73914(5) 0.26876(4) 0.79366(4) 0.03989(18) Uani 1 d . . .
Na1 Na 0.6509(4) 0.32248(17) 1.00181(18) 0.1332(15) Uani 1 d . . .
Na2 Na 0.8651(2) 0.36992(14) 0.65177(18) 0.0860(9) Uani 1 d . . .
Na3 Na 0.6766(3) 0.12672(16) 0.7009(3) 0.1180(13) Uani 1 d . . .
O1 O 0.7201(3) 0.29767(17) 0.6523(2) 0.0447(8) Uani 1 d . . .
O2 O 0.8345(3) 0.19400(17) 0.7410(2) 0.0453(9) Uani 1 d . . .
O3 O 0.7538(3) 0.24300(18) 0.9344(2) 0.0502(9) Uani 1 d . . .
O4 O 0.6011(3) 0.20945(18) 0.7847(2) 0.0449(9) Uani 1 d . . .
O5 O 0.6432(3) 0.34561(17) 0.8414(2) 0.0423(8) Uani 1 d . . .
O6 O 0.8819(3) 0.32628(17) 0.8033(2) 0.0429(8) Uani 1 d . . .
C111 C 0.7809(4) 0.2169(3) 0.5402(3) 0.0406(12) Uani 1 d . . .
C112 C 0.6950(4) 0.2561(3) 0.5802(3) 0.0415(13) Uani 1 d . . .
C113 C 0.5776(4) 0.2521(3) 0.5425(4) 0.0545(17) Uani 1 d . . .
H113 H 0.5200 0.2785 0.5692 0.065 Uiso 1 calc R . .
C114 C 0.5473(4) 0.2113(3) 0.4697(4) 0.0602(17) Uani 1 d . . .
H114 H 0.4697 0.2110 0.4459 0.072 Uiso 1 calc R . .
C115 C 0.6297(4) 0.1693(3) 0.4285(3) 0.0504(14) Uani 1 d . . .
C116 C 0.7488(4) 0.1720(3) 0.4642(3) 0.0429(12) Uani 1 d . . .
C117 C 0.8291(5) 0.1290(3) 0.4215(4) 0.0563(15) Uani 1 d . . .
H117 H 0.9067 0.1279 0.4451 0.068 Uiso 1 calc R . .
C118 C 0.7961(6) 0.0885(3) 0.3461(5) 0.0670(16) Uani 1 d . . .
H118 H 0.8523 0.0620 0.3178 0.080 Uiso 1 calc R . .
C119 C 0.6798(6) 0.0865(4) 0.3110(5) 0.0747(19) Uani 1 d . . .
H119 H 0.6579 0.0586 0.2601 0.090 Uiso 1 calc R . .
C120 C 0.5992(5) 0.1257(3) 0.3525(4) 0.0644(17) Uani 1 d . . .
H120 H 0.5212 0.1239 0.3301 0.077 Uiso 1 calc R . .
C121 C 0.9045(4) 0.2207(3) 0.5826(4) 0.0435(12) Uani 1 d . . .
C122 C 0.9234(4) 0.2076(2) 0.6804(4) 0.0422(12) Uani 1 d . . .
C123 C 1.0402(4) 0.2086(3) 0.7220(4) 0.0559(14) Uani 1 d . . .
H123 H 1.0528 0.1990 0.7883 0.067 Uiso 1 calc R . .
C124 C 1.1325(5) 0.2234(3) 0.6644(4) 0.0643(17) Uani 1 d . . .
H124 H 1.2084 0.2218 0.6916 0.077 Uiso 1 calc R . .
C125 C 1.1180(4) 0.2410(3) 0.5653(4) 0.0584(15) Uani 1 d . . .
C126 C 1.0016(4) 0.2400(3) 0.5228(4) 0.0453(12) Uani 1 d . . .
