#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:37:57 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178878 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/07/4110788.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_4110788
loop_
_publ_author_name
'Sanjit Konar'
'Nattamai Bhuvanesh'
'Abraham Clearfield'
_publ_section_title
;
 Oxo-, Hydroxo-, and Peroxo-Bridged Fe(III) Phosphonate Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9604
_journal_page_last               9605
_journal_paper_doi               10.1021/ja063388s
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C99 H106 Fe4 N7 O18 P3'
_chemical_formula_weight         1996.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.567(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.124(2)
_cell_length_b                   19.056(2)
_cell_length_c                   25.201(3)
_cell_measurement_temperature    110(2)
_cell_volume                     9600.7(18)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46153
_diffrn_reflns_theta_full        24.26
_diffrn_reflns_theta_max         24.26
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   'Bruker SADABS V2.10'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       Polygonal
_exptl_crystal_F_000             4084
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1186
_refine_ls_number_reflns         15519
_refine_ls_number_restraints     577
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          2.679
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2741
_refine_ls_wR_factor_ref         0.3377
_reflns_number_gt                9346
_reflns_number_total             15519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063388ssi20060515_052920.cif
_cod_data_source_block           5
_cod_original_cell_volume        9601.0(19)
_cod_database_code               4110788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C5A C 0.594(4) -0.002(4) 0.5020(16) 0.48(4) Uani 1 1 d U
C4A C 0.475(4) 0.070(3) 0.4837(10) 0.37(3) Uani 1 1 d U
C6A C 0.545(5) 0.048(3) 0.4922(12) 0.38(3) Uani 1 1 d U
P1 P 0.28485(10) 0.89303(11) 0.99895(8) 0.0398(5) Uani 1 1 d DU
C1 C 0.2750(4) 0.9702(4) 1.0369(3) 0.053(2) Uani 1 1 d DU
H1A H 0.2542 0.9570 1.0683 0.064 Uiso 1 1 calc R
H1B H 0.3191 0.9883 1.0491 0.064 Uiso 1 1 calc R
C2 C 0.2336(6) 1.0300(4) 1.0086(4) 0.091(3) Uani 1 1 d DU
H2 H 0.2589 1.0407 0.9786 0.109 Uiso 1 1 calc R
C3 C 0.2351(6) 1.1009(5) 1.0382(5) 0.148(5) Uani 1 1 d DU
C4 C 0.1657(6) 1.1316(6) 1.0191(5) 0.157(5) Uani 1 1 d DU
H4 H 0.1600 1.1825 1.0213 0.189 Uiso 1 1 calc R
C5 C 0.1198(7) 1.0846(6) 1.0487(6) 0.138(5) Uani 1 1 d DU
H5A H 0.1332 1.0867 1.0869 0.165 Uiso 1 1 calc R
H5B H 0.0739 1.1005 1.0418 0.165 Uiso 1 1 calc R
C6 C 0.1260(7) 1.0090(6) 1.0284(6) 0.138(5) Uani 1 1 d DU
H6A H 0.0830 0.9898 1.0142 0.166 Uiso 1 1 calc R
H6B H 0.1472 0.9782 1.0560 0.166 Uiso 1 1 calc R
C7 C 0.1713(6) 1.0226(6) 0.9842(5) 0.124(4) Uani 1 1 d DU
H7 H 0.1673 0.9868 0.9560 0.149 Uiso 1 1 calc R
C8 C 0.1512(8) 1.0967(6) 0.9639(5) 0.154(5) Uani 1 1 d DU
