#------------------------------------------------------------------------------
#$Date: 2023-09-07 08:44:46 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/75/4307504.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_4307504
loop_
_publ_author_name
'Yu-Fei Song'
'John F. Berry'
'Eckhard Bill'
'Eberhard Bothe'
'Thomas Weyhermüller'
'Karl Wieghardt'
_publ_contact_author_address
;  Department of Chemistry
   University of Glasgow
   G12, 8QQ, Glasgow
   UK
;
_publ_contact_author_email       ysong@chem.gla.ac.uk
_publ_contact_author_name        'Y.-F. Song'
_publ_section_title
;
Iron Complexes of New Pentadentate Ligands Containing the
1,4,7-Triazacyclononane-1,4-diacetate Motif. Spectroscopic, Electro-, and
Photochemical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2208
_journal_page_last               2219
_journal_paper_doi               10.1021/ic062001j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C71 H122 F6 Fe4 N12 Na O35 P'
_chemical_formula_weight         2095.18
_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                 97.229(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4915(6)
_cell_length_b                   16.5318(6)
_cell_length_c                   36.239(2)
_cell_measurement_temperature    100(2)
_cell_volume                     9801.5(7)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method
'1673 images at 0.5 deg. stepwise rotation in omega and phi, 30 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            115757
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.8452
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         17196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+89.1320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2203
_reflns_number_gt                14763
_reflns_number_total             17196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062001jsi20070105_015228_2.cif
_cod_data_source_block           17
_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.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_enum 1527 2010-12-29 10:47:43Z saulius 

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C35.5 H61 F3 Fe2 N6 Na0.5 O17.5 P0.5'
_cod_original_formula_weight         1047.59
_cod_original_formula_units_Z            8
_cod_database_code               4307504
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.79443(5) 0.34015(5) 0.15341(2) 0.0154(2) Uani 1 1 d . . .
Fe2 Fe 0.77590(5) 0.12496(5) 0.14878(2) 0.0149(2) Uani 1 1 d . . .
O1 O 0.7841(3) 0.2329(3) 0.14747(12) 0.0191(9) Uani 1 1 d . . .
N1 N 0.8758(3) 0.3607(3) 0.10935(15) 0.0198(12) Uani 1 1 d . . .
C2 C 0.8552(4) 0.4439(4) 0.09488(18) 0.0217(14) Uani 1 1 d . . .
H2A H 0.8001 0.4432 0.0804 0.026 Uiso 1 1 calc R . .
H2B H 0.8949 0.4602 0.0779 0.026 Uiso 1 1 calc R . .
C3 C 0.8565(4) 0.5054(4) 0.12591(19) 0.0249(15) Uani 1 1 d . . .
H3A H 0.9139 0.5169 0.1360 0.030 Uiso 1 1 calc R . .
H3B H 0.8316 0.5564 0.1157 0.030 Uiso 1 1 calc R . .
N4 N 0.8114(3) 0.4767(3) 0.15674(15) 0.0204(12) Uani 1 1 d . . .
C5 C 0.8594(4) 0.4921(4) 0.19355(19) 0.0241(15) Uani 1 1 d . . .
H5A H 0.8247 0.4827 0.2135 0.029 Uiso 1 1 calc R . .
H5B H 0.8780 0.5491 0.1950 0.029 Uiso 1 1 calc R . .
C6 C 0.9338(4) 0.4352(4) 0.1988(2) 0.0257(15) Uani 1 1 d . . .
H6A H 0.9755 0.4549 0.1835 0.031 Uiso 1 1 calc R . .
H6B H 0.9582 0.4363 0.2252 0.031 Uiso 1 1 calc R . .
N7 N 0.9114(3) 0.3497(3) 0.18789(15) 0.0210(12) Uani 1 1 d . . .
C8 C 0.9696(4) 0.3130(4) 0.1645(2) 0.0257(15) Uani 1 1 d . . .
H8A H 0.9569 0.2548 0.1607 0.031 Uiso 1 1 calc R . .
H8B H 1.0260 0.3177 0.1774 0.031 Uiso 1 1 calc R . .
C9 C 0.9639(4) 0.3553(4) 0.1271(2) 0.0255(15) Uani 1 1 d . . .
H9A H 0.9872 0.4104 0.1304 0.031 Uiso 1 1 calc R . .
H9B H 0.9963 0.3250 0.1104 0.031 Uiso 1 1 calc R . .