C127 C 0.9886(4) 0.2601(3) 0.4243(4) 0.0528(14) Uani 1 d . . .
H127 H 0.9136 0.2609 0.3952 0.063 Uiso 1 calc R . .
C128 C 1.0835(5) 0.2785(4) 0.3703(4) 0.0735(18) Uani 1 d . . .
H128 H 1.0725 0.2909 0.3049 0.088 Uiso 1 calc R . .
C129 C 1.1976(5) 0.2788(4) 0.4129(5) 0.078(2) Uani 1 d . . .
H129 H 1.2619 0.2916 0.3761 0.094 Uiso 1 calc R . .
C130 C 1.2130(4) 0.2606(4) 0.5064(5) 0.0720(19) Uani 1 d . . .
H130 H 1.2889 0.2607 0.5338 0.086 Uiso 1 calc R . .
C211 C 0.6393(5) 0.1494(3) 0.9692(4) 0.0440(12) Uani 1 d . . .
C212 C 0.7465(5) 0.1809(3) 0.9621(3) 0.0491(14) Uani 1 d . . .
C213 C 0.8534(5) 0.1477(3) 0.9880(4) 0.0621(16) Uani 1 d . . .
H213 H 0.9250 0.1690 0.9814 0.074 Uiso 1 calc R . .
C214 C 0.8538(5) 0.0874(4) 1.0211(5) 0.0698(19) Uani 1 d . . .
H214 H 0.9249 0.0681 1.0396 0.084 Uiso 1 calc R . .
C215 C 0.7470(5) 0.0522(3) 1.0285(4) 0.0574(15) Uani 1 d . . .
C216 C 0.6399(5) 0.0833(3) 1.0004(4) 0.0547(14) Uani 1 d . . .
C217 C 0.5358(5) 0.0451(3) 1.0045(5) 0.0665(17) Uani 1 d . . .
H217 H 0.4643 0.0629 0.9834 0.080 Uiso 1 calc R . .
C218 C 0.5377(7) -0.0162(3) 1.0381(6) 0.085(2) Uani 1 d . . .
H218 H 0.4677 -0.0396 1.0402 0.102 Uiso 1 calc R . .
C219 C 0.6415(8) -0.0446(4) 1.0693(6) 0.094(2) Uani 1 d . . .
H219 H 0.6409 -0.0860 1.0955 0.113 Uiso 1 calc R . .
C220 C 0.7434(7) -0.0124(4) 1.0618(6) 0.085(2) Uani 1 d . . .
H220 H 0.8137 -0.0330 1.0791 0.102 Uiso 1 calc R . .
C221 C 0.5286(4) 0.1851(3) 0.9445(3) 0.0413(12) Uani 1 d . . .
C222 C 0.5172(4) 0.2142(2) 0.8524(3) 0.0410(11) Uani 1 d . . .
C223 C 0.4132(4) 0.2492(3) 0.8270(4) 0.0527(15) Uani 1 d . . .
H223 H 0.4073 0.2694 0.7659 0.063 Uiso 1 calc R . .
C224 C 0.3221(4) 0.2536(3) 0.8903(4) 0.0562(16) Uani 1 d . . .
H224 H 0.2535 0.2752 0.8710 0.067 Uiso 1 calc R . .
C225 C 0.3306(4) 0.2262(3) 0.9840(4) 0.0499(13) Uani 1 d . . .
C226 C 0.4340(4) 0.1927(3) 1.0136(3) 0.0437(12) Uani 1 d . . .
C227 C 0.4401(5) 0.1675(3) 1.1091(4) 0.0577(15) Uani 1 d . . .
H227 H 0.5091 0.1473 1.1309 0.069 Uiso 1 calc R . .
C228 C 0.3460(6) 0.1720(4) 1.1716(4) 0.080(2) Uani 1 d . . .
H228 H 0.3517 0.1544 1.2345 0.096 Uiso 1 calc R . .