H8A H 0.1794 1.1144 0.9382 0.184 Uiso 1 1 calc R
H8B H 0.1044 1.0999 0.9495 0.184 Uiso 1 1 calc R
C9 C 0.2863(8) 1.1554(8) 1.0234(10) 0.221(9) Uani 1 1 d DU
H9A H 0.2774 1.1667 0.9862 0.331 Uiso 1 1 calc R
H9B H 0.3306 1.1364 1.0306 0.331 Uiso 1 1 calc R
H9C H 0.2828 1.1971 1.0443 0.331 Uiso 1 1 calc R
C10 C 0.2342(13) 1.0972(9) 1.0992(5) 0.246(11) Uani 1 1 d DU
H10A H 0.1966 1.1231 1.1090 0.368 Uiso 1 1 calc R
H10B H 0.2748 1.1171 1.1166 0.368 Uiso 1 1 calc R
H10C H 0.2308 1.0491 1.1099 0.368 Uiso 1 1 calc R
P2 P 0.42828(10) 0.77839(10) 0.90683(8) 0.0370(5) Uani 1 1 d DU
C21 C 0.5079(4) 0.7770(4) 0.8809(3) 0.0462(18) Uani 1 1 d DU
H21A H 0.5311 0.8203 0.8913 0.055 Uiso 1 1 calc R
H21B H 0.5341 0.7388 0.8981 0.055 Uiso 1 1 calc R
C22 C 0.5066(5) 0.7684(6) 0.8200(3) 0.084(3) Uani 1 1 d DU
H22 H 0.4711 0.8012 0.8064 0.101 Uiso 1 1 calc R
C23 C 0.5706(7) 0.8012(8) 0.7974(5) 0.143(5) Uani 1 1 d DU
C24 C 0.5757(5) 0.7526(8) 0.7515(4) 0.115(4) Uani 1 1 d DU
H24 H 0.6033 0.7684 0.7242 0.138 Uiso 1 1 calc R
C25 C 0.5989(8) 0.6855(10) 0.7826(8) 0.189(7) Uani 1 1 d DU
H25A H 0.6184 0.6535 0.7588 0.227 Uiso 1 1 calc R
H25B H 0.6334 0.6978 0.8112 0.227 Uiso 1 1 calc R
C26 C 0.5458(8) 0.6507(7) 0.8049(7) 0.145(5) Uani 1 1 d DU
H26A H 0.5558 0.6425 0.8429 0.174 Uiso 1 1 calc R
H26B H 0.5332 0.6069 0.7868 0.174 Uiso 1 1 calc R
C27 C 0.4906(7) 0.7114(7) 0.7914(5) 0.119(4) Uani 1 1 d DU
H27 H 0.4447 0.6954 0.7937 0.143 Uiso 1 1 calc R
C28 C 0.5023(6) 0.7400(9) 0.7334(4) 0.129(5) Uani 1 1 d DU
H28A H 0.4946 0.7048 0.7055 0.155 Uiso 1 1 calc R
H28B H 0.4776 0.7826 0.7233 0.155 Uiso 1 1 calc R
C29 C 0.5608(14) 0.8691(8) 0.7697(8) 0.284(14) Uani 1 1 d DU
H29A H 0.6016 0.8956 0.7748 0.426 Uiso 1 1 calc R
H29B H 0.5259 0.8948 0.7841 0.426 Uiso 1 1 calc R
H29C H 0.5485 0.8613 0.7322 0.426 Uiso 1 1 calc R
C30 C 0.6335(6) 0.7855(16) 0.8396(6) 0.275(15) Uani 1 1 d DU
H30A H 0.6463 0.7372 0.8369 0.413 Uiso 1 1 calc R
H30B H 0.6223 0.7947 0.8749 0.413 Uiso 1 1 calc R
H30C H 0.6700 0.8151 0.8324 0.413 Uiso 1 1 calc R
P3 P 0.30067(10) 0.66441(11) 1.00630(8) 0.0394(5) Uani 1 1 d DU
C31 C 0.2944(4) 0.5927(4) 1.0514(3) 0.0451(18) Uani 1 1 d DU
H31A H 0.2529 0.5679 1.0409 0.054 Uiso 1 1 calc R
H31B H 0.3309 0.5604 1.0481 0.054 Uiso 1 1 calc R
C32 C 0.2963(7) 0.6148(5) 1.1101(3) 0.092(3) Uani 1 1 d DU
H32 H 0.3340 0.6476 1.1139 0.111 Uiso 1 1 calc R
C33 C 0.3211(7) 0.5558(6) 1.1525(4) 0.123(4) Uani 1 1 d DU
C34 C 0.2813(8) 0.5735(7) 1.1970(4) 0.131(4) Uani 1 1 d DU
H34 H 0.2964 0.5537 1.2322 0.157 Uiso 1 1 calc R
C35 C 0.2093(9) 0.5517(12) 1.1704(10) 0.229(10) Uani 1 1 d DU
H35A H 0.2113 0.5057 1.1542 0.275 Uiso 1 1 calc R
H35B H 0.1789 0.5491 1.1976 0.275 Uiso 1 1 calc R
C36 C 0.1845(8) 0.6024(15) 1.1300(9) 0.330(16) Uani 1 1 d DU
H36A H 0.1466 0.6285 1.1402 0.396 Uiso 1 1 calc R
H36B H 0.1726 0.5806 1.0955 0.396 Uiso 1 1 calc R
C37 C 0.2504(11) 0.6505(8) 1.1310(5) 0.220(10) Uani 1 1 d DU
H37 H 0.2419 0.6970 1.1151 0.263 Uiso 1 1 calc R
C38 C 0.2786(12) 0.6525(8) 1.1924(5) 0.248(10) Uani 1 1 d DU
H38A H 0.3223 0.6744 1.1989 0.298 Uiso 1 1 calc R