C10 C 0.8575(4) 0.2998(4) 0.07888(19) 0.0232(15) Uani 1 1 d . . .
H10A H 0.7982 0.3010 0.0702 0.028 Uiso 1 1 calc R . .
H10B H 0.8708 0.2453 0.0892 0.028 Uiso 1 1 calc R . .
C11 C 0.9042(4) 0.3132(5) 0.0454(2) 0.0314(17) Uani 1 1 d . . .
C12 C 0.9770(5) 0.2733(6) 0.0425(2) 0.050(2) Uani 1 1 d . . .
H12 H 0.9976 0.2350 0.0609 0.060 Uiso 1 1 calc R . .
C13 C 1.0206(6) 0.2897(7) 0.0121(3) 0.057(3) Uani 1 1 d . . .
H13 H 1.0705 0.2624 0.0100 0.068 Uiso 1 1 calc R . .
C14 C 0.9908(6) 0.3445(7) -0.0140(3) 0.056(3) Uani 1 1 d . . .
H14 H 1.0215 0.3568 -0.0337 0.068 Uiso 1 1 calc R . .
C15 C 0.9171(6) 0.3828(6) -0.0124(2) 0.052(2) Uani 1 1 d . . .
H15 H 0.8962 0.4195 -0.0314 0.062 Uiso 1 1 calc R . .
C16 C 0.8735(5) 0.3668(5) 0.0174(2) 0.0372(19) Uani 1 1 d . . .
H16 H 0.8225 0.3927 0.0186 0.045 Uiso 1 1 calc R . .
C17 C 0.7266(4) 0.5085(4) 0.15346(19) 0.0240(15) Uani 1 1 d . . .
H17A H 0.7243 0.5610 0.1403 0.029 Uiso 1 1 calc R . .
H17B H 0.7114 0.5180 0.1787 0.029 Uiso 1 1 calc R . .
C18 C 0.6649(4) 0.4507(4) 0.13258(18) 0.0216(14) Uani 1 1 d . . .
O19 O 0.5950(3) 0.4754(3) 0.12264(14) 0.0305(12) Uani 1 1 d . . .
O20 O 0.6897(3) 0.3789(3) 0.12709(12) 0.0208(10) Uani 1 1 d . . .
C21 C 0.8999(4) 0.3015(4) 0.22072(18) 0.0220(14) Uani 1 1 d . . .
H21A H 0.9441 0.3134 0.2411 0.026 Uiso 1 1 calc R . .
H21B H 0.9023 0.2432 0.2147 0.026 Uiso 1 1 calc R . .
C22 C 0.8166(4) 0.3215(4) 0.23329(19) 0.0216(14) Uani 1 1 d . . .
O23 O 0.8067(3) 0.3148(3) 0.26609(13) 0.0288(11) Uani 1 1 d . . .
O24 O 0.7612(3) 0.3439(3) 0.20673(12) 0.0216(10) Uani 1 1 d . . .
N31 N 0.6707(3) 0.1168(3) 0.10406(15) 0.0184(11) Uani 1 1 d . . .
C32 C 0.5928(4) 0.1130(5) 0.12112(18) 0.0239(15) Uani 1 1 d . . .
H32A H 0.5723 0.0567 0.1202 0.029 Uiso 1 1 calc R . .
H32B H 0.5511 0.1474 0.1066 0.029 Uiso 1 1 calc R . .
C33 C 0.6055(4) 0.1416(4) 0.16106(19) 0.0232(15) Uani 1 1 d . . .
H33A H 0.6161 0.2006 0.1618 0.028 Uiso 1 1 calc R . .
H33B H 0.5556 0.1312 0.1729 0.028 Uiso 1 1 calc R . .
N34 N 0.6758(3) 0.0985(3) 0.18190(14) 0.0182(11) Uani 1 1 d . . .
C35 C 0.6606(4) 0.0099(4) 0.18539(19) 0.0231(15) Uani 1 1 d . . .
H35A H 0.6123 -0.0055 0.1678 0.028 Uiso 1 1 calc R . .
H35B H 0.6482 -0.0019 0.2109 0.028 Uiso 1 1 calc R . .
C36 C 0.7331(4) -0.0405(4) 0.17756(19) 0.0224(14) Uani 1 1 d . . .
H36A H 0.7768 -0.0371 0.1989 0.027 Uiso 1 1 calc R . .