C229 C 0.2434(6) 0.2026(4) 1.1412(4) 0.088(2) Uani 1 d . . .
H229 H 0.1792 0.2044 1.1829 0.105 Uiso 1 calc R . .
C230 C 0.2363(5) 0.2297(3) 1.0512(4) 0.0670(17) Uani 1 d . . .
H230 H 0.1676 0.2515 1.0326 0.080 Uiso 1 calc R . .
C311 C 0.7541(4) 0.4411(3) 0.8122(3) 0.0422(13) Uani 1 d . . .
C312 C 0.6576(4) 0.4019(3) 0.7931(3) 0.0406(12) Uani 1 d . . .
C313 C 0.5733(5) 0.4193(3) 0.7199(4) 0.0538(14) Uani 1 d . . .
H313 H 0.5069 0.3937 0.7091 0.065 Uiso 1 calc R . .
C314 C 0.5887(6) 0.4733(3) 0.6651(4) 0.0628(17) Uani 1 d . . .
H314 H 0.5310 0.4847 0.6186 0.075 Uiso 1 calc R . .
C315 C 0.6882(6) 0.5120(3) 0.6764(4) 0.0592(16) Uani 1 d . . .
C316 C 0.7720(5) 0.4959(3) 0.7519(4) 0.0494(14) Uani 1 d . . .
C317 C 0.8757(5) 0.5364(3) 0.7626(5) 0.0624(16) Uani 1 d . . .
H317 H 0.9317 0.5281 0.8120 0.075 Uiso 1 calc R . .
C318 C 0.8905(6) 0.5872(3) 0.6992(6) 0.078(2) Uani 1 d . . .
H318 H 0.9578 0.6125 0.7064 0.094 Uiso 1 calc R . .
C319 C 0.8114(8) 0.6021(3) 0.6263(6) 0.088(3) Uani 1 d . . .
H319 H 0.8252 0.6369 0.5848 0.106 Uiso 1 calc R . .
C320 C 0.7115(7) 0.5659(4) 0.6145(5) 0.081(2) Uani 1 d . . .
H320 H 0.6574 0.5767 0.5648 0.097 Uiso 1 calc R . .
C321 C 0.8399(4) 0.4213(3) 0.8921(3) 0.0404(12) Uani 1 d . . .
C322 C 0.8988(4) 0.3631(3) 0.8822(4) 0.0446(12) Uani 1 d . . .
C323 C 0.9808(5) 0.3439(3) 0.9560(4) 0.0556(14) Uani 1 d . . .
H323 H 1.0224 0.3056 0.9482 0.067 Uiso 1 calc R . .
C324 C 1.0001(5) 0.3796(3) 1.0372(4) 0.0615(16) Uani 1 d . . .
H324 H 1.0543 0.3652 1.0846 0.074 Uiso 1 calc R . .
C325 C 0.9406(5) 0.4387(3) 1.0531(4) 0.0605(16) Uani 1 d . . .
C326 C 0.8596(4) 0.4597(3) 0.9784(4) 0.0434(12) Uani 1 d . . .
C327 C 0.8001(5) 0.5196(3) 0.9948(4) 0.0574(15) Uani 1 d . . .
H327 H 0.7469 0.5349 0.9473 0.069 Uiso 1 calc R . .
C328 C 0.8197(6) 0.5545(4) 1.0783(5) 0.0739(19) Uani 1 d . . .
H328 H 0.7791 0.5930 1.0875 0.089 Uiso 1 calc R . .
C329 C 0.9009(7) 0.5330(4) 1.1507(5) 0.085(2) Uani 1 d . . .
H329 H 0.9156 0.5576 1.2069 0.102 Uiso 1 calc R . .
C330 C 0.9572(6) 0.4765(4) 1.1381(5) 0.079(2) Uani 1 d . . .
H330 H 1.0088 0.4620 1.1873 0.095 Uiso 1 calc R . .