H38B H 0.2479 0.6738 1.2147 0.298 Uiso 1 1 calc R
C39 C 0.3926(8) 0.5635(13) 1.1748(7) 0.216(10) Uani 1 1 d DU
H39A H 0.4180 0.5810 1.1476 0.324 Uiso 1 1 calc R
H39B H 0.4099 0.5187 1.1870 0.324 Uiso 1 1 calc R
H39C H 0.3959 0.5958 1.2042 0.324 Uiso 1 1 calc R
C40 C 0.2992(9) 0.4812(6) 1.1301(5) 0.144(6) Uani 1 1 d DU
H40A H 0.3015 0.4482 1.1589 0.216 Uiso 1 1 calc R
H40B H 0.3286 0.4666 1.1048 0.216 Uiso 1 1 calc R
H40C H 0.2542 0.4835 1.1128 0.216 Uiso 1 1 calc R
N1 N 0.3351(3) 0.5848(3) 0.8458(2) 0.0427(14) Uani 1 1 d DU
C41 C 0.3024(4) 0.5526(5) 0.8048(3) 0.056(2) Uani 1 1 d DU
H41 H 0.2605 0.5698 0.7916 0.067 Uiso 1 1 calc R
C42 C 0.3262(5) 0.4955(5) 0.7802(4) 0.067(2) Uani 1 1 d DU
H42 H 0.3005 0.4738 0.7518 0.081 Uiso 1 1 calc R
C43 C 0.3863(6) 0.4717(5) 0.7974(4) 0.074(3) Uani 1 1 d DU
H43 H 0.4039 0.4335 0.7808 0.089 Uiso 1 1 calc R
C44 C 0.4214(6) 0.5025(5) 0.8384(4) 0.079(3) Uani 1 1 d DU
H44 H 0.4641 0.4865 0.8507 0.095 Uiso 1 1 calc R
C45 C 0.3935(4) 0.5601(4) 0.8635(4) 0.061(2) Uani 1 1 d DU
H45 H 0.4174 0.5807 0.8933 0.073 Uiso 1 1 calc R
N2 N 0.1082(3) 0.7696(3) 1.0015(2) 0.0449(15) Uani 1 1 d DU
C46 C 0.0665(10) 0.8162(14) 1.0027(9) 0.33(2) Uani 1 1 d DU
H46 H 0.0669 0.8516 0.9773 0.398 Uiso 1 1 calc R
C47 C 0.0195(11) 0.8215(15) 1.0375(9) 0.34(2) Uani 1 1 d DU
H47 H -0.0094 0.8597 1.0343 0.411 Uiso 1 1 calc R
C48 C 0.0136(5) 0.7783(7) 1.0729(4) 0.091(4) Uani 1 1 d DU
H48 H -0.0152 0.7834 1.0990 0.109 Uiso 1 1 calc R
C49 C 0.0518(11) 0.7258(14) 1.0694(10) 0.35(2) Uani 1 1 d DU
H49 H 0.0441 0.6847 1.0876 0.420 Uiso 1 1 calc R
C50 C 0.1058(12) 0.7286(16) 1.0382(10) 0.37(3) Uani 1 1 d DU
H50 H 0.1413 0.6976 1.0462 0.449 Uiso 1 1 calc R
C51 C 0.2939(4) 1.0228(4) 0.8579(3) 0.0502(19) Uani 1 1 d U
H51 H 0.2628 1.0209 0.8825 0.060 Uiso 1 1 calc R
C52 C 0.3132(5) 1.0886(5) 0.8403(4) 0.060(2) Uani 1 1 d U
H52 H 0.2948 1.1295 0.8524 0.072 Uiso 1 1 calc R
C53 C 0.3595(5) 1.0915(5) 0.8051(4) 0.070(3) Uani 1 1 d U
H53 H 0.3735 1.1344 0.7928 0.085 Uiso 1 1 calc R
C54 C 0.3851(5) 1.0299(5) 0.7881(4) 0.064(2) Uani 1 1 d U
H54 H 0.4166 1.0308 0.7639 0.077 Uiso 1 1 calc R
C55 C 0.3642(4) 0.9668(5) 0.8068(3) 0.053(2) Uani 1 1 d U
H55 H 0.3827 0.9255 0.7953 0.064 Uiso 1 1 calc R
C56 C 0.4546(5) 0.9358(5) 1.0834(4) 0.061(2) Uani 1 1 d U
H56 H 0.4156 0.9281 1.0992 0.074 Uiso 1 1 calc R
C57 C 0.4878(5) 0.9986(6) 1.0939(4) 0.072(3) Uani 1 1 d U
H57 H 0.4712 1.0324 1.1156 0.086 Uiso 1 1 calc R
C58 C 0.5470(5) 1.0101(5) 1.0713(4) 0.072(3) Uani 1 1 d U
H58 H 0.5701 1.0523 1.0764 0.087 Uiso 1 1 calc R
C59 C 0.5702(5) 0.9569(5) 1.0413(4) 0.066(2) Uani 1 1 d U
H59 H 0.6105 0.9622 1.0271 0.079 Uiso 1 1 calc R
C60 C 0.5329(4) 0.8944(5) 1.0321(4) 0.059(2) Uani 1 1 d U
H60 H 0.5489 0.8588 1.0118 0.070 Uiso 1 1 calc R
C63 C 0.7867(14) 0.1621(11) 0.8582(12) 0.244(13) Uani 1 1 d U
H63 H 0.8062 0.1944 0.8829 0.293 Uiso 1 1 calc R
N5 N 0.8262(10) 0.1167(11) 0.8328(13) 0.257(13) Uani 1 1 d U
C64 C 0.7955(12) 0.0702(14) 0.8008(9) 0.187(10) Uani 1 1 d U
H64 H 0.8209 0.0415 0.7810 0.224 Uiso 1 1 calc R
C65 C 0.7306(12) 0.0625(17) 0.7954(8) 0.219(11) Uani 1 1 d U