H36B H 0.7165 -0.0979 0.1742 0.027 Uiso 1 1 calc R . .
N37 N 0.7641(3) -0.0106(3) 0.14343(15) 0.0192(12) Uani 1 1 d . . .
C38 C 0.7044(4) -0.0305(4) 0.10967(19) 0.0250(15) Uani 1 1 d . . .
H38A H 0.6525 -0.0492 0.1178 0.030 Uiso 1 1 calc R . .
H38B H 0.7267 -0.0753 0.0959 0.030 Uiso 1 1 calc R . .
C39 C 0.6870(4) 0.0413(4) 0.08376(18) 0.0212(14) Uani 1 1 d . . .
H39A H 0.7344 0.0502 0.0700 0.025 Uiso 1 1 calc R . .
H39B H 0.6390 0.0289 0.0654 0.025 Uiso 1 1 calc R . .
C40 C 0.6705(4) 0.1880(4) 0.07762(18) 0.0212(14) Uani 1 1 d . . .
H40A H 0.7247 0.1914 0.0687 0.025 Uiso 1 1 calc R . .
H40B H 0.6626 0.2383 0.0916 0.025 Uiso 1 1 calc R . .
C41 C 0.6052(4) 0.1845(4) 0.0439(2) 0.0271(16) Uani 1 1 d . . .
C42 C 0.6201(5) 0.1426(4) 0.0126(2) 0.0329(18) Uani 1 1 d . . .
H42 H 0.6717 0.1176 0.0119 0.040 Uiso 1 1 calc R . .
C43 C 0.5600(6) 0.1365(6) -0.0182(2) 0.050(2) Uani 1 1 d . . .
H43 H 0.5707 0.1072 -0.0396 0.060 Uiso 1 1 calc R . .
C44 C 0.4847(6) 0.1737(8) -0.0173(3) 0.069(4) Uani 1 1 d . . .
H44 H 0.4433 0.1696 -0.0380 0.083 Uiso 1 1 calc R . .
C45 C 0.4710(5) 0.2155(8) 0.0132(3) 0.070(4) Uani 1 1 d . . .
H45 H 0.4196 0.2413 0.0138 0.084 Uiso 1 1 calc R . .
C46 C 0.5308(5) 0.2218(6) 0.0441(2) 0.046(2) Uani 1 1 d . . .
H46 H 0.5200 0.2519 0.0653 0.055 Uiso 1 1 calc R . .
C47 C 0.7056(4) 0.1333(4) 0.21815(19) 0.0241(15) Uani 1 1 d . . .
H47A H 0.6711 0.1151 0.2370 0.029 Uiso 1 1 calc R . .
H47B H 0.7034 0.1931 0.2169 0.029 Uiso 1 1 calc R . .
C48 C 0.7937(4) 0.1051(4) 0.22867(18) 0.0207(14) Uani 1 1 d . . .
O49 O 0.8194(3) 0.0831(3) 0.26048(13) 0.0303(12) Uani 1 1 d . . .
O50 O 0.8366(3) 0.1055(3) 0.20091(12) 0.0203(10) Uani 1 1 d . . .
C51 C 0.8477(4) -0.0396(4) 0.13945(19) 0.0213(14) Uani 1 1 d . . .
H51A H 0.8442 -0.0891 0.1239 0.026 Uiso 1 1 calc R . .
H51B H 0.8765 -0.0536 0.1643 0.026 Uiso 1 1 calc R . .
C52 C 0.8957(4) 0.0246(4) 0.12163(18) 0.0233(15) Uani 1 1 d . . .
O53 O 0.9595(3) 0.0051(3) 0.10944(15) 0.0379(13) Uani 1 1 d . . .
O54 O 0.8683(3) 0.0976(3) 0.12081(13) 0.0210(10) Uani 1 1 d . . .
Fe3 Fe 0.39095(5) 0.73448(6) 0.14251(3) 0.0173(2) Uani 1 1 d . . .
Fe4 Fe 0.17327(5) 0.74443(5) 0.13857(3) 0.0180(2) Uani 1 1 d . . .
O61 O 0.2815(3) 0.7407(3) 0.13797(12) 0.0209(10) Uani 1 1 d . . .
N61 N 0.3983(3) 0.6435(3) 0.09847(15) 0.0175(11) Uani 1 1 d . . .
