#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:44:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180094 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/40/7054060.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_7054060
loop_
_publ_author_name
'Abhervé, Alexandre'
'Clemente-Juan, Juan Modesto'
'Clemente-León, Miguel'
'Coronado, Eugenio'
'Boonmak, Jaursup'
'Youngme, Sujittra'
_publ_section_title
;
 Tuning the nuclearity of iron(iii) polynuclear clusters by using
 tetradentate Schiff-base ligands
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2105
_journal_paper_doi               10.1039/c3nj01516e
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C93.5 H142 F3 Fe6.5 N46.5 O15 S10.5'
_chemical_formula_weight         2914.11
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 119.372(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   45.2573(13)
_cell_length_b                   27.5089(6)
_cell_length_c                   28.4547(9)
_cell_measurement_reflns_used    20892
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.1500
_cell_measurement_theta_min      3.0610
_cell_volume                     30871.7(19)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'SuperNova, Single source at offset, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            260859
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_min         2.955
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       prism
_exptl_crystal_F_000             12036
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_platon_squeeze_details
;
The subroutine SQUEEZE from PLATON was used to remove the diffracting component of disordered solvents resulting in two voids of ca. 4163 Angstrom3 and 675 electrons/cell plus eight smaller voids of less than 25 Angstrom3 and 5 electrons/cell omitted. This corresponds to ca. 9 CH3OH + 1 H2O molecules per asymmetric unit. The contribution of these molecules has been included in the unit cell contents used in the refinement.
;
_refine_diff_density_max         2.251
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         31587
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.1149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3198
_refine_ls_wR_factor_ref         0.3644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16529
_reflns_number_total             31587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3nj01516e2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        30871.7(18)
_cod_database_code               7054060
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.946
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.06894(15) 0.3916(2) 0.2277(2) 0.0471(15) Uani 1 1 d . . . . .
H1 H 0.0734 0.3580 0.2359 0.056 Uiso 1 1 calc R U . . .
C2 C 0.04294(17) 0.4626(3) 0.2114(3) 0.0553(17) Uani 1 1 d . . . . .
C3 C 0.0189(2) 0.4999(3) 0.2066(4) 0.083(3) Uani 1 1 d . . . . .
H3A H -0.0032 0.4850 0.1954 0.125 Uiso 1 1 calc R U . . .
H3B H 0.0167 0.5240 0.1797 0.125 Uiso 1 1 calc R U . . .
H3C H 0.0270 0.5160 0.2416 0.125 Uiso 1 1 calc R U . . .
C4 C 0.07236(17) 0.4658(2) 0.2069(2) 0.0499(15) Uani 1 1 d . . . . .
C5 C 0.08711(18) 0.5043(2) 0.1925(3) 0.0520(16) Uani 1 1 d . . . . .
H5 H 0.0772 0.5358 0.1851 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1289(2) 0.5347(3) 0.1730(3) 0.0598(18) Uani 1 1 d . . . . .
H6A H 0.1539 0.5325 0.1940 0.072 Uiso 1 1 calc R U . . .
H6B H 0.1221 0.5667 0.1806 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1175(2) 0.5310(3) 0.1139(3) 0.065(2) Uani 1 1 d . . . . .
H7A H 0.1270 0.5586 0.1031 0.078 Uiso 1 1 calc R U . . .
H7B H 0.0925 0.5330 0.0929 0.078 Uiso 1 1 calc R U . . .
C8 C 0.1568(2) 0.4830(4) 0.1001(4) 0.083(3) Uani 1 1 d . . . . .
H8 H 0.1699 0.5117 0.1062 0.100 Uiso 1 1 calc R U . . .
C9 C 0.1676(2) 0.4377(4) 0.0895(4) 0.083(3) Uani 1 1 d . . . . .
C10 C 0.1973(3) 0.4224(6) 0.0892(6) 0.135(5) Uani 1 1 d . . . . .
C11 C 0.2269(3) 0.4519(6) 0.0936(9) 0.211(9) Uani 1 1 d . . . . .
H11A H 0.2448 0.4533 0.1314 0.316 Uiso 1 1 calc R U . . .
H11B H 0.2192 0.4850 0.0804 0.316 Uiso 1 1 calc R U . . .
H11C H 0.2357 0.4366 0.0719 0.316 Uiso 1 1 calc R U . . .
C12 C 0.1642(2) 0.3597(4) 0.0758(4) 0.086(3) Uani 1 1 d . . . . .
H12 H 0.1563 0.3271 0.0698 0.103 Uiso 1 1 calc R U . . .
C13 C 0.0832(2) 0.4699(3) -0.0327(3) 0.0642(19) Uani 1 1 d . . . . .
H13 H 0.0936 0.5006 -0.0197 0.077 Uiso 1 1 calc R U . . .
C14 C 0.0545(2) 0.4103(3) -0.0900(3) 0.065(2) Uani 1 1 d . . . . .
C15 C 0.0367(3) 0.3855(3) -0.1414(3) 0.098(3) Uani 1 1 d . . . . .
H15A H 0.0134 0.3976 -0.1615 0.147 Uiso 1 1 calc R U . . .
H15B H 0.0364 0.3505 -0.1353 0.147 Uiso 1 1 calc R U . . .
H15C H 0.0483 0.3915 -0.1622 0.147 Uiso 1 1 calc R U . . .
C16 C 0.06668(16) 0.3959(2) -0.0362(3) 0.0496(15) Uani 1 1 d . . . . .
C17 C 0.06530(16) 0.3513(2) -0.0117(3) 0.0456(14) Uani 1 1 d . . . . .
H17 H 0.0540 0.3237 -0.0331 0.055 Uiso 1 1 calc R U . . .
C18 C 0.08056(17) 0.3033(2) 0.0665(3) 0.0543(17) Uani 1 1 d . . . . .
H18A H 0.1045 0.2950 0.0920 0.065 Uiso 1 1 calc R U . . .
H18B H 0.0711 0.2770 0.0392 0.065 Uiso 1 1 calc R U . . .
C19 C 0.06126(16) 0.3053(3) 0.0965(2) 0.0521(16) Uani 1 1 d . . . . .
H19A H 0.0699 0.2800 0.1248 0.063 Uiso 1 1 calc R U . . .
H19B H 0.0650 0.3373 0.1144 0.063 Uiso 1 1 calc R U . . .
C20 C 0.00250(18) 0.3306(2) 0.0547(2) 0.0525(17) Uani 1 1 d . . . . .
H20 H 0.0096 0.3612 0.0722 0.063 Uiso 1 1 calc R U . . .
C21 C -0.03142(18) 0.3204(3) 0.0227(3) 0.0573(17) Uani 1 1 d . . . . .
C22 C -0.0619(2) 0.3459(3) 0.0087(3) 0.071(2) Uani 1 1 d . . . . .
C23 C -0.0679(3) 0.3945(3) 0.0230(4) 0.097(3) Uani 1 1 d . . . . .