H65 H 0.7116 0.0230 0.7780 0.263 Uiso 1 1 calc R
C66 C 0.6884(13) 0.114(2) 0.8158(8) 0.242(14) Uani 1 1 d U
H66 H 0.6423 0.1136 0.8067 0.291 Uiso 1 1 calc R
C61 C 0.7160(15) 0.1591(12) 0.8464(9) 0.199(11) Uani 1 1 d U
H61 H 0.6898 0.1917 0.8620 0.238 Uiso 1 1 calc R
C67 C 0.653(2) 0.2326(17) 0.6846(14) 0.243(16) Uani 1 1 d U
H67 H 0.6666 0.2465 0.7196 0.291 Uiso 1 1 calc R
C69 C 0.6893(10) 0.1858(14) 0.6635(11) 0.171(8) Uani 1 1 d U
H69 H 0.7257 0.1640 0.6829 0.205 Uiso 1 1 calc R
C70 C 0.6703(13) 0.1714(14) 0.6120(10) 0.180(10) Uani 1 1 d U
H70 H 0.6960 0.1429 0.5924 0.216 Uiso 1 1 calc R
C71 C 0.6128(16) 0.1995(11) 0.5900(9) 0.185(11) Uani 1 1 d U
H71 H 0.5960 0.1857 0.5557 0.222 Uiso 1 1 calc R
C72 C 0.5786(11) 0.2462(13) 0.6150(16) 0.207(15) Uani 1 1 d U
H72 H 0.5395 0.2671 0.5993 0.248 Uiso 1 1 calc R
N6 N 0.6034(17) 0.2593(15) 0.6612(14) 0.244(16) Uani 1 1 d U
N7 N 0.7499(16) 0.0606(15) 0.4717(9) 0.304(12) Uani 1 1 d U
C77 C 0.7263(18) 0.121(2) 0.4929(8) 0.31(2) Uani 1 1 d U
H77 H 0.6834 0.1319 0.5006 0.375 Uiso 1 1 calc R
C78 C 0.785(2) 0.162(3) 0.4996(16) 0.35(2) Uani 1 1 d U
H78 H 0.7847 0.1968 0.5256 0.418 Uiso 1 1 calc R
C73 C 0.841(3) 0.1621(18) 0.4765(13) 0.317(17) Uani 1 1 d U
H73 H 0.8679 0.2019 0.4757 0.380 Uiso 1 1 calc R
C74 C 0.8583(19) 0.099(3) 0.4536(18) 0.37(3) Uani 1 1 d U
H74 H 0.9005 0.0874 0.4448 0.444 Uiso 1 1 calc R
C75 C 0.8052(17) 0.0597(15) 0.4467(7) 0.219(13) Uani 1 1 d U
H75 H 0.8057 0.0257 0.4203 0.263 Uiso 1 1 calc R
C79 C 0.2937(4) 0.7710(4) 0.7801(3) 0.0412(17) Uani 1 1 d U
C80 C 0.3079(4) 0.7686(4) 0.7226(3) 0.0428(17) Uani 1 1 d U
C81 C 0.3263(5) 0.7068(5) 0.7012(4) 0.058(2) Uani 1 1 d U
H81 H 0.3291 0.6665 0.7222 0.070 Uiso 1 1 calc R
C82 C 0.3409(5) 0.7028(6) 0.6491(4) 0.067(3) Uani 1 1 d U
H82 H 0.3544 0.6605 0.6353 0.081 Uiso 1 1 calc R
C83 C 0.3353(6) 0.7619(6) 0.6178(4) 0.073(3) Uani 1 1 d U
H83 H 0.3444 0.7598 0.5825 0.087 Uiso 1 1 calc R
C84 C 0.3162(6) 0.8242(6) 0.6388(4) 0.078(3) Uani 1 1 d U
H84 H 0.3127 0.8642 0.6176 0.094 Uiso 1 1 calc R
C85 C 0.3019(5) 0.8282(5) 0.6913(4) 0.066(3) Uani 1 1 d U
H85 H 0.2884 0.8704 0.7053 0.080 Uiso 1 1 calc R
C86 C 0.4804(4) 0.7568(5) 1.1199(3) 0.0495(19) Uani 1 1 d U
C87 C 0.5250(4) 0.7456(5) 1.1705(3) 0.054(2) Uani 1 1 d U
C88 C 0.5028(5) 0.7680(7) 1.2182(4) 0.085(4) Uani 1 1 d U
H88 H 0.4602 0.7868 1.2185 0.101 Uiso 1 1 calc R
C89 C 0.5463(6) 0.7617(7) 1.2659(4) 0.083(3) Uani 1 1 d U
H89 H 0.5323 0.7770 1.2978 0.099 Uiso 1 1 calc R
C90 C 0.6094(5) 0.7332(5) 1.2660(4) 0.069(3) Uani 1 1 d U
H90 H 0.6377 0.7289 1.2976 0.083 Uiso 1 1 calc R
C91 C 0.6297(5) 0.7111(5) 1.2177(4) 0.067(2) Uani 1 1 d U
H91 H 0.6719 0.6915 1.2173 0.080 Uiso 1 1 calc R
C92 C 0.5875(5) 0.7181(4) 1.1698(4) 0.060(2) Uani 1 1 d U
H92 H 0.6020 0.7040 1.1377 0.072 Uiso 1 1 calc R
C93 C 0.1403(4) 0.8834(4) 0.8744(3) 0.0396(16) Uani 1 1 d U
C94 C 0.0831(4) 0.9298(4) 0.8546(3) 0.0433(18) Uani 1 1 d U
C95 C 0.0186(4) 0.9056(6) 0.8525(4) 0.069(3) Uani 1 1 d U
H95 H 0.0105 0.8605 0.8643 0.083 Uiso 1 1 calc R
C96 C -0.0347(5) 0.9480(7) 0.8328(5) 0.091(4) Uani 1 1 d U