C62 C 0.4014(4) 0.5604(4) 0.11611(19) 0.0208(14) Uani 1 1 d . . .
H62A H 0.3663 0.5228 0.0999 0.025 Uiso 1 1 calc R . .
H62B H 0.4581 0.5396 0.1184 0.025 Uiso 1 1 calc R . .
C63 C 0.3729(4) 0.5627(4) 0.15414(18) 0.0206(14) Uani 1 1 d . . .
H63A H 0.3132 0.5726 0.1516 0.025 Uiso 1 1 calc R . .
H63B H 0.3839 0.5099 0.1667 0.025 Uiso 1 1 calc R . .
N64 N 0.4165(3) 0.6281(3) 0.17684(15) 0.0200(12) Uani 1 1 d . . .
C65 C 0.5058(4) 0.6102(4) 0.18633(19) 0.0222(14) Uani 1 1 d . . .
H65A H 0.5213 0.5654 0.1705 0.027 Uiso 1 1 calc R . .
H65B H 0.5167 0.5926 0.2126 0.027 Uiso 1 1 calc R . .
C66 C 0.5580(4) 0.6843(4) 0.1806(2) 0.0246(15) Uani 1 1 d . . .
H66A H 0.5550 0.7234 0.2010 0.030 Uiso 1 1 calc R . .
H66B H 0.6158 0.6679 0.1807 0.030 Uiso 1 1 calc R . .
N67 N 0.5277(3) 0.7227(3) 0.14442(15) 0.0192(12) Uani 1 1 d . . .
C68 C 0.5475(4) 0.6718(4) 0.11280(19) 0.0243(15) Uani 1 1 d . . .
H68A H 0.5644 0.6174 0.1222 0.029 Uiso 1 1 calc R . .
H68B H 0.5940 0.6962 0.1020 0.029 Uiso 1 1 calc R . .
C69 C 0.4752(4) 0.6637(4) 0.08270(18) 0.0203(14) Uani 1 1 d . . .
H69A H 0.4676 0.7151 0.0687 0.024 Uiso 1 1 calc R . .
H69B H 0.4868 0.6207 0.0651 0.024 Uiso 1 1 calc R . .
C70 C 0.3259(4) 0.6511(4) 0.06881(18) 0.0206(14) Uani 1 1 d . . .
H70A H 0.3209 0.7084 0.0609 0.025 Uiso 1 1 calc R . .
H70B H 0.2759 0.6370 0.0799 0.025 Uiso 1 1 calc R . .
C71 C 0.3288(4) 0.5992(4) 0.03451(19) 0.0250(15) Uani 1 1 d . . .
C72 C 0.3655(4) 0.6285(5) 0.0046(2) 0.0308(17) Uani 1 1 d . . .
H72 H 0.3882 0.6814 0.0057 0.037 Uiso 1 1 calc R . .
C73 C 0.3694(5) 0.5809(6) -0.0272(2) 0.041(2) Uani 1 1 d . . .
H73 H 0.3940 0.6016 -0.0476 0.049 Uiso 1 1 calc R . .
C74 C 0.3376(6) 0.5047(5) -0.0287(2) 0.045(2) Uani 1 1 d . . .
H74 H 0.3419 0.4718 -0.0498 0.055 Uiso 1 1 calc R . .
C75 C 0.2991(6) 0.4747(5) 0.0002(2) 0.050(2) Uani 1 1 d . . .
H75 H 0.2757 0.4221 -0.0013 0.060 Uiso 1 1 calc R . .
C76 C 0.2949(5) 0.5232(5) 0.0319(2) 0.0371(19) Uani 1 1 d . . .
H76 H 0.2683 0.5030 0.0518 0.045 Uiso 1 1 calc R . .
C77 C 0.3795(4) 0.6489(5) 0.21083(19) 0.0260(15) Uani 1 1 d . . .
H77A H 0.4018 0.6128 0.2315 0.031 Uiso 1 1 calc R . .
H77B H 0.3196 0.6405 0.2063 0.031 Uiso 1 1 calc R . .
C78 C 0.3974(4) 0.7360(5) 0.2217(2) 0.0293(17) Uani 1 1 d . . .
O79 O 0.3961(3) 0.7576(4) 0.25434(14) 0.0386(13) Uani 1 1 d . . .
O80 O 0.4117(3) 0.7841(3) 0.19498(13) 0.0268(11) Uani 1 1 d . . .