H23A H -0.0919 0.3980 0.0124 0.146 Uiso 1 1 calc R U . . .
H23B H -0.0617 0.4189 0.0043 0.146 Uiso 1 1 calc R U . . .
H23C H -0.0540 0.3992 0.0621 0.146 Uiso 1 1 calc R U . . .
C24 C -0.07401(18) 0.2737(3) -0.0292(3) 0.067(2) Uani 1 1 d . . . . .
H24 H -0.0872 0.2469 -0.0497 0.081 Uiso 1 1 calc R U . . .
C25 C 0.00238(16) 0.2247(2) 0.1352(3) 0.0541(17) Uani 1 1 d . . . . .
H25 H 0.0165 0.2517 0.1534 0.065 Uiso 1 1 calc R U . . .
C26 C -0.03133(18) 0.1608(3) 0.1185(3) 0.0634(19) Uani 1 1 d . . . . .
C27 C -0.0512(2) 0.1238(3) 0.1277(4) 0.087(3) Uani 1 1 d . . . . .
H27A H -0.0722 0.1175 0.0939 0.131 Uiso 1 1 calc R U . . .
H27B H -0.0566 0.1353 0.1551 0.131 Uiso 1 1 calc R U . . .
H27C H -0.0379 0.0937 0.1401 0.131 Uiso 1 1 calc R U . . .
C28 C -0.02651(16) 0.1708(2) 0.0757(3) 0.064(2) Uani 1 1 d . . . . .
C29 C -0.03837(18) 0.1486(3) 0.0227(3) 0.062(2) Uani 1 1 d . . . . .
H29 H -0.0533 0.1216 0.0120 0.075 Uiso 1 1 calc R U . . .
C30 C -0.03952(19) 0.1417(3) -0.0617(4) 0.090(3) Uani 1 1 d . . . . .
H30A H -0.0424 0.1666 -0.0887 0.108 Uiso 1 1 calc R U . . .
H30B H -0.0618 0.1260 -0.0738 0.108 Uiso 1 1 calc R U . . .
C31 C -0.0147(2) 0.1039(4) -0.0593(5) 0.112(4) Uani 1 1 d . . . . .
H31A H -0.0129 0.0776 -0.0343 0.135 Uiso 1 1 calc R U . . .
H31B H -0.0232 0.0894 -0.0955 0.135 Uiso 1 1 calc R U . . .
C32 C 0.0269(3) 0.1353(5) -0.0766(5) 0.123(5) Uani 1 1 d . . . . .
H32 H 0.0120 0.1275 -0.1133 0.147 Uiso 1 1 calc R U . . .
C33 C 0.0578(4) 0.1585(7) -0.0605(6) 0.159(2) Uani 1 1 d . . . . .
C34 C 0.0738(3) 0.1802(7) -0.0873(6) 0.159(2) Uani 1 1 d . . . . .
C35 C 0.0635(3) 0.1786(6) -0.1453(5) 0.159(2) Uani 1 1 d . . . . .
H35A H 0.0519 0.2090 -0.1626 0.238 Uiso 1 1 calc R U . . .
H35B H 0.0481 0.1511 -0.1623 0.238 Uiso 1 1 calc R U . . .
H35C H 0.0836 0.1748 -0.1494 0.238 Uiso 1 1 calc R U . . .
C36 C 0.1050(4) 0.1898(6) -0.0003(6) 0.159(2) Uani 1 1 d . . . . .
H36 H 0.1241 0.1974 0.0336 0.190 Uiso 1 1 calc R U . . .
C37 C 0.0789(3) 0.0329(5) 0.0078(7) 0.198(4) Uani 1 1 d . . . . .
H37 H 0.0602 0.0281 -0.0273 0.237 Uiso 1 1 calc R U . . .
C38 C 0.1294(3) 0.0215(5) 0.0841(7) 0.198(4) Uani 1 1 d . . . . .
C39 C 0.1635(4) -0.0022(7) 0.1210(8) 0.270(13) Uani 1 1 d . . . . .
H39A H 0.1726 0.0106 0.1576 0.405 Uiso 1 1 calc R U . . .
H39B H 0.1793 0.0049 0.1077 0.405 Uiso 1 1 calc R U . . .
H39C H 0.1605 -0.0375 0.1214 0.405 Uiso 1 1 calc R U . . .
C40 C 0.1157(3) 0.0649(5) 0.0856(7) 0.198(4) Uani 1 1 d . . . . .
C41 C 0.1270(2) 0.1033(4) 0.1253(5) 0.123(5) Uani 1 1 d . . . . .
H41 H 0.1484 0.1017 0.1571 0.147 Uiso 1 1 calc R U . . .
C42 C 0.11710(19) 0.1798(3) 0.1553(3) 0.068(2) Uani 1 1 d . . . . .
H42A H 0.1182 0.2105 0.1381 0.081 Uiso 1 1 calc R U . . .
H42B H 0.1401 0.1727 0.1853 0.081 Uiso 1 1 calc R U . . .
C43 C 0.09356(17) 0.1864(2) 0.1776(3) 0.0572(18) Uani 1 1 d . . . . .
H43A H 0.0962 0.2196 0.1924 0.069 Uiso 1 1 calc R U . . .
H43B H 0.0699 0.1829 0.1480 0.069 Uiso 1 1 calc R U . . .
C44 C 0.0769(2) 0.1206(3) 0.2152(4) 0.095(3) Uani 1 1 d . . . . .
H44 H 0.0557 0.1206 0.1828 0.114 Uiso 1 1 calc R U . . .
C45 C 0.0820(3) 0.0883(3) 0.2552(5) 0.109(4) Uani 1 1 d . . . . .
C46 C 0.0609(4) 0.0555(6) 0.2620(8) 0.197(9) Uani 1 1 d . . . . .
C47 C 0.0232(4) 0.0400(8) 0.2269(10) 0.325(19) Uani 1 1 d . . . . .
H47A H 0.0177 0.0149 0.2459 0.488 Uiso 0.5 1 calc R U P . .
H47B H 0.0196 0.0271 0.1924 0.488 Uiso 0.5 1 calc R U P . .
H47C H 0.0085 0.0683 0.2203 0.488 Uiso 0.5 1 calc R U P . .
H47D H 0.0128 0.0586 0.1932 0.488 Uiso 0.5 1 calc R U P . .
H47E H 0.0109 0.0465 0.2467 0.488 Uiso 0.5 1 calc R U P . .
H47F H 0.0220 0.0052 0.2187 0.488 Uiso 0.5 1 calc R U P . .
C48 C 0.1108(3) 0.0626(4) 0.3385(5) 0.110(4) Uani 1 1 d . . . . .
H48 H 0.1281 0.0581 0.3748 0.132 Uiso 1 1 calc R U . . .
C49 C 0.08954(16) 0.2246(3) 0.3064(3) 0.0576(17) Uani 1 1 d . . . . .