O400 O 0.9807(7) 0.4223(3) 0.5483(5) 0.126(2) Uani 1 d . . .
C401 C 1.1011(15) 0.4289(7) 0.5717(12) 0.197(9) Uani 1 d . . .
H40A H 1.1247 0.4732 0.5606 0.236 Uiso 1 calc R . .
H40B H 1.1463 0.4017 0.5282 0.236 Uiso 1 calc R . .
C402 C 1.1282(10) 0.4115(7) 0.6734(13) 0.179(6) Uani 1 d . . .
H40C H 1.2099 0.4204 0.6880 0.214 Uiso 1 calc R . .
H40D H 1.1131 0.3664 0.6829 0.214 Uiso 1 calc R . .
H40E H 1.0796 0.4362 0.7166 0.214 Uiso 1 calc R . .
C403 C 0.9475(19) 0.4448(9) 0.4539(10) 0.218(11) Uani 1 d . . .
H40F H 0.9962 0.4249 0.4043 0.262 Uiso 1 calc R . .
H40G H 0.9579 0.4912 0.4503 0.262 Uiso 1 calc R . .
C404 C 0.8241(17) 0.4283(11) 0.4365(13) 0.243(12) Uani 1 d . . .
H40H H 0.7957 0.4494 0.3778 0.292 Uiso 1 calc R . .
H40I H 0.7785 0.4421 0.4915 0.292 Uiso 1 calc R . .
H40J H 0.8167 0.3824 0.4286 0.292 Uiso 1 calc R . .
O500 O 0.5395(8) 0.0506(4) 0.6614(8) 0.160(3) Uani 1 d . . .
C501 C 0.5355(15) 0.0019(11) 0.6134(11) 0.217(8) Uani 1 d . . .
H50A H 0.4770 0.0072 0.5609 0.261 Uiso 1 calc R . .
H50B H 0.5095 -0.0331 0.6551 0.261 Uiso 1 calc R . .
C502 C 0.6442(10) -0.0154(8) 0.5715(9) 0.190(7) Uani 1 d . . .
H50C H 0.6371 -0.0572 0.5415 0.228 Uiso 1 calc R . .
H50D H 0.7046 -0.0166 0.6221 0.228 Uiso 1 calc R . .
H50E H 0.6649 0.0158 0.5225 0.228 Uiso 1 calc R . .
C503 C 0.4182(12) 0.0612(10) 0.7221(14) 0.209(7) Uani 1 d . . .
H50F H 0.3733 0.0215 0.7261 0.251 Uiso 1 calc R . .
H50G H 0.4350 0.0768 0.7883 0.251 Uiso 1 calc R . .
C504 C 0.3638(16) 0.1025(7) 0.6723(12) 0.196(8) Uani 1 d . . .
H50H H 0.3214 0.1306 0.7154 0.235 Uiso 1 calc R . .
H50I H 0.3093 0.0815 0.6279 0.235 Uiso 1 calc R . .
H50J H 0.4191 0.1274 0.6352 0.235 Uiso 1 calc R . .
O600 O 0.6355(10) 0.3219(5) 1.1675(5) 0.175(4) Uani 1 d . . .
C601 C 0.718(2) 0.2817(12) 1.2265(10) 0.261(11) Uani 1 d . . .
H60A H 0.7387 0.3051 1.2862 0.313 Uiso 1 calc R . .
H60B H 0.6765 0.2429 1.2460 0.313 Uiso 1 calc R . .
C602 C 0.8096(15) 0.2655(13) 1.1867(9) 0.255(12) Uani 1 d . . .
H60C H 0.7925 0.2329 1.1383 0.306 Uiso 1 calc R . .
H60D H 0.8639 0.2486 1.2354 0.306 Uiso 1 calc R . .
H60E H 0.8441 0.3022 1.1553 0.306 Uiso 1 calc R . .
C603 C 0.536(3) 0.3352(16) 1.2220(12) 0.341(18) Uani 1 d . . .