C81 C 0.5559(4) 0.8074(4) 0.1421(2) 0.0259(16) Uani 1 1 d . . .
H81A H 0.6060 0.8085 0.1297 0.031 Uiso 1 1 calc R . .
H81B H 0.5699 0.8291 0.1676 0.031 Uiso 1 1 calc R . .
C82 C 0.4914(4) 0.8614(4) 0.1207(2) 0.0241(15) Uani 1 1 d . . .
O83 O 0.5097(3) 0.9284(3) 0.11084(17) 0.0405(14) Uani 1 1 d . . .
O84 O 0.4172(3) 0.8325(3) 0.11565(13) 0.0213(10) Uani 1 1 d . . .
N91 N 0.1521(3) 0.8430(3) 0.09681(16) 0.0203(12) Uani 1 1 d . . .
C92 C 0.1507(4) 0.9224(4) 0.1160(2) 0.0248(15) Uani 1 1 d . . .
H92A H 0.0935 0.9411 0.1153 0.030 Uiso 1 1 calc R . .
H92B H 0.1808 0.9629 0.1029 0.030 Uiso 1 1 calc R . .
C93 C 0.1896(4) 0.9158(5) 0.1563(2) 0.0345(18) Uani 1 1 d . . .
H93A H 0.2494 0.9086 0.1571 0.041 Uiso 1 1 calc R . .
H93B H 0.1798 0.9663 0.1697 0.041 Uiso 1 1 calc R . .
N94 N 0.1549(4) 0.8466(4) 0.17464(17) 0.0303(14) Uani 1 1 d . . .
C95 C 0.0659(4) 0.8597(5) 0.1794(2) 0.0345(18) Uani 1 1 d . . .
H95A H 0.0615 0.8728 0.2057 0.041 Uiso 1 1 calc R . .
H95B H 0.0444 0.9063 0.1640 0.041 Uiso 1 1 calc R . .
C96 C 0.0151(4) 0.7862(5) 0.1683(2) 0.0319(17) Uani 1 1 d . . .
H96A H 0.0247 0.7448 0.1881 0.038 Uiso 1 1 calc R . .
H96B H -0.0435 0.8010 0.1655 0.038 Uiso 1 1 calc R . .
N97 N 0.0353(3) 0.7515(3) 0.13258(17) 0.0257(13) Uani 1 1 d . . .
C98 C 0.0069(4) 0.8071(4) 0.1012(2) 0.0285(16) Uani 1 1 d . . .
H98A H -0.0089 0.8594 0.1115 0.034 Uiso 1 1 calc R . .
H98B H -0.0424 0.7837 0.0866 0.034 Uiso 1 1 calc R . .
C99 C 0.0708(4) 0.8223(4) 0.0754(2) 0.0284(16) Uani 1 1 d . . .
H99A H 0.0766 0.7734 0.0602 0.034 Uiso 1 1 calc R . .
H99B H 0.0527 0.8674 0.0583 0.034 Uiso 1 1 calc R . .
C100 C 0.2177(4) 0.8416(4) 0.07092(19) 0.0244(15) Uani 1 1 d . . .
H10C H 0.2712 0.8529 0.0857 0.029 Uiso 1 1 calc R . .
H10D H 0.2203 0.7865 0.0605 0.029 Uiso 1 1 calc R . .
C101 C 0.2049(5) 0.9015(5) 0.0391(2) 0.0357(18) Uani 1 1 d . . .
C102 C 0.1535(6) 0.8802(6) 0.0063(2) 0.052(3) Uani 1 1 d . . .
H102 H 0.1300 0.8277 0.0042 0.063 Uiso 1 1 calc R . .
C103 C 0.1365(8) 0.9343(8) -0.0230(3) 0.078(4) Uani 1 1 d . . .
H103 H 0.1007 0.9201 -0.0447 0.093 Uiso 1 1 calc R . .
C104 C 0.1730(12) 1.0086(8) -0.0197(4) 0.103(6) Uani 1 1 d . . .
H104 H 0.1625 1.0457 -0.0397 0.123 Uiso 1 1 calc R . .
C105 C 0.2229(11) 1.0313(7) 0.0105(4) 0.094(5) Uani 1 1 d . . .
H105 H 0.2469 1.0836 0.0119 0.113 Uiso 1 1 calc R . .