H96 H -0.0784 0.9314 0.8309 0.109 Uiso 1 1 calc R
C97 C -0.0220(5) 1.0155(6) 0.8158(4) 0.078(3) Uani 1 1 d U
H97 H -0.0574 1.0443 0.8026 0.094 Uiso 1 1 calc R
C98 C 0.0418(5) 1.0398(6) 0.8184(4) 0.075(3) Uani 1 1 d U
H98 H 0.0497 1.0854 0.8077 0.091 Uiso 1 1 calc R
C99 C 0.0945(4) 0.9979(5) 0.8364(4) 0.058(2) Uani 1 1 d U
H99 H 0.1380 1.0144 0.8366 0.070 Uiso 1 1 calc R
C100 C 0.1529(3) 0.6404(4) 0.8818(3) 0.0341(15) Uani 1 1 d U
C101 C 0.0365(5) 0.6000(6) 0.8766(5) 0.079(3) Uani 1 1 d U
H101 H 0.0249 0.6435 0.8896 0.095 Uiso 1 1 calc R
C102 C 0.1025(4) 0.5870(5) 0.8699(3) 0.0510(19) Uani 1 1 d U
C103 C -0.0134(6) 0.5498(6) 0.8643(5) 0.088(3) Uani 1 1 d U
H103 H -0.0577 0.5598 0.8686 0.105 Uiso 1 1 calc R
C104 C 0.0036(6) 0.4869(6) 0.8463(4) 0.085(3) Uani 1 1 d U
H104 H -0.0292 0.4528 0.8390 0.102 Uiso 1 1 calc R
C105 C 0.0681(6) 0.4720(6) 0.8385(5) 0.085(3) Uani 1 1 d U
H105 H 0.0786 0.4281 0.8255 0.102 Uiso 1 1 calc R
C109 C 0.1182(5) 0.5214(5) 0.8497(4) 0.069(3) Uani 1 1 d U
H109 H 0.1619 0.5111 0.8439 0.083 Uiso 1 1 calc R
Fe1 Fe 0.29148(5) 0.86008(6) 0.87749(4) 0.0360(3) Uani 1 1 d U
Fe2 Fe 0.19253(5) 0.77023(6) 0.95167(4) 0.0373(3) Uani 1 1 d U
Fe3 Fe 0.29922(5) 0.68304(6) 0.88253(4) 0.0365(3) Uani 1 1 d U
Fe4 Fe 0.41280(5) 0.78960(6) 1.03514(4) 0.0407(3) Uani 1 1 d U
N3 N 0.3180(3) 0.9630(3) 0.8411(2) 0.0433(14) Uani 1 1 d U
N4 N 0.4747(3) 0.8860(4) 1.0524(3) 0.0511(16) Uani 1 1 d U
O1 O 0.2074(3) 0.6376(3) 0.8606(2) 0.0468(13) Uani 1 1 d U
O2 O 0.1422(2) 0.6873(3) 0.9164(2) 0.0470(13) Uani 1 1 d U
O3 O 0.2970(3) 0.7145(3) 0.8047(2) 0.0427(12) Uani 1 1 d U
O4 O 0.2792(2) 0.8304(3) 0.79878(19) 0.0413(12) Uani 1 1 d U
O5 O 0.1978(2) 0.9015(3) 0.8641(2) 0.0448(12) Uani 1 1 d U
O6 O 0.1277(2) 0.8284(3) 0.9002(2) 0.0420(12) Uani 1 1 d U
O7 O 0.2632(2) 0.7716(2) 0.90556(19) 0.0375(11) Uani 1 1 d U
O8 O 0.3376(3) 0.8501(3) 1.03294(19) 0.0454(13) Uani 1 1 d U
O9 O 0.3087(3) 0.9125(3) 0.94538(19) 0.0441(12) Uani 1 1 d U
O10 O 0.3029(3) 0.6326(3) 0.9508(2) 0.0456(13) Uani 1 1 d U
O11 O 0.3656(3) 0.7027(3) 1.0258(2) 0.0471(13) Uani 1 1 d U
O12 O 0.2396(3) 0.7105(3) 1.0075(2) 0.0456(13) Uani 1 1 d U
O13 O 0.4440(2) 0.7934(3) 0.9667(2) 0.0432(12) Uani 1 1 d U
O14 O 0.3873(2) 0.8375(3) 0.8782(2) 0.0417(12) Uani 1 1 d U
O15 O 0.3945(2) 0.7078(3) 0.8955(2) 0.0410(12) Uani 1 1 d U
O16 O 0.2174(2) 0.8571(3) 0.9908(2) 0.0437(12) Uani 1 1 d U
O17 O 0.4235(3) 0.7843(3) 1.1200(2) 0.0546(15) Uani 1 1 d U
O18 O 0.5000(3) 0.7403(3) 1.0753(2) 0.0516(14) Uani 1 1 d U
C1A C 0.4750(8) 0.541(2) 0.0215(8) 0.216(12) Uani 1 1 d U
C2A C 0.4558(13) 0.477(2) 0.0471(8) 0.243(15) Uani 1 1 d U
C3A C 0.5049(15) 0.594(2) -0.0128(9) 0.273(16) Uani 1 1 d U
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C6A C5A C4A 89(6) 3_656
C6A C4A C5A 118(5) 3_656
C5A C6A C4A 152(7) .
O16 P1 O8 113.0(3) .
O16 P1 O9 110.9(3) .
O8 P1 O9 111.0(3) .
O16 P1 C1 107.0(4) .
O8 P1 C1 104.8(3) .
O9 P1 C1 109.9(4) .
C2 C1 P1 116.8(5) .
C7 C2 C1 124.3(9) .
C7 C2 C3 106.3(8) .
C1 C2 C3 116.4(7) .
C9 C3 C4 106.0(10) .
C9 C3 C10 110.9(13) .