H60F H 0.5118 0.2964 1.2564 0.410 Uiso 1 calc R . .
H60G H 0.5550 0.3677 1.2711 0.410 Uiso 1 calc R . .
C604 C 0.4415(17) 0.3570(10) 1.1640(14) 0.249(10) Uani 1 d . . .
H60H H 0.4571 0.4002 1.1425 0.298 Uiso 1 calc R . .
H60I H 0.3707 0.3564 1.2017 0.298 Uiso 1 calc R . .
H60J H 0.4318 0.3294 1.1076 0.298 Uiso 1 calc R . .
O700 O 0.7952(8) 0.0553(5) 0.7805(7) 0.198(4) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Fe1 O4 86.79(14) . . ?
O3 Fe1 O6 92.54(14) . . ?
O4 Fe1 O6 178.21(16) . . ?
O3 Fe1 O1 177.82(16) . . ?
O4 Fe1 O1 93.21(13) . . ?
O6 Fe1 O1 87.52(13) . . ?
O3 Fe1 O2 95.63(14) . . ?
O4 Fe1 O2 85.95(14) . . ?
O6 Fe1 O2 92.47(14) . . ?
O1 Fe1 O2 86.55(14) . . ?
O3 Fe1 O5 86.56(14) . . ?
O4 Fe1 O5 94.56(14) . . ?
O6 Fe1 O5 87.05(13) . . ?
O1 Fe1 O5 91.26(13) . . ?
O2 Fe1 O5 177.78(14) . . ?
O3 Fe1 Na2 136.40(12) . . ?
O4 Fe1 Na2 136.58(10) . . ?
O6 Fe1 Na2 44.26(10) . . ?
O1 Fe1 Na2 43.45(11) . . ?
O2 Fe1 Na2 92.43(11) . . ?
O5 Fe1 Na2 85.71(11) . . ?
O3 Fe1 Na1 43.10(12) . . ?
O4 Fe1 Na1 90.62(13) . . ?
O6 Fe1 Na1 90.02(13) . . ?
O1 Fe1 Na1 134.72(11) . . ?
O2 Fe1 Na1 138.73(11) . . ?
O5 Fe1 Na1 43.46(10) . . ?
Na2 Fe1 Na1 116.83(9) . . ?
O3 Fe1 Na3 98.14(14) . . ?
O4 Fe1 Na3 42.04(11) . . ?
O6 Fe1 Na3 136.53(11) . . ?
O1 Fe1 Na3 83.28(13) . . ?
O2 Fe1 Na3 44.74(11) . . ?
O5 Fe1 Na3 135.36(11) . . ?
Na2 Fe1 Na3 116.96(9) . . ?
Na1 Fe1 Na3 125.53(10) . . ?
O3 Na1 O5 76.65(15) . . ?
O3 Na1 O600 117.1(3) . . ?
O5 Na1 O600 166.2(3) . . ?
O3 Na1 Fe1 37.63(10) . . ?
O5 Na1 Fe1 39.02(10) . . ?
O600 Na1 Fe1 154.8(3) . . ?
O400 Na2 O1 140.9(3) . . ?
O400 Na2 O6 137.1(3) . . ?
O1 Na2 O6 77.06(13) . . ?
O400 Na2 Fe1 167.2(2) . . ?
O1 Na2 Fe1 38.64(9) . . ?
O6 Na2 Fe1 38.57(9) . . ?
O4 Na3 O700 119.2(3) . . ?
O4 Na3 O500 112.8(3) . . ?
O700 Na3 O500 93.1(4) . . ?
O4 Na3 O2 73.77(15) . . ?
O700 Na3 O2 80.4(3) . . ?
O500 Na3 O2 172.7(3) . . ?
O4 Na3 Fe1 36.57(9) . . ?
O700 Na3 Fe1 106.4(3) . . ?