C106 C 0.2395(7) 0.9757(5) 0.0408(3) 0.061(3) Uani 1 1 d . . .
H106 H 0.2751 0.9912 0.0623 0.073 Uiso 1 1 calc R . .
C107 C 0.2007(5) 0.8233(5) 0.2107(2) 0.039(2) Uani 1 1 d . . .
H10E H 0.1824 0.8566 0.2308 0.046 Uiso 1 1 calc R . .
H10F H 0.2597 0.8334 0.2102 0.046 Uiso 1 1 calc R . .
C108 C 0.1871(4) 0.7356(6) 0.2183(2) 0.038(2) Uani 1 1 d . . .
O109 O 0.1927(4) 0.7099(5) 0.25047(16) 0.0602(19) Uani 1 1 d . . .
O110 O 0.1711(3) 0.6897(3) 0.18966(14) 0.0291(12) Uani 1 1 d . . .
C111 C 0.0068(4) 0.6684(4) 0.1266(2) 0.0302(17) Uani 1 1 d . . .
H11A H -0.0449 0.6685 0.1095 0.036 Uiso 1 1 calc R . .
H11B H -0.0048 0.6453 0.1506 0.036 Uiso 1 1 calc R . .
C112 C 0.0693(4) 0.6146(4) 0.1104(2) 0.0300(16) Uani 1 1 d . . .
O113 O 0.0500(3) 0.5458(3) 0.10065(17) 0.0389(13) Uani 1 1 d . . .
O114 O 0.1407(3) 0.6460(3) 0.10944(14) 0.0252(11) Uani 1 1 d . . .
P200 P -0.23354(13) 0.73488(14) 0.06227(8) 0.0462(6) Uani 1 1 d . . .
F201 F -0.2820(6) 0.7151(6) 0.0248(3) 0.167(5) Uani 1 1 d . . .
F202 F -0.2733(5) 0.6590(4) 0.0806(3) 0.107(3) Uani 1 1 d . . .
F203 F -0.1635(3) 0.6752(4) 0.05436(18) 0.0674(17) Uani 1 1 d . . .
F204 F -0.1860(6) 0.8075(5) 0.0479(3) 0.122(3) Uani 1 1 d . . .
F205 F -0.3045(4) 0.7909(4) 0.0726(3) 0.116(3) Uani 1 1 d . . .
F206 F -0.1846(5) 0.7562(6) 0.1008(2) 0.114(3) Uani 1 1 d . . .
Na1 Na 0.4848(3) 0.3509(3) 0.20279(14) 0.0810(14) Uani 1 1 d . A .
O500 O 0.3577(6) 0.2817(6) 0.1864(3) 0.099(3) Uani 1 1 d . . .
O510 O 0.4297(5) 0.4473(5) 0.2328(2) 0.078(2) Uani 1 1 d . . .
O520 O 0.5293(4) 0.2457(5) 0.2403(2) 0.067(2) Uani 1 1 d . . .
O530 O 0.6112(4) 0.4181(4) 0.22055(19) 0.0555(17) Uani 1 1 d . . .
O540 O 0.4875(6) 0.3556(7) 0.1398(3) 0.110(3) Uani 1 1 d . . .
C541 C 0.4181(12) 0.3495(14) 0.1070(7) 0.067(6) Uani 0.50 1 d P A 1
O545 O 0.3854(19) 0.196(2) 0.1243(8) 0.220(19) Uani 0.50 1 d P B 2
O300 O 0.6644(3) 0.2760(4) 0.29213(17) 0.0474(15) Uani 1 1 d . . .
H300 H 0.6997 0.2923 0.2791 0.071 Uiso 1 1 calc R . .
C301 C 0.6976(5) 0.2179(5) 0.3161(2) 0.042(2) Uani 1 1 d . . .
H30A H 0.7260 0.1778 0.3025 0.063 Uiso 1 1 calc R . .
H30B H 0.6542 0.1912 0.3278 0.063 Uiso 1 1 calc R . .
H30C H 0.7366 0.2429 0.3354 0.063 Uiso 1 1 calc R . .
O310 O 0.1823(5) 0.4494(5) 0.0967(2) 0.076(2) Uani 1 1 d . . .
H310 H 0.1825 0.4277 0.1177 0.113 Uiso 1 1 calc R . .
C311 C 0.1494(10) 0.3957(9) 0.0691(5) 0.119(6) Uani 1 1 d . . .