C4 C3 C10 102.5(12) .
C9 C3 C2 116.8(11) .
C4 C3 C2 102.4(7) .
C10 C3 C2 116.2(9) .
C8 C4 C3 101.0(9) .
C8 C4 C5 97.2(10) .
C3 C4 C5 101.5(10) .
C6 C5 C4 107.8(9) .
C5 C6 C7 99.3(9) .
C2 C7 C6 106.6(11) .
C2 C7 C8 104.6(10) .
C6 C7 C8 103.8(9) .
C4 C8 C7 94.6(8) .
O15 P2 O14 111.0(3) .
O15 P2 O13 112.8(3) .
O14 P2 O13 111.5(3) .
O15 P2 C21 108.5(3) .
O14 P2 C21 107.2(3) .
O13 P2 C21 105.5(3) .
C22 C21 P2 116.7(5) .
C27 C22 C21 127.2(10) .
C27 C22 C23 106.5(9) .
C21 C22 C23 113.1(8) .
C29 C23 C24 101.3(12) .
C29 C23 C30 122.4(15) .
C24 C23 C30 106.4(12) .
C29 C23 C22 116.3(14) .
C24 C23 C22 99.4(9) .
C30 C23 C22 107.6(11) .
C23 C24 C28 100.5(9) .
C23 C24 C25 99.4(11) .
C28 C24 C25 104.4(12) .
C26 C25 C24 112.9(12) .
C25 C26 C27 96.4(11) .
C22 C27 C28 99.5(10) .
C22 C27 C26 110.9(11) .
C28 C27 C26 105.4(11) .
C24 C28 C27 91.1(9) .
O12 P3 O11 112.5(3) .
O12 P3 O10 110.9(3) .
O11 P3 O10 111.8(3) .
O12 P3 C31 108.3(3) .
O11 P3 C31 106.3(3) .
O10 P3 C31 106.8(3) .
C32 C31 P3 114.1(6) .
C37 C32 C31 126.3(11) .
C37 C32 C33 106.2(9) .
C31 C32 C33 115.2(8) .
C34 C33 C39 105.8(12) .
C34 C33 C40 108.8(11) .
C39 C33 C40 116.3(13) .
C34 C33 C32 101.0(9) .
C39 C33 C32 113.6(13) .
C40 C33 C32 110.0(9) .
C33 C34 C38 100.7(10) .
C33 C34 C35 99.6(12) .
C38 C34 C35 102.0(13) .
C36 C35 C34 110.3(14) .
C35 C36 C37 98.8(12) .
C32 C37 C38 102.5(12) .
C32 C37 C36 108.4(14) .
C38 C37 C36 103.4(13) .
C34 C38 C37 93.2(10) .
C45 N1 C41 117.1(7) .
C45 N1 Fe3 118.8(5) .
C41 N1 Fe3 124.0(6) .
N1 C41 C42 124.0(9) .
C43 C42 C41 118.7(9) .
C42 C43 C44 119.6(9) .
C43 C44 C45 119.3(10) .
N1 C45 C44 121.2(9) .
C50 N2 C46 111.0(11) .
C50 N2 Fe2 122.2(7) .
C46 N2 Fe2 125.5(8) .
N2 C46 C47 126.7(14) .
C48 C47 C46 123.2(14) .
C47 C48 C49 111.4(12) .
C48 C49 C50 121.3(17) .
N2 C50 C49 123.2(13) .
N3 C51 C52 123.0(9) .
C53 C52 C51 118.6(9) .
C52 C53 C54 118.6(9) .
C53 C54 C55 120.2(10) .
N3 C55 C54 121.9(9) .
N4 C56 C57 124.0(10) .
C56 C57 C58 118.4(10) .
C59 C58 C57 117.9(9) .
C58 C59 C60 120.3(10) .
N4 C60 C59 120.6(9) .
N5 C63 C61 120(2) .
C64 N5 C63 117(2) .
N5 C64 C65 123(2) .
C64 C65 C66 121(3) .
C61 C66 C65 117(3) .
C66 C61 C63 122(2) .
N6 C67 C69 124(3) .
C67 C69 C70 115(3) .
C71 C70 C69 117(2) .
C72 C71 C70 123(3) .
N6 C72 C71 114(2) .
C67 N6 C72 126(3) .
C75 N7 C77 122(3) .
N7 C77 C78 101(3) .
C73 C78 C77 133(4) .
C78 C73 C74 117(5) .
C75 C74 C73 108(4) .
C74 C75 N7 130(3) .
O3 C79 O4 126.0(7) .
O3 C79 C80 116.7(7) .
O4 C79 C80 117.3(7) .
C81 C80 C85 119.8(8) .
C81 C80 C79 119.6(8) .
C85 C80 C79 120.6(8) .
C80 C81 C82 121.3(9) .
C83 C82 C81 119.3(10) .
C84 C83 C82 119.8(9) .
C83 C84 C85 120.9(10) .
C80 C85 C84 119.0(9) .
O17 C86 O18 118.6(7) .
O17 C86 C87 121.1(8) .
O18 C86 C87 120.2(8) .
C92 C87 C88 120.9(8) .
C92 C87 C86 120.8(9) .
C88 C87 C86 118.2(8) .
C87 C88 C89 118.7(10) .
C90 C89 C88 121.1(11) .
C89 C90 C91 118.7(9) .
C90 C91 C92 121.0(9) .