O500 Na3 Fe1 149.0(3) . . ?
O2 Na3 Fe1 37.87(9) . . ?
C112 O1 Fe1 121.6(3) . . ?
C112 O1 Na2 125.6(3) . . ?
Fe1 O1 Na2 97.91(15) . . ?
C122 O2 Fe1 117.8(3) . . ?
C122 O2 Na3 124.4(3) . . ?
Fe1 O2 Na3 97.39(15) . . ?
C212 O3 Fe1 121.4(3) . . ?
C212 O3 Na1 124.0(3) . . ?
Fe1 O3 Na1 99.27(17) . . ?
C222 O4 Fe1 118.6(3) . . ?
C222 O4 Na3 133.6(3) . . ?
Fe1 O4 Na3 101.38(15) . . ?
C312 O5 Fe1 116.8(3) . . ?
C312 O5 Na1 131.1(3) . . ?
Fe1 O5 Na1 97.51(16) . . ?
C322 O6 Fe1 119.8(3) . . ?
C322 O6 Na2 121.0(3) . . ?
Fe1 O6 Na2 97.17(15) . . ?
C112 C111 C116 119.5(4) . . ?
C112 C111 C121 118.3(4) . . ?
C116 C111 C121 122.2(4) . . ?
O1 C112 C111 121.7(4) . . ?
O1 C112 C113 119.3(4) . . ?
C111 C112 C113 119.0(5) . . ?
C114 C113 C112 121.9(5) . . ?
C113 C114 C115 121.5(4) . . ?
C114 C115 C120 122.3(5) . . ?
C114 C115 C116 118.2(5) . . ?
C120 C115 C116 119.4(5) . . ?
C117 C116 C115 116.8(5) . . ?
C117 C116 C111 123.5(4) . . ?
C115 C116 C111 119.8(4) . . ?
C118 C117 C116 121.8(6) . . ?
C117 C118 C119 121.1(6) . . ?
C120 C119 C118 118.7(6) . . ?
C119 C120 C115 122.1(5) . . ?
C122 C121 C126 119.7(4) . . ?
C122 C121 C111 119.2(4) . . ?
C126 C121 C111 121.0(4) . . ?
O2 C122 C121 122.1(4) . . ?
O2 C122 C123 117.4(4) . . ?
C121 C122 C123 120.6(4) . . ?
C124 C123 C122 119.6(5) . . ?
C123 C124 C125 122.5(5) . . ?
C124 C125 C130 122.9(5) . . ?
C124 C125 C126 118.3(5) . . ?
C130 C125 C126 118.8(6) . . ?
C127 C126 C125 117.3(4) . . ?
C127 C126 C121 123.6(4) . . ?
C125 C126 C121 119.1(5) . . ?
C128 C127 C126 121.6(5) . . ?
C127 C128 C129 120.4(6) . . ?
C130 C129 C128 119.6(5) . . ?
C129 C130 C125 122.2(5) . . ?
C212 C211 C216 118.2(5) . . ?
C212 C211 C221 119.1(5) . . ?
C216 C211 C221 122.7(5) . . ?
O3 C212 C211 122.0(5) . . ?
O3 C212 C213 118.3(5) . . ?
C211 C212 C213 119.6(5) . . ?
C214 C213 C212 122.3(6) . . ?
C213 C214 C215 120.8(6) . . ?
C214 C215 C216 118.2(5) . . ?
C214 C215 C220 122.7(6) . . ?
C216 C215 C220 119.1(6) . . ?
C215 C216 C217 116.2(5) . . ?
C215 C216 C211 120.9(5) . . ?
C217 C216 C211 122.9(5) . . ?
C218 C217 C216 121.9(7) . . ?
C217 C218 C219 121.0(7) . . ?
C220 C219 C218 119.8(7) . . ?
C219 C220 C215 121.7(7) . . ?
C222 C221 C226 118.5(4) . . ?