H49 H 0.0758 0.2333 0.2696 0.069 Uiso 1 1 calc R U . . .
C50 C 0.1096(2) 0.2203(3) 0.3934(3) 0.076(2) Uani 1 1 d . . . . .
C51 C 0.1115(2) 0.2298(4) 0.4475(4) 0.094(3) Uani 1 1 d . . . . .
H51A H 0.1161 0.1992 0.4676 0.141 Uiso 1 1 calc R U . . .
H51B H 0.0900 0.2433 0.4416 0.141 Uiso 1 1 calc R U . . .
H51C H 0.1298 0.2530 0.4683 0.141 Uiso 1 1 calc R U . . .
C52 C 0.1295(2) 0.1946(3) 0.3800(3) 0.074(2) Uani 1 1 d . . . . .
C53 C 0.1597(2) 0.1668(3) 0.4095(3) 0.076(2) Uani 1 1 d . . . . .
H53 H 0.1695 0.1635 0.4475 0.091 Uiso 1 1 calc R U . . .
C54 C 0.2057(2) 0.1186(4) 0.4163(4) 0.090(3) Uani 1 1 d . . . . .
H54A H 0.2048 0.0883 0.3968 0.108 Uiso 1 1 calc R U . . .
H54B H 0.2080 0.1093 0.4516 0.108 Uiso 1 1 calc R U . . .
C55 C 0.2369(2) 0.1488(4) 0.4257(4) 0.095(3) Uani 1 1 d . . . . .
H55A H 0.2379 0.1791 0.4452 0.114 Uiso 1 1 calc R U . . .
H55B H 0.2579 0.1301 0.4483 0.114 Uiso 1 1 calc R U . . .
C56 C 0.2515(2) 0.1359(4) 0.3576(4) 0.098(3) Uani 1 1 d . . . . .
H56 H 0.2655 0.1101 0.3793 0.118 Uiso 1 1 calc R U . . .
C57 C 0.2499(2) 0.1449(4) 0.3084(4) 0.092(3) Uani 1 1 d . . . . .
C58 C 0.2643(3) 0.1260(4) 0.2807(5) 0.116(4) Uani 1 1 d . . . . .
C59 C 0.2888(3) 0.0841(5) 0.2954(6) 0.155(6) Uani 1 1 d . . . . .
H59A H 0.2764 0.0533 0.2881 0.233 Uiso 1 1 calc R U . . .
H59B H 0.3057 0.0860 0.3337 0.233 Uiso 1 1 calc R U . . .
H59C H 0.3002 0.0858 0.2737 0.233 Uiso 1 1 calc R U . . .
C60 C 0.2298(2) 0.1842(4) 0.2332(4) 0.099(3) Uani 1 1 d . . . . .
H60 H 0.2167 0.2052 0.2036 0.119 Uiso 1 1 calc R U . . .
C61 C 0.2911(2) 0.2527(4) 0.3928(5) 0.1215(16) Uani 1 1 d . . . . .
H61 H 0.3000 0.2252 0.4157 0.146 Uiso 1 1 calc R U . . .
C62 C 0.2882(2) 0.3228(4) 0.3556(4) 0.1215(16) Uani 1 1 d . . . . .
C63 C 0.3008(2) 0.3689(4) 0.3485(5) 0.1215(16) Uani 1 1 d . . . . .
H63A H 0.2901 0.3954 0.3578 0.182 Uiso 1 1 calc R U . . .
H63B H 0.2954 0.3723 0.3108 0.182 Uiso 1 1 calc R U . . .
H63C H 0.3254 0.3703 0.3720 0.182 Uiso 1 1 calc R U . . .
C64 C 0.2575(2) 0.2992(4) 0.3326(5) 0.1215(16) Uani 1 1 d . . . . .
C65 C 0.2249(2) 0.3134(4) 0.2857(4) 0.097(3) Uani 1 1 d . . . . .
H65 H 0.2227 0.3430 0.2669 0.116 Uiso 1 1 calc R U . . .
C66 C 0.16635(17) 0.2962(3) 0.2246(3) 0.065(2) Uani 1 1 d . . . . .
H66A H 0.1684 0.3231 0.2033 0.078 Uiso 1 1 calc R U . . .
H66B H 0.1578 0.2672 0.2010 0.078 Uiso 1 1 calc R U . . .
C67 C 0.14217(16) 0.3098(2) 0.2428(3) 0.0596(19) Uani 1 1 d . . . . .
H67A H 0.1187 0.3077 0.2122 0.071 Uiso 1 1 calc R U . . .
H67B H 0.1442 0.2870 0.2711 0.071 Uiso 1 1 calc R U . . .
C68 C 0.16516(16) 0.3652(3) 0.3167(3) 0.0581(18) Uani 1 1 d . . . . .
H68 H 0.1724 0.3384 0.3408 0.070 Uiso 1 1 calc R U . . .
C69 C 0.1712(2) 0.4147(3) 0.3354(3) 0.068(2) Uani 1 1 d . . . . .
C70 C 0.1893(3) 0.4351(4) 0.3858(3) 0.099(3) Uani 1 1 d . . . . .
C71 C 0.2114(4) 0.4120(5) 0.4425(4) 0.158(6) Uani 1 1 d . . . . .
H71A H 0.1983 0.3866 0.4484 0.237 Uiso 1 1 calc R U . . .
H71B H 0.2179 0.4371 0.4702 0.237 Uiso 1 1 calc R U . . .
H71C H 0.2318 0.3976 0.4445 0.237 Uiso 1 1 calc R U . . .
C72 C 0.1662(2) 0.4935(3) 0.3238(3) 0.080(2) Uani 1 1 d . . . . .
H72 H 0.1603 0.5249 0.3078 0.096 Uiso 1 1 calc R U . . .
C100 C 0.2062(2) 0.4372(4) 0.2271(5) 0.098(3) Uani 1 1 d . . . . .
C101 C 0.0348(2) 0.4615(3) 0.0700(3) 0.0616(19) Uani 1 1 d . . . . .
C102 C 0.0003(3) 0.2521(3) -0.0908(4) 0.099(3) Uani 1 1 d . . . . .
C103 C 0.0182(3) 0.0657(4) 0.0763(5) 0.126(5) Uani 1 1 d . . . . .
C104 C 0.1818(3) 0.0660(5) 0.2787(5) 0.123(4) Uani 1 1 d . . . . .
C105 C 0.2007(2) 0.2680(3) 0.4159(4) 0.083(3) Uani 1 1 d . . . . .
Fe1 Fe 0.13379(2) 0.42278(3) 0.21399(4) 0.0469(3) Uani 1 1 d . . . . .
Fe2 Fe 0.10207(2) 0.41545(3) 0.08305(4) 0.0439(2) Uani 1 1 d . . . . .
Fe3 Fe 0.00425(2) 0.22870(3) 0.02150(4) 0.0526(3) Uani 1 1 d . . . . .