C87 C92 C91 119.7(10) .
O5 C93 O6 124.8(7) .
O5 C93 C94 117.3(7) .
O6 C93 C94 117.9(7) .
C95 C94 C99 119.1(8) .
C95 C94 C93 120.3(8) .
C99 C94 C93 120.6(7) .
C94 C95 C96 120.5(10) .
C97 C96 C95 119.2(10) .
C98 C97 C96 120.3(9) .
C97 C98 C99 120.8(10) .
C98 C99 C94 120.1(9) .
O1 C100 O2 122.2(6) .
O1 C100 C102 120.1(7) .
O2 C100 C102 117.6(7) .
C102 C101 C103 121.9(10) .
C101 C102 C109 117.7(9) .
C101 C102 C100 120.8(8) .
C109 C102 C100 121.5(8) .
C104 C103 C101 118.9(11) .
C103 C104 C105 121.3(10) .
C104 C105 C109 120.6(11) .
C105 C109 C102 119.6(10) .
O7 Fe1 O14 97.7(2) .
O7 Fe1 O9 98.8(2) .
O14 Fe1 O9 91.6(2) .
O7 Fe1 O5 95.3(2) .
O14 Fe1 O5 166.2(2) .
O9 Fe1 O5 90.8(2) .
O7 Fe1 O4 96.0(2) .
O14 Fe1 O4 87.6(2) .
O9 Fe1 O4 165.1(2) .
O5 Fe1 O4 86.6(2) .
O7 Fe1 N3 176.2(2) .
O14 Fe1 N3 85.2(2) .
O9 Fe1 N3 83.5(2) .
O5 Fe1 N3 81.5(2) .
O4 Fe1 N3 81.6(2) .
O7 Fe2 O16 97.3(2) .
O7 Fe2 O12 96.3(2) .
O16 Fe2 O12 93.1(2) .
O7 Fe2 O2 96.4(2) .
O16 Fe2 O2 164.6(2) .
O12 Fe2 O2 92.2(2) .
O7 Fe2 O6 94.1(2) .
O16 Fe2 O6 88.2(2) .
O12 Fe2 O6 169.2(2) .
O2 Fe2 O6 83.9(2) .
O7 Fe2 N2 177.5(2) .
O16 Fe2 N2 83.6(2) .
O12 Fe2 N2 86.0(2) .
O2 Fe2 N2 82.4(2) .
O6 Fe2 N2 83.6(2) .
O7 Fe3 O15 97.5(2) .
O7 Fe3 O10 98.1(2) .
O15 Fe3 O10 92.0(2) .
O7 Fe3 O3 93.6(2) .
O15 Fe3 O3 90.2(2) .
O10 Fe3 O3 167.7(2) .
O7 Fe3 O1 95.2(2) .
O15 Fe3 O1 167.1(2) .
O10 Fe3 O1 88.4(2) .
O3 Fe3 O1 86.9(2) .
O7 Fe3 N1 172.9(2) .
O15 Fe3 N1 85.2(2) .
O10 Fe3 N1 88.4(2) .
O3 Fe3 N1 79.8(2) .
O1 Fe3 N1 81.9(2) .
O8 Fe4 O13 107.2(2) .
O8 Fe4 O11 98.0(2) .
O13 Fe4 O11 97.6(2) .
O8 Fe4 O17 92.7(2) .
O13 Fe4 O17 155.1(2) .
O11 Fe4 O17 94.3(2) .
O8 Fe4 O18 152.7(2) .
O13 Fe4 O18 96.1(2) .
O11 Fe4 O18 92.7(2) .
O17 Fe4 O18 61.4(2) .
O8 Fe4 N4 86.0(2) .
O13 Fe4 N4 84.9(2) .
O11 Fe4 N4 174.4(2) .
O17 Fe4 N4 81.6(2) .
O18 Fe4 N4 82.0(2) .
C51 N3 C55 117.7(7) .
C51 N3 Fe1 120.4(6) .
C55 N3 Fe1 121.5(6) .
C56 N4 C60 118.7(8) .
C56 N4 Fe4 120.2(6) .
C60 N4 Fe4 121.1(6) .
C100 O1 Fe3 131.2(5) .
C100 O2 Fe2 136.6(5) .
C79 O3 Fe3 136.7(5) .
C79 O4 Fe1 126.6(5) .
C93 O5 Fe1 135.5(5) .
C93 O6 Fe2 128.0(5) .
Fe2 O7 Fe1 119.8(2) .
Fe2 O7 Fe3 119.3(2) .
Fe1 O7 Fe3 120.6(3) .
P1 O8 Fe4 147.6(3) .
P1 O9 Fe1 126.9(3) .
P3 O10 Fe3 127.2(3) .
P3 O11 Fe4 148.1(4) .
P3 O12 Fe2 130.3(3) .
P2 O13 Fe4 146.3(3) .
P2 O14 Fe1 129.7(3) .
P2 O15 Fe3 130.6(3) .
P1 O16 Fe2 128.5(3) .
C86 O17 Fe4 90.3(5) .
C86 O18 Fe4 89.3(5) .
C2A C1A C3A 165(3) .
C1A C2A C3A 105(2) 3_665
C1A C3A C2A 90(2) 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5A C6A 1.37(8) .
C5A C4A 1.95(9) 3_656
C4A C6A 1.46(8) .
C4A C5A 1.95(9) 3_656
P1 O16 1.513(5) .