H31A H 0.1924 0.3783 0.0544 0.179 Uiso 1 1 calc R . .
H31B H 0.1057 0.4226 0.0528 0.179 Uiso 1 1 calc R . .
H31C H 0.1272 0.3484 0.0807 0.179 Uiso 1 1 calc R . .
O400 O 0.9998(5) 0.5815(5) 0.2616(2) 0.076(2) Uani 1 1 d . . .
O410 O 0.9932(3) 0.0386(4) 0.21061(17) 0.0472(15) Uani 1 1 d . . .
O420 O 0.3813(5) 0.6365(5) 0.3075(2) 0.084(2) Uani 1 1 d . . .
O430 O 0.0783(4) 0.5556(4) 0.2019(2) 0.069(2) Uani 1 1 d . . .
O440 O 0.3502(6) 0.9030(7) 0.2861(4) 0.137(5) Uani 1 1 d . . .
O450 O 0.2086(7) 0.3433(7) 0.1512(4) 0.052(3) Uani 0.50 1 d P . .
O460 O 1.0837(12) 0.4631(9) 0.3036(4) 0.084(5) Uani 0.50 1 d P . .
O470 O 0.2279(7) 0.5684(11) 0.2825(6) 0.104(5) Uani 0.494(11) 1 d P . .
O475 O 0.2733(7) 0.4968(11) 0.2372(6) 0.104(5) Uani 0.506(11) 1 d P . .
O480 O 0.3767(10) 1.0232(11) 0.1260(5) 0.108(5) Uani 0.643(16) 1 d P C 1
O490 O 1.0646(10) 0.1537(10) 0.1161(5) 0.076(5) Uani 0.50 1 d P D 1
C491 C 1.1294(16) 0.1414(14) 0.0961(8) 0.080(8) Uani 0.50 1 d P D 1
O485 O 0.3852(18) 1.039(2) 0.0954(10) 0.108(5) Uani 0.357(16) 1 d P C 2
O550 O 1.0568(11) 0.1016(11) 0.0730(11) 0.201(19) Uani 0.50 1 d P E 2
O555 O 1.1269(16) 0.2053(11) 0.1264(6) 0.120(8) Uani 0.50 1 d P F 2
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'
F F 0.0171 0.0103 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O20 101.47(19) . . ?
O1 Fe1 O24 96.25(19) . . ?
O20 Fe1 O24 97.07(18) . . ?
O1 Fe1 N7 101.9(2) . . ?
O20 Fe1 N7 156.4(2) . . ?
O24 Fe1 N7 77.35(19) . . ?
O1 Fe1 N1 97.0(2) . . ?
O20 Fe1 N1 99.94(19) . . ?
O24 Fe1 N1 155.88(19) . . ?
N7 Fe1 N1 80.2(2) . . ?
O1 Fe1 N4 175.7(2) . . ?
O20 Fe1 N4 78.33(19) . . ?
O24 Fe1 N4 88.08(19) . . ?
N7 Fe1 N4 78.6(2) . . ?
N1 Fe1 N4 78.8(2) . . ?
O1 Fe2 O54 98.54(19) . . ?
O1 Fe2 O50 98.68(19) . . ?
O54 Fe2 O50 96.74(18) . . ?
O1 Fe2 N34 106.0(2) . . ?
O54 Fe2 N34 155.31(19) . . ?
O50 Fe2 N34 77.27(18) . . ?
O1 Fe2 N31 95.5(2) . . ?
O54 Fe2 N31 101.10(19) . . ?
O50 Fe2 N31 155.27(18) . . ?
N34 Fe2 N31 79.38(19) . . ?
O1 Fe2 N37 173.6(2) . . ?
O54 Fe2 N37 78.08(19) . . ?
O50 Fe2 N37 87.16(18) . . ?
N34 Fe2 N37 77.7(2) . . ?
N31 Fe2 N37 79.98(19) . . ?
Fe2 O1 Fe1 171.7(3) . . ?
C2 N1 C10 110.1(5) . . ?
C2 N1 C9 111.5(5) . . ?
C10 N1 C9 111.4(5) . . ?
C2 N1 Fe1 105.0(4) . . ?
C10 N1 Fe1 110.0(4) . . ?
C9 N1 Fe1 108.5(4) . . ?
N1 C2 C3 112.1(5) . . ?