Fe4 Fe 0.05848(3) 0.13899(4) 0.04161(5) 0.0865(5) Uani 1 1 d . . . . .
Fe5 Fe 0.14447(3) 0.15158(4) 0.29834(4) 0.0675(3) Uani 1 1 d . . . . .
Fe6 Fe 0.20918(2) 0.22244(4) 0.32251(4) 0.0687(3) Uani 1 1 d . . . . .
N1 N 0.08802(12) 0.42057(17) 0.2178(2) 0.0424(11) Uani 1 1 d . . . . .
N2 N 0.04198(13) 0.4153(2) 0.2247(2) 0.0534(14) Uani 1 1 d . . . . .
H2 H 0.0263 0.4023 0.2305 0.064 Uiso 1 1 calc R U . . .
N3 N 0.11391(14) 0.49608(18) 0.1897(2) 0.0479(12) Uani 1 1 d . . . . .
N4 N 0.12914(16) 0.4839(2) 0.1013(2) 0.0620(16) Uani 1 1 d . . . . .
N5 N 0.1939(2) 0.3751(4) 0.0793(5) 0.132(4) Uani 1 1 d . . . . .
H5A H 0.2084 0.3566 0.0755 0.158 Uiso 1 1 calc R U . . .
N6 N 0.14830(15) 0.3974(3) 0.0821(2) 0.0658(17) Uani 1 1 d . . . . .
N7 N 0.08383(14) 0.4337(2) -0.0019(2) 0.0544(14) Uani 1 1 d . . . . .
N8 N 0.06570(16) 0.4573(2) -0.0853(3) 0.0658(16) Uani 1 1 d . . . . .
H8A H 0.0620 0.4764 -0.1125 0.079 Uiso 1 1 calc R U . . .
N9 N 0.07948(12) 0.34926(17) 0.0393(2) 0.0425(12) Uani 1 1 d . . . . .
N10 N 0.02470(13) 0.2979(2) 0.0605(2) 0.0502(13) Uani 1 1 d . . . . .
N11 N -0.08718(17) 0.3162(3) -0.0240(3) 0.0779(19) Uani 1 1 d . . . . .
H11 H -0.1089 0.3233 -0.0396 0.093 Uiso 1 1 calc R U . . .
N12 N -0.04045(13) 0.27426(19) -0.0021(2) 0.0534(14) Uani 1 1 d . . . . .
N13 N -0.00541(13) 0.21061(19) 0.0859(2) 0.0504(13) Uani 1 1 d . . . . .
N14 N -0.01221(13) 0.1959(2) 0.1560(2) 0.0559(14) Uani 1 1 d . . . . .
H14 H -0.0100 0.1989 0.1884 0.067 Uiso 1 1 calc R U . . .
N15 N -0.02856(14) 0.1658(2) -0.0092(3) 0.0646(17) Uani 1 1 d . . . . .
N16 N 0.01944(18) 0.1252(3) -0.0410(4) 0.099(3) Uani 1 1 d . . . . .
N17 N 0.1021(3) 0.2016(5) -0.0506(4) 0.159(2) Uani 1 1 d . . . . .
H17A H 0.1161 0.2194 -0.0564 0.190 Uiso 1 1 calc R U . . .
N18 N 0.0783(3) 0.1676(5) -0.0060(4) 0.159(2) Uani 1 1 d . . . . .
N19 N 0.0840(2) 0.0707(4) 0.0403(5) 0.198(4) Uani 1 1 d . . . . .
N20 N 0.1062(2) 0.0021(4) 0.0354(5) 0.198(4) Uani 1 1 d . . . . .
H20A H 0.1084 -0.0263 0.0232 0.237 Uiso 1 1 calc R U . . .
N21 N 0.10655(15) 0.1406(2) 0.1160(3) 0.081(2) Uani 1 1 d . . . . .
N22 N 0.09994(14) 0.1509(2) 0.2203(2) 0.0589(15) Uani 1 1 d . . . . .
N23 N 0.0821(4) 0.0380(4) 0.3147(6) 0.178(6) Uani 1 1 d . . . . .
H23 H 0.0769 0.0139 0.3297 0.214 Uiso 1 1 calc R U . . .
N24 N 0.11210(19) 0.0945(2) 0.3045(3) 0.081(2) Uani 1 1 d . . . . .
N25 N 0.11665(13) 0.1970(2) 0.3250(2) 0.0606(15) Uani 1 1 d . . . . .
N26 N 0.08403(14) 0.2387(2) 0.3457(3) 0.0660(16) Uani 1 1 d . . . . .
H26 H 0.0670 0.2568 0.3421 0.079 Uiso 1 1 calc R U . . .
N27 N 0.17366(16) 0.1461(3) 0.3848(3) 0.081(2) Uani 1 1 d . . . . .
N28 N 0.23489(15) 0.1605(3) 0.3747(3) 0.083(2) Uani 1 1 d . . . . .
N29 N 0.2520(2) 0.1524(4) 0.2343(4) 0.112(3) Uani 1 1 d . . . . .
H29A H 0.2578 0.1488 0.2092 0.134 Uiso 1 1 calc R U . . .
N30 N 0.22826(15) 0.1832(3) 0.2779(3) 0.081(2) Uani 1 1 d . . . . .
N31 N 0.25915(19) 0.2583(4) 0.3555(4) 0.1215(16) Uani 1 1 d . . . . .
N32 N 0.30864(19) 0.2908(3) 0.3936(4) 0.1215(16) Uani 1 1 d . . . . .
H32A H 0.3305 0.2948 0.4156 0.146 Uiso 1 1 calc R U . . .
N33 N 0.20015(14) 0.2853(2) 0.2714(2) 0.0638(16) Uani 1 1 d . . . . .
N34 N 0.14901(12) 0.3596(2) 0.2643(2) 0.0567(14) Uani 1 1 d . . . . .
N35 N 0.1860(2) 0.4841(3) 0.3792(3) 0.110(3) Uani 1 1 d . . . . .
H35 H 0.1947 0.5060 0.4050 0.132 Uiso 1 1 calc R U . . .
N36 N 0.15720(14) 0.4516(2) 0.2974(2) 0.0598(15) Uani 1 1 d . . . . .
N100 N 0.18032(15) 0.4369(3) 0.2218(2) 0.0710(18) Uani 1 1 d . . . . .
N101 N 0.05795(13) 0.44415(19) 0.0723(2) 0.0467(12) Uani 1 1 d . . . . .
N102 N 0.00118(17) 0.2457(3) -0.0503(3) 0.0772(19) Uani 1 1 d . . . . .
N103 N 0.0362(2) 0.0961(3) 0.0730(4) 0.107(3) Uani 1 1 d . . . . .
N104 N 0.16718(18) 0.0963(3) 0.2828(3) 0.084(2) Uani 1 1 d . . . . .