C222 C221 C211 118.8(4) . . ?
C226 C221 C211 122.7(4) . . ?
O4 C222 C221 122.0(4) . . ?
O4 C222 C223 117.9(4) . . ?
C221 C222 C223 120.1(4) . . ?
C224 C223 C222 121.2(5) . . ?
C223 C224 C225 120.6(5) . . ?
C224 C225 C226 120.1(4) . . ?
C224 C225 C230 121.7(5) . . ?
C226 C225 C230 118.2(5) . . ?
C227 C226 C225 118.2(4) . . ?
C227 C226 C221 122.4(4) . . ?
C225 C226 C221 119.3(4) . . ?
C228 C227 C226 121.4(5) . . ?
C227 C228 C229 120.3(5) . . ?
C230 C229 C228 119.9(5) . . ?
C229 C230 C225 121.9(5) . . ?
C312 C311 C316 119.0(5) . . ?
C312 C311 C321 118.2(5) . . ?
C316 C311 C321 122.6(5) . . ?
O5 C312 C311 121.3(4) . . ?
O5 C312 C313 118.4(5) . . ?
C311 C312 C313 120.2(5) . . ?
C314 C313 C312 120.3(6) . . ?
C313 C314 C315 121.9(5) . . ?
C314 C315 C316 118.3(5) . . ?
C314 C315 C320 123.1(6) . . ?
C316 C315 C320 118.6(7) . . ?
C311 C316 C315 120.1(5) . . ?
C311 C316 C317 122.1(5) . . ?
C315 C316 C317 117.7(5) . . ?
C318 C317 C316 119.3(6) . . ?
C319 C318 C317 123.1(7) . . ?
C318 C319 C320 119.6(6) . . ?
C319 C320 C315 121.6(7) . . ?
C322 C321 C326 119.7(4) . . ?
C322 C321 C311 118.4(4) . . ?
C326 C321 C311 121.9(4) . . ?
O6 C322 C321 121.1(4) . . ?
O6 C322 C323 119.6(5) . . ?
C321 C322 C323 119.3(5) . . ?
C324 C323 C322 121.4(5) . . ?
C323 C324 C325 122.1(5) . . ?
C330 C325 C324 123.4(6) . . ?
C330 C325 C326 119.3(6) . . ?
C324 C325 C326 117.3(5) . . ?
C325 C326 C327 117.0(5) . . ?
C325 C326 C321 120.1(5) . . ?
C327 C326 C321 122.9(5) . . ?
C328 C327 C326 121.4(6) . . ?
C327 C328 C329 120.5(6) . . ?
C330 C329 C328 119.5(6) . . ?
C329 C330 C325 122.3(6) . . ?
C401 O400 C403 114.5(11) . . ?
C401 O400 Na2 119.2(8) . . ?
C403 O400 Na2 126.0(10) . . ?
O400 C401 C402 112.2(10) . . ?
O400 C403 C404 108.0(13) . . ?
C501 O500 C503 111.4(13) . . ?
C501 O500 Na3 136.9(11) . . ?
C503 O500 Na3 111.4(8) . . ?
O500 C501 C502 114.1(17) . . ?
C504 C503 O500 103.4(17) . . ?
C603 O600 C601 109.6(13) . . ?
C603 O600 Na1 127.4(11) . . ?
C601 O600 Na1 118.9(9) . . ?
C602 C601 O600 116.6(14) . . ?
C604 C603 O600 112.7(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O3 1.988(3) . ?
Fe1 O4 1.991(3) . ?
Fe1 O6 2.012(3) . ?
Fe1 O1 2.018(3) . ?
Fe1 O2 2.027(3) . ?
Fe1 O5 2.041(3) . ?
Fe1 Na2 3.201(2) . ?
Fe1 Na1 3.214(3) . ?
Fe1 Na3 3.275(3) . ?
Na1 O3 2.225(5) . ?