P1 O8 1.524(5) .
P1 O9 1.529(5) .
P1 C1 1.777(7) .
C1 C2 1.539(2) .
C2 C7 1.339(14) .
C2 C3 1.542(2) .
C3 C9 1.539(2) .
C3 C4 1.539(2) .
C3 C10 1.541(2) .
C4 C8 1.539(2) .
C4 C5 1.540(2) .
C5 C6 1.539(2) .
C6 C7 1.540(2) .
C7 C8 1.541(2) .
P2 O15 1.519(6) .
P2 O14 1.528(5) .
P2 O13 1.533(5) .
P2 C21 1.798(7) .
C21 C22 1.542(10) .
C22 C27 1.323(14) .
C22 C23 1.595(12) .
C23 C29 1.473(15) .
C23 C24 1.494(14) .
C23 C30 1.585(14) .
C24 C28 1.514(13) .
C24 C25 1.545(15) .
C25 C26 1.426(15) .
C26 C27 1.612(14) .
C27 C28 1.605(13) .
P3 O12 1.513(5) .
P3 O11 1.528(6) .
P3 O10 1.529(5) .
P3 C31 1.790(7) .
C31 C32 1.534(10) .
C32 C37 1.307(14) .
C32 C33 1.591(12) .
C33 C34 1.490(13) .
C33 C39 1.490(14) .
C33 C40 1.574(14) .
C34 C38 1.510(14) .
C34 C35 1.581(15) .
C35 C36 1.449(16) .
C36 C37 1.610(17) .
C37 C38 1.588(15) .
N1 C45 1.297(10) .
N1 C41 1.312(10) .
N1 Fe3 2.244(6) .
C41 C42 1.367(11) .
C42 C43 1.317(13) .
C43 C44 1.321(13) .
C44 C45 1.415(12) .
N2 C50 1.217(13) .
N2 C46 1.224(13) .
N2 Fe2 2.222(6) .
C46 C47 1.365(14) .
C47 C48 1.231(16) .
C48 C49 1.271(17) .
C49 C50 1.412(15) .
C51 N3 1.326(10) .
C51 C52 1.400(12) .
C52 C53 1.358(14) .
C53 C54 1.370(14) .
C54 C55 1.375(12) .
C55 N3 1.344(10) .
C56 N4 1.323(11) .
C56 C57 1.382(14) .
C57 C58 1.395(15) .
C58 C59 1.377(14) .
C59 C60 1.412(13) .
C60 N4 1.341(11) .
C63 N5 1.38(2) .
C63 C61 1.42(3) .
N5 C64 1.31(3) .
C64 C65 1.31(3) .
C65 C66 1.43(3) .
C66 C61 1.24(4) .
C67 N6 1.22(4) .
C67 C69 1.30(3) .
C69 C70 1.34(3) .
C70 C71 1.34(3) .
C71 C72 1.33(4) .
C72 N6 1.24(4) .
N7 C75 1.34(3) .
N7 C77 1.38(4) .
C77 C78 1.42(6) .
C78 C73 1.32(5) .
C73 C74 1.39(5) .
C74 C75 1.30(5) .
C79 O3 1.239(9) .
C79 O4 1.273(9) .
C79 C80 1.510(11) .
C80 C81 1.364(12) .
C80 C85 1.379(12) .
C81 C82 1.381(12) .
C82 C83 1.372(14) .
C83 C84 1.372(14) .
C84 C85 1.388(13) .
C86 O17 1.260(10) .
C86 O18 1.272(10) .
C86 C87 1.489(11) .
C87 C92 1.363(13) .
C87 C88 1.399(14) .
C88 C89 1.407(14) .
C89 C90 1.381(15) .
C90 C91 1.391(15) .
C91 C92 1.401(12) .
C93 O5 1.264(9) .
C93 O6 1.273(9) .
C93 C94 1.491(10) .
C94 C95 1.374(12) .
C94 C99 1.403(12) .
C95 C96 1.388(13) .
C96 C97 1.389(15) .
C97 C98 1.361(14) .
C98 C99 1.363(12) .
C100 O1 1.274(8) .
C100 O2 1.283(8) .
C100 C102 1.444(11) .
C101 C102 1.381(12) .
C101 C103 1.397(14) .
C102 C109 1.400(13) .
C103 C104 1.339(15) .
C104 C105 1.367(15) .
C105 C109 1.384(14) .
Fe1 O7 1.938(5) .
Fe1 O14 1.973(5) .
Fe1 O9 1.977(5) .
Fe1 O5 2.035(5) .
Fe1 O4 2.050(5) .
Fe1 N3 2.254(7) .
Fe2 O7 1.937(5) .
Fe2 O16 1.963(5) .
Fe2 O12 1.967(5) .
Fe2 O2 2.026(5) .
Fe2 O6 2.056(5) .
Fe3 O7 1.952(5) .
Fe3 O15 1.965(5) .
Fe3 O10 1.966(5) .
Fe3 O3 2.047(5) .
Fe3 O1 2.059(5) .
Fe4 O8 1.898(5) .
Fe4 O13 1.904(5) .
Fe4 O11 1.910(6) .
Fe4 O17 2.127(5) .
Fe4 O18 2.140(6) .
Fe4 N4 2.235(7) .
C1A C2A 1.45(4) .
C1A C3A 1.51(4) .
C2A C3A 1.84(4) 3_665
C3A C2A 1.84(4) 3_665