N105 N 0.20391(17) 0.2553(3) 0.3819(3) 0.079(2) Uani 1 1 d . . . . .
O1 O 0.11714(10) 0.39230(16) 0.15015(16) 0.0480(10) Uani 1 1 d . . . . .
O2 O 0.04392(11) 0.19680(17) 0.05127(19) 0.0600(13) Uani 1 1 d . . . . .
O3 O 0.16642(10) 0.19971(19) 0.28600(18) 0.0660(14) Uani 1 1 d . . . . .
S100 S 0.24195(8) 0.4381(2) 0.2265(2) 0.207(3) Uani 1 1 d . . . . .
S101 S 0.00032(8) 0.48718(17) 0.06532(13) 0.1530(17) Uani 1 1 d . . . . .
S102 S -0.0019(2) 0.25961(17) -0.1470(2) 0.244(4) Uani 1 1 d . . . . .
S103 S -0.00640(10) 0.02711(13) 0.0792(3) 0.191(2) Uani 1 1 d . . . . .
S104 S 0.20533(11) 0.02449(19) 0.2714(3) 0.236(3) Uani 1 1 d . . . . .
S105 S 0.19318(9) 0.28224(14) 0.46656(11) 0.1274(12) Uani 1 1 d . . . . .
Fe7 Fe 0.0000 0.29954(4) 0.2500 0.0490(3) Uani 1 2 d S T P . .
F1 F 0.03521(8) 0.29739(12) 0.23200(14) 0.0491(8) Uani 1 1 d . . . . .
F2 F -0.03422(9) 0.29947(13) 0.17322(16) 0.0573(9) Uani 1 1 d . . . . .
F3 F 0.0000 0.37068(17) 0.2500 0.0577(14) Uani 1 2 d S T P . .
F4 F 0.0000 0.22722(17) 0.2500 0.0565(13) Uani 1 2 d S T P . .
N200 N 0.3483(4) 0.1125(4) 0.2086(6) 0.147(4) Uani 1 1 d . . . . .
C200 C 0.3754(5) 0.1111(6) 0.2163(7) 0.143(6) Uani 1 1 d . . . . .
S200 S 0.41570(17) 0.11221(17) 0.2299(2) 0.186(2) Uani 1 1 d . . . . .
N300 N 0.8423(2) 0.3474(5) 0.9441(4) 0.121(4) Uani 1 1 d . . . . .
C300 C 0.8390(2) 0.3776(3) 0.9518(4) 0.060(3) Uani 1 1 d . . . . .
S300 S 0.83072(8) 0.43141(12) 0.97350(13) 0.1105(9) Uani 1 1 d . . . . .
N400 N 0.1200(5) 0.9041(8) 0.0066(8) 0.081(5) Uiso 0.6 1 d . . P A 1
C400 C 0.1386(4) 0.9140(5) -0.0017(5) 0.059(3) Uiso 0.6 1 d . . P A 1
S400 S 0.1741(2) 0.9332(3) -0.0007(3) 0.143(2) Uiso 0.6 1 d . . P A 1
N500 N 0.1237(8) 0.8864(10) 0.0319(11) 0.134(10) Uiso 0.4 1 d D . P B 2
C500 C 0.1245(12) 0.9074(17) -0.0018(16) 0.11(2) Uiso 0.4 1 d D . P B 2
S500 S 0.1436(5) 0.9404(7) -0.0287(8) 0.231(7) Uiso 0.4 1 d D . P B 2
N600 N 0.0545(3) 0.9636(5) 0.3674(5) 0.075(4) Uiso 0.5 1 d D . P . .
C600 C 0.0422(4) 0.9389(6) 0.3334(6) 0.069(4) Uiso 0.5 1 d D . P . .
S600 S 0.0057(4) 0.9137(6) 0.2824(5) 0.263(7) Uiso 0.5 1 d D . P . .
N700 N 0.1942(5) 0.1601(6) 0.0851(8) 0.115(6) Uiso 0.5 1 d D . P . .
C700 C 0.1908(11) 0.1975(10) 0.0946(18) 0.224(18) Uiso 0.5 1 d D . P . .
S700 S 0.17374(16) 0.2414(2) 0.1120(2) 0.1073(17) Uiso 0.5 1 d D . P . .
N800 N 0.1514(6) 0.5809(12) 0.4392(14) 0.214(13) Uiso 0.5 1 d D . P . .
C800 C 0.1778(6) 0.5826(10) 0.4454(13) 0.154(10) Uiso 0.5 1 d D . P . .
S800 S 0.2130(4) 0.5538(6) 0.4588(6) 0.241(5) Uiso 0.5 1 d D . P . .
O1M O 0.06845(15) 0.5241(2) 0.8455(2) 0.0798(15) Uiso 1 1 d . . . . .
C1M C 0.1008(3) 0.5153(4) 0.8475(4) 0.095(3) Uiso 1 1 d . . . . .
O2M O 0.92659(17) 0.3796(2) 0.1411(3) 0.0960(19) Uiso 1 1 d . . . . .
C2M C 0.8929(3) 0.3590(4) 0.1136(4) 0.104(3) Uiso 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
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'
S S 0.1246 0.1234 '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
N1 C1 N2 111.4(6) . .
N2 C2 C4 104.3(6) . .
N2 C2 C3 125.2(6) . .
C4 C2 C3 130.4(7) . .
N1 C4 C2 109.0(6) . .
N1 C4 C5 118.3(6) . .
C2 C4 C5 132.7(6) . .
N3 C5 C4 118.9(6) . .
N3 C6 C7 111.0(5) . .
C6 C7 N4 110.9(6) . .
N4 C8 C9 117.9(7) . .
N6 C9 C10 107.2(10) . .
N6 C9 C8 118.9(7) . .
C10 C9 C8 133.6(10) . .
N5 C10 C9 106.5(10) . .
N5 C10 C11 123.2(12) . .
C9 C10 C11 130.1(14) . .
N6 C12 N5 109.1(9) . .
N7 C13 N8 110.7(7) . .
N8 C14 C16 103.3(6) . .
N8 C14 C15 122.6(7) . .
C16 C14 C15 133.9(7) . .
N7 C16 C14 110.1(6) . .
N7 C16 C17 116.6(6) . .
C14 C16 C17 133.3(6) . .
N9 C17 C16 118.6(6) . .
N9 C18 C19 113.0(5) . .
N10 C19 C18 111.8(5) . .
N10 C20 C21 119.2(6) . .
C20 C21 N12 117.9(6) . .
C20 C21 C22 134.5(7) . .
N12 C21 C22 107.5(6) . .
N11 C22 C21 106.0(7) . .
N11 C22 C23 122.6(8) . .
C21 C22 C23 131.4(9) . .
N12 C24 N11 111.6(7) . .
N13 C25 N14 111.2(6) . .
C28 C26 N14 103.6(6) . .
C28 C26 C27 132.8(7) . .