Na1 O5 2.230(4) . ?
Na1 O600 2.259(7) . ?
Na2 O400 2.221(6) . ?
Na2 O1 2.223(4) . ?
Na2 O6 2.252(4) . ?
Na3 O4 2.237(5) . ?
Na3 O700 2.260(10) . ?
Na3 O500 2.272(8) . ?
Na3 O2 2.325(5) . ?
O1 C112 1.331(6) . ?
O2 C122 1.343(6) . ?
O3 C212 1.344(7) . ?
O4 C222 1.338(5) . ?
O5 C312 1.351(6) . ?
O6 C322 1.327(6) . ?
C111 C112 1.387(7) . ?
C111 C116 1.432(7) . ?
C111 C121 1.505(6) . ?
C112 C113 1.418(6) . ?
C113 C114 1.340(8) . ?
C114 C115 1.401(8) . ?
C115 C120 1.410(8) . ?
C115 C116 1.425(7) . ?
C116 C117 1.407(7) . ?
C117 C118 1.370(8) . ?
C118 C119 1.392(8) . ?
C119 C120 1.354(9) . ?
C121 C122 1.367(7) . ?
C121 C126 1.436(7) . ?
C122 C123 1.428(6) . ?
C123 C124 1.352(8) . ?
C124 C125 1.400(8) . ?
C125 C130 1.412(8) . ?
C125 C126 1.429(7) . ?
C126 C127 1.405(7) . ?
C127 C128 1.367(7) . ?
C128 C129 1.406(8) . ?
C129 C130 1.332(9) . ?
C211 C212 1.384(7) . ?
C211 C216 1.435(8) . ?
C211 C221 1.488(7) . ?
C212 C213 1.431(8) . ?
C213 C214 1.329(9) . ?
C214 C215 1.418(9) . ?
C215 C216 1.420(8) . ?
C215 C220 1.414(9) . ?
C216 C217 1.423(8) . ?
C217 C218 1.351(9) . ?
C218 C219 1.374(10) . ?
C219 C220 1.339(10) . ?
C221 C222 1.393(7) . ?
C221 C226 1.446(6) . ?
C222 C223 1.421(7) . ?
C223 C224 1.357(7) . ?
C224 C225 1.396(7) . ?
C225 C226 1.413(7) . ?
C225 C230 1.420(7) . ?
C226 C227 1.399(7) . ?
C227 C228 1.377(8) . ?
C228 C229 1.380(8) . ?
C229 C230 1.346(8) . ?
C311 C312 1.382(7) . ?
C311 C316 1.417(7) . ?
C311 C321 1.500(7) . ?
C312 C313 1.412(7) . ?
C313 C314 1.357(8) . ?
C314 C315 1.389(9) . ?
C315 C316 1.424(8) . ?
C315 C320 1.427(9) . ?
C316 C317 1.449(8) . ?
C317 C318 1.371(9) . ?
C318 C319 1.357(10) . ?
C319 C320 1.364(10) . ?
C321 C322 1.386(7) . ?
C321 C326 1.431(7) . ?
C322 C323 1.410(7) . ?
C323 C324 1.343(8) . ?
C324 C325 1.417(9) . ?
C325 C330 1.404(9) . ?
C325 C326 1.423(7) . ?
C326 C327 1.431(8) . ?
C327 C328 1.360(8) . ?
C328 C329 1.406(9) . ?
C329 C330 1.346(10) . ?
O400 C401 1.401(17) . ?
O400 C403 1.409(16) . ?
C401 C402 1.455(19) . ?
C403 C404 1.45(2) . ?
O500 C501 1.201(19) . ?
O500 C503 1.631(17) . ?
C501 C502 1.413(17) . ?
C503 C504 1.246(18) . ?
O600 C603 1.39(3) . ?
O600 C601 1.476(18) . ?
C601 C602 1.23(2) . ?
C603 C604 1.39(2) . ?