N14 C26 C27 123.7(8) . .
C26 C28 N13 111.6(6) . .
C26 C28 C29 134.2(7) . .
N13 C28 C29 114.3(8) . .
N15 C29 C28 119.9(7) . .
N15 C30 C31 113.0(7) . .
N16 C31 C30 111.4(7) . .
N16 C32 C33 117.6(10) . .
N18 C33 C32 117.5(14) . .
N18 C33 C34 106.7(13) . .
C32 C33 C34 135.6(14) . .
N17 C34 C33 108.3(13) . .
N17 C34 C35 123.1(14) . .
C33 C34 C35 128.5(13) . .
N18 C36 N17 111.4(12) . .
N19 C37 N20 106.3(10) . .
C40 C38 N20 103.8(10) . .
C40 C38 C39 133.0(12) . .
N20 C38 C39 123.0(10) . .
C38 C40 N19 110.7(10) . .
C38 C40 C41 132.6(11) . .
N19 C40 C41 116.6(9) . .
N21 C41 C40 118.0(8) . .
N21 C42 C43 112.5(7) . .
N22 C43 C42 112.2(6) . .
N22 C44 C45 121.9(8) . .
C44 C45 C46 133.2(11) . .
C44 C45 N24 115.9(8) . .
C46 C45 N24 109.6(11) . .
C45 C46 N23 102.2(13) . .
C45 C46 C47 134.4(15) . .
N23 C46 C47 123.3(16) . .
N23 C48 N24 110.5(11) . .
N25 C49 N26 110.9(7) . .
C52 C50 N26 105.7(8) . .
C52 C50 C51 131.7(8) . .
N26 C50 C51 122.6(8) . .
C50 C52 N25 109.3(7) . .
C50 C52 C53 134.3(8) . .
N25 C52 C53 116.4(8) . .
N27 C53 C52 120.0(8) . .
N27 C54 C55 111.6(7) . .
N28 C55 C54 110.1(7) . .
N28 C56 C57 122.8(8) . .
C58 C57 C56 135.8(10) . .
C58 C57 N30 108.6(10) . .
C56 C57 N30 115.6(9) . .
C57 C58 N29 105.9(9) . .
C57 C58 C59 129.4(13) . .
N29 C58 C59 124.7(11) . .
N30 C60 N29 111.4(9) . .
N32 C61 N31 109.7(10) . .
N32 C62 C64 102.0(10) . .
N32 C62 C63 121.5(9) . .
C64 C62 C63 136.5(10) . .
N31 C64 C62 112.3(9) . .
N31 C64 C65 118.4(10) . .
C62 C64 C65 129.2(11) . .
N33 C65 C64 117.8(10) . .
C67 C66 N33 110.6(6) . .
N34 C67 C66 110.1(6) . .
N34 C68 C69 115.6(7) . .
C70 C69 N36 108.9(8) . .
C70 C69 C68 133.0(8) . .
N36 C69 C68 118.2(6) . .
N35 C70 C69 107.0(8) . .
N35 C70 C71 121.4(9) . .
C69 C70 C71 131.6(11) . .
N36 C72 N35 109.0(8) . .
N100 C100 S100 172.7(10) . .
N101 C101 S101 179.0(7) . .
N102 C102 S102 178.2(10) . .
N103 C103 S103 178.1(10) . .
N104 C104 S104 175.1(14) . .
N105 C105 S105 174.0(10) . .
O1 Fe1 N100 95.6(2) . .
O1 Fe1 N1 95.87(18) . .
N100 Fe1 N1 167.7(2) . .
O1 Fe1 N34 97.8(2) . .
N100 Fe1 N34 96.0(3) . .
N1 Fe1 N34 86.84(19) . .
O1 Fe1 N3 102.02(19) . .
N100 Fe1 N3 95.9(3) . .
N1 Fe1 N3 77.38(19) . .
N34 Fe1 N3 155.8(2) . .
O1 Fe1 N36 172.9(2) . .
N100 Fe1 N36 83.6(2) . .
N1 Fe1 N36 85.5(2) . .
N34 Fe1 N36 75.3(2) . .
N3 Fe1 N36 85.1(2) . .
O1 Fe2 N101 97.5(2) . .
O1 Fe2 N9 98.01(19) . .
N101 Fe2 N9 95.10(19) . .
O1 Fe2 N6 93.8(2) . .
N101 Fe2 N6 167.2(2) . .
N9 Fe2 N6 89.2(2) . .
O1 Fe2 N4 100.2(2) . .
N101 Fe2 N4 95.6(2) . .
N9 Fe2 N4 157.5(2) . .
N6 Fe2 N4 76.4(3) . .
O1 Fe2 N7 172.5(2) . .
N101 Fe2 N7 86.2(2) . .
N9 Fe2 N7 75.1(2) . .
N6 Fe2 N7 83.2(2) . .
N4 Fe2 N7 85.9(2) . .
O2 Fe3 N102 98.4(3) . .
O2 Fe3 N13 93.4(2) . .
N102 Fe3 N13 166.3(2) . .
O2 Fe3 N15 97.4(2) . .
N102 Fe3 N15 94.7(3) . .
N13 Fe3 N15 76.8(2) . .
O2 Fe3 N10 96.4(2) . .
N102 Fe3 N10 96.6(2) . .
N13 Fe3 N10 88.9(2) . .
N15 Fe3 N10 160.7(2) . .
O2 Fe3 N12 170.44(19) . .
N102 Fe3 N12 87.9(2) . .
N13 Fe3 N12 81.4(2) . .
N15 Fe3 N12 89.2(2) . .
N10 Fe3 N12 75.7(2) . .
O2 Fe4 N103 98.6(3) . .
O2 Fe4 N18 94.1(4) . .
N103 Fe4 N18 164.2(4) . .
O2 Fe4 N21 95.7(2) . .
N103 Fe4 N21 93.4(3) . .
N18 Fe4 N21 94.6(4) . .
O2 Fe4 N16 98.9(2) . .
N103 Fe4 N16 93.4(4) . .
N18 Fe4 N16 75.3(4) . .
N21 Fe4 N16 162.7(3) . .
O2 Fe4 N19 171.2(3) . .
N103 Fe4 N19 83.7(5) . .
N18 Fe4 N19 85.2(6) . .
N21 Fe4 N19 75.6(3) . .
N16 Fe4 N19 89.4(3) . .
O3 Fe5 N104 97.2(3) . .
O3 Fe5 N22 97.6(2) . .
N104 Fe5 N22 95.1(3) . .
O3 Fe5 N27 100.8(3) . .
N104 Fe5 N27 96.0(3) . .
N22 Fe5 N27 157.1(3) . .
O3 Fe5 N25 96.7(2) . .
N104 Fe5 N25 165.5(3) . .
N22 Fe5 N25 87.4(2) . .
N27 Fe5 N25 77.0(3) . .
O3 Fe5 N24 173.3(2) . .
N104 Fe5 N24 84.8(3) . .
N22 Fe5 N24 75.8(3) . .
N27 Fe5 N24 85.4(3) . .
N25 Fe5 N24 81.9(2) . .
O3 Fe6 N105 95.9(3) . .
O3 Fe6 N30 96.6(2) . .
N105 Fe6 N30 164.2(2) . .
O3 Fe6 N33 95.4(2) . .
N105 Fe6 N33 98.2(3) . .
N30 Fe6 N33 90.1(3) . .
O3 Fe6 N28 100.7(2) . .
N105 Fe6 N28 91.2(3) . .
N30 Fe6 N28 77.0(3) . .
N33 Fe6 N28 160.4(3) . .
O3 Fe6 N31 170.4(3) . .
N105 Fe6 N31 87.8(4) . .
N30 Fe6 N31 81.4(3) . .
N33 Fe6 N31 75.2(3) . .
N28 Fe6 N31 88.1(3) . .
C1 N1 C4 106.1(5) . .
C1 N1 Fe1 142.5(4) . .
C4 N1 Fe1 111.4(4) . .
C1 N2 C2 109.2(5) . .
C5 N3 C6 119.9(6) . .
C5 N3 Fe1 113.7(4) . .
C6 N3 Fe1 126.3(4) . .
C8 N4 C7 119.0(7) . .
C8 N4 Fe2 115.2(6) . .
C7 N4 Fe2 125.7(4) . .
C10 N5 C12 109.2(9) . .
C12 N6 C9 108.0(7) . .
C12 N6 Fe2 140.8(6) . .
C9 N6 Fe2 111.2(5) . .
C13 N7 C16 106.2(6) . .
C13 N7 Fe2 141.2(5) . .
C16 N7 Fe2 112.6(4) . .
C13 N8 C14 109.7(6) . .
C17 N9 C18 120.5(5) . .
C17 N9 Fe2 117.0(4) . .
C18 N9 Fe2 122.5(4) . .
C20 N10 C19 122.0(6) . .
C20 N10 Fe3 115.7(4) . .
C19 N10 Fe3 122.0(4) . .
C22 N11 C24 109.3(6) . .
C24 N12 C21 105.6(6) . .
C24 N12 Fe3 142.9(5) . .
C21 N12 Fe3 111.4(4) . .
C25 N13 C28 104.5(6) . .
C25 N13 Fe3 141.1(5) . .
C28 N13 Fe3 114.5(5) . .
C25 N14 C26 109.2(6) . .
C29 N15 C30 119.3(7) . .
C29 N15 Fe3 114.5(5) . .
C30 N15 Fe3 126.1(6) . .
C32 N16 C31 116.8(9) . .
C32 N16 Fe4 116.1(7) . .
C31 N16 Fe4 127.1(8) . .
C34 N17 C36 105.7(13) . .
C36 N18 C33 107.4(13) . .
C36 N18 Fe4 139.6(10) . .
C33 N18 Fe4 112.9(10) . .
C37 N19 C40 107.6(9) . .
C37 N19 Fe4 139.2(8) . .
C40 N19 Fe4 113.1(7) . .
C38 N20 C37 111.4(9) . .
C41 N21 C42 119.3(7) . .
C41 N21 Fe4 116.6(6) . .
C42 N21 Fe4 124.1(5) . .
C44 N22 C43 121.1(6) . .
C44 N22 Fe5 114.8(5) . .
C43 N22 Fe5 123.6(4) . .
C48 N23 C46 110.9(11) . .
C48 N24 C45 106.1(9) . .
C48 N24 Fe5 142.6(8) . .
C45 N24 Fe5 111.2(6) . .
C49 N25 C52 106.0(6) . .
C49 N25 Fe5 141.6(5) . .
C52 N25 Fe5 112.2(5) . .
C49 N26 C50 108.1(6) . .
C53 N27 C54 119.4(8) . .
C53 N27 Fe5 113.8(5) . .
C54 N27 Fe5 126.6(6) . .
C56 N28 C55 120.5(8) . .
C56 N28 Fe6 111.9(7) . .
C55 N28 Fe6 127.5(6) . .
C60 N29 C58 108.8(9) . .
C60 N30 C57 105.1(8) . .
C60 N30 Fe6 142.6(6) . .
C57 N30 Fe6 111.8(7) . .
C64 N31 C61 106.3(10) . .
C64 N31 Fe6 112.5(6) . .
C61 N31 Fe6 141.2(9) . .
C61 N32 C62 109.6(8) . .
C65 N33 C66 122.0(8) . .
C65 N33 Fe6 115.5(6) . .
C66 N33 Fe6 122.4(5) . .
C68 N34 C67 118.0(6) . .
C68 N34 Fe1 118.9(5) . .
C67 N34 Fe1 123.1(4) . .
C70 N35 C72 107.8(7) . .
C72 N36 C69 107.3(7) . .
C72 N36 Fe1 140.4(6) . .
C69 N36 Fe1 111.6(5) . .
C100 N100 Fe1 169.5(8) . .
C101 N101 Fe2 175.0(6) . .
C102 N102 Fe3 175.3(8) . .
C103 N103 Fe4 160.8(9) . .
C104 N104 Fe5 174.0(8) . .
C105 N105 Fe6 172.1(9) . .
Fe1 O1 Fe2 131.3(3) . .
Fe4 O2 Fe3 136.0(3) . .
Fe5 O3 Fe6 133.3(3) . .
F1 Fe7 F1 176.4(2) . 2
F1 Fe7 F3 91.79(11) . .
F1 Fe7 F3 91.79(11) 2 .
F1 Fe7 F2 90.46(15) . .
F1 Fe7 F2 89.53(15) 2 .
F3 Fe7 F2 90.06(11) . .
F1 Fe7 F2 89.53(15) . 2
F1 Fe7 F2 90.47(15) 2 2
F3 Fe7 F2 90.05(11) . 2
F2 Fe7 F2 179.9(2) . 2
F1 Fe7 F4 88.21(11) . .
F1 Fe7 F4 88.21(11) 2 .
F3 Fe7 F4 180.0 . .
F2 Fe7 F4 89.94(11) . .
F2 Fe7 F4 89.95(11) 2 .
N200 C200 S200 176.4(18) . .
N300 C300 S300 170.8(15) . .
N400 C400 S400 167.1(15) . .
N500 C500 S500 154(4) . .
N600 C600 S600 149.7(16) . .
S600 S600 C600 125.7(14) 2 .
N700 C700 S700 156(4) . .
N800 C800 S800 148(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.303(8) .
C1 N2 1.350(8) .
C2 N2 1.361(9) .
C2 C4 1.402(9) .
C2 C3 1.454(10) .
C4 N1 1.390(8) .
C4 C5 1.414(9) .
C5 N3 1.274(8) .
C6 N3 1.460(8) .
C6 C7 1.500(10) .
C7 N4 1.507(10) .
C8 N4 1.269(10) .
C8 C9 1.424(13) .
C9 N6 1.363(10) .
C9 C10 1.410(14) .
C10 N5 1.324(16) .
C10 C11 1.519(16) .
C12 N6 1.325(10) .
C12 N5 1.364(12) .
C13 N7 1.317(9) .
C13 N8 1.352(10) .
C14 N8 1.373(10) .
C14 C16 1.405(10) .
C14 C15 1.448(11) .
C16 N7 1.377(8) .
C16 C17 1.429(9) .
C17 N9 1.267(7) .
C18 N9 1.471(8) .
C18 C19 1.493(9) .
C19 N10 1.471(8) .
C20 N10 1.297(8) .
C20 C21 1.376(10) .
C21 N12 1.413(9) .
C21 C22 1.419(10) .
C22 N11 1.340(10) .
C22 C23 1.461(11) .
C24 N12 1.324(9) .
C24 N11 1.353(10) .
C25 N13 1.326(8) .
C25 N14 1.340(9) .
C26 C28 1.365(11) .
C26 N14 1.383(9) .
C26 C27 1.465(11) .
C28 N13 1.387(9) .
C28 C29 1.464(11) .
C29 N15 1.280(10) .
C30 N15 1.479(10) .
C30 C31 1.507(11) .
C31 N16 1.489(12) .
C32 N16 1.244(16) .
C32 C33 1.397(18) .
C33 N18 1.384(16) .
C33 C34 1.41(2) .
C34 N17 1.327(15) .
C34 C35 1.480(18) .
C36 N18 1.290(16) .
C36 N17 1.409(18) .
C37 N19 1.336(13) .
C37 N20 1.380(14) .
C38 C40 1.354(14) .
C38 N20 1.373(14) .
C38 C39 1.522(16) .
C40 N19 1.389(15) .
C40 C41 1.445(14) .
C41 N21 1.319(10) .
C42 N21 1.455(9) .
C42 C43 1.493(10) .
C43 N22 1.471(9) .
C44 N22 1.288(11) .
C44 C45 1.371(13) .
C45 C46 1.394(18) .
C45 N24 1.406(12) .
C46 N23 1.411(19) .
C46 C47 1.56(2) .
C48 N23 1.317(16) .
C48 N24 1.330(14) .
C49 N25 1.315(8) .
C49 N26 1.318(9) .
C50 C52 1.342(11) .
C50 N26 1.377(10) .
C50 C51 1.521(13) .
C52 N25 1.377(10) .
C52 C53 1.425(11) .
C53 N27 1.287(11) .
C54 N27 1.486(9) .
C54 C55 1.546(14) .
C55 N28 1.445(12) .
C56 N28 1.274(12) .
C56 C57 1.389(14) .
C57 C58 1.348(14) .
C57 N30 1.409(11) .
C58 N29 1.364(14) .
C58 C59 1.509(14) .
C60 N30 1.310(12) .
C60 N29 1.319(11) .
C61 N32 1.308(13) .
C61 N31 1.316(11) .
C62 N32 1.350(13) .
C62 C64 1.374(14) .
C62 C63 1.445(15) .
C64 N31 1.281(14) .
C64 C65 1.478(13) .
C65 N33 1.253(10) .
C66 C67 1.471(10) .
C66 N33 1.485(8) .
C67 N34 1.470(9) .
C68 N34 1.309(8) .
C68 C69 1.438(11) .
C69 C70 1.375(11) .
C69 N36 1.391(10) .
C70 N35 1.358(13) .
C70 C71 1.557(14) .
C72 N36 1.326(10) .
C72 N35 1.403(11) .
C100 N100 1.104(9) .
C100 S100 1.628(9) .
C101 N101 1.125(8) .
C101 S101 1.657(8) .
C102 N102 1.144(11) .
C102 S102 1.569(12) .
C103 N103 1.206(17) .
C103 S103 1.567(17) .
C104 N104 1.105(11) .
C104 S104 1.642(12) .
C105 N105 1.105(11) .
C105 S105 1.680(12) .
Fe1 O1 1.797(4) .
Fe1 N100 2.043(6) .
Fe1 N1 2.128(5) .
Fe1 N34 2.139(6) .
Fe1 N3 2.178(5) .
Fe1 N36 2.217(6) .
Fe2 O1 1.800(4) .
Fe2 N101 2.026(5) .
Fe2 N9 2.159(5) .
Fe2 N6 2.163(6) .
Fe2 N4 2.165(6) .
Fe2 N7 2.196(6) .
Fe3 O2 1.794(4) .
Fe3 N102 2.034(8) .
Fe3 N13 2.140(6) .
Fe3 N15 2.167(6) .
Fe3 N10 2.169(5) .
Fe3 N12 2.187(5) .
Fe4 O2 1.794(4) .
Fe4 N103 2.022(11) .
Fe4 N18 2.111(13) .
Fe4 N21 2.168(6) .
Fe4 N16 2.171(8) .
Fe4 N19 2.216(8) .
Fe5 O3 1.790(6) .
Fe5 N104 2.003(7) .
Fe5 N22 2.146(6) .
Fe5 N27 2.153(7) .
Fe5 N25 2.158(6) .
Fe5 N24 2.212(8) .
Fe6 O3 1.801(5) .
Fe6 N105 2.032(8) .
Fe6 N30 2.143(8) .
Fe6 N33 2.166(7) .
Fe6 N28 2.183(7) .
Fe6 N31 2.211(8) .
Fe7 F1 1.899(3) .
Fe7 F1 1.899(3) 2
Fe7 F3 1.957(5) .
Fe7 F2 1.963(4) .
Fe7 F2 1.963(4) 2
Fe7 F4 1.990(5) .
N200 C200 1.135(18) .
C200 S200 1.67(2) .
N300 C300 0.891(12) .
C300 S300 1.715(10) .
N400 C400 1.02(3) .
C400 S400 1.678(18) .
N500 C500 1.135(18) .
C500 S500 1.674(18) .
N600 C600 1.087(13) .
C600 S600 1.720(14) .
S600 S600 1.66(3) 2
N700 C700 1.095(16) .
C700 S700 1.634(17) .
N800 C800 1.123(17) .
C800 S800 1.647(16) .
O1M C1M 1.456(11) .
O2M C2M 1.444(12) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.165 0.250 -0.085 4163 675 ' '
2 0.665 0.750 -0.085 4163 675 ' '
3 0.230 0.838 0.052 24 4 ' '
4 0.730 0.338 0.052 24 4 ' '
5 0.270 0.338 0.448 24 5 ' '
6 0.770 0.838 0.448 24 5 ' '
7 0.230 0.162 0.552 25 3 ' '
8 0.730 0.662 0.552 25 3 ' '
9 0.270 0.662 0.948 25 4 ' '
10 0.770 0.162 0.948 25 4 ' '