N4 C3 C2 112.3(5) . . ?
C17 N4 C5 113.7(5) . . ?
C17 N4 C3 112.4(5) . . ?
C5 N4 C3 111.0(5) . . ?
C17 N4 Fe1 103.8(4) . . ?
C5 N4 Fe1 105.4(4) . . ?
C3 N4 Fe1 110.1(4) . . ?
N4 C5 C6 109.4(5) . . ?
N7 C6 C5 112.2(5) . . ?
C21 N7 C8 113.5(5) . . ?
C21 N7 C6 110.6(5) . . ?
C8 N7 C6 112.3(5) . . ?
C21 N7 Fe1 103.4(4) . . ?
C8 N7 Fe1 103.5(4) . . ?
C6 N7 Fe1 113.1(4) . . ?
N7 C8 C9 110.4(5) . . ?
N1 C9 C8 110.7(5) . . ?
N1 C10 C11 114.3(5) . . ?
C12 C11 C16 119.0(7) . . ?
C12 C11 C10 121.2(7) . . ?
C16 C11 C10 119.7(7) . . ?
C11 C12 C13 119.9(9) . . ?
C14 C13 C12 119.7(9) . . ?
C13 C14 C15 121.5(8) . . ?
C14 C15 C16 119.1(9) . . ?
C11 C16 C15 120.6(9) . . ?
N4 C17 C18 112.4(5) . . ?
O19 C18 O20 124.6(6) . . ?
O19 C18 C17 118.5(6) . . ?
O20 C18 C17 116.9(6) . . ?
C18 O20 Fe1 120.2(4) . . ?
N7 C21 C22 109.6(5) . . ?
O23 C22 O24 125.4(6) . . ?
O23 C22 C21 120.1(6) . . ?
O24 C22 C21 114.5(6) . . ?
C22 O24 Fe1 116.1(4) . . ?
C39 N31 C32 112.7(5) . . ?
C39 N31 C40 108.9(5) . . ?
C32 N31 C40 111.0(5) . . ?
C39 N31 Fe2 103.8(4) . . ?
C32 N31 Fe2 109.5(4) . . ?
C40 N31 Fe2 110.7(4) . . ?
N31 C32 C33 111.0(5) . . ?
N34 C33 C32 110.1(5) . . ?
C47 N34 C33 114.9(5) . . ?
C47 N34 C35 110.5(5) . . ?
C33 N34 C35 112.7(5) . . ?
C47 N34 Fe2 102.8(4) . . ?
C33 N34 Fe2 102.6(4) . . ?
C35 N34 Fe2 112.7(4) . . ?
N34 C35 C36 112.3(5) . . ?
N37 C36 C35 109.6(5) . . ?
C36 N37 C51 113.3(5) . . ?
C36 N37 C38 110.3(5) . . ?
C51 N37 C38 111.7(5) . . ?
C36 N37 Fe2 107.2(4) . . ?
C51 N37 Fe2 105.0(4) . . ?
C38 N37 Fe2 109.1(4) . . ?
N37 C38 C39 112.7(5) . . ?
N31 C39 C38 112.4(5) . . ?
N31 C40 C41 114.9(5) . . ?
C46 C41 C42 118.8(7) . . ?
C46 C41 C40 121.3(7) . . ?
C42 C41 C40 119.9(6) . . ?
C41 C42 C43 120.8(8) . . ?
C44 C43 C42 119.6(9) . . ?
C45 C44 C43 119.2(9) . . ?
C44 C45 C46 121.3(10) . . ?
C41 C46 C45 120.2(9) . . ?
N34 C47 C48 107.8(5) . . ?
O49 C48 O50 124.6(6) . . ?
O49 C48 C47 121.9(6) . . ?
O50 C48 C47 113.5(5) . . ?
C48 O50 Fe2 117.6(4) . . ?
N37 C51 C52 110.9(5) . . ?
O53 C52 O54 123.3(6) . . ?
O53 C52 C51 119.0(6) . . ?
O54 C52 C51 117.7(6) . . ?
C52 O54 Fe2 119.4(4) . . ?
O61 Fe3 O84 100.86(19) . . ?
O61 Fe3 O80 96.3(2) . . ?
O84 Fe3 O80 96.2(2) . . ?
O61 Fe3 N64 102.7(2) . . ?
O84 Fe3 N64 156.22(19) . . ?
O80 Fe3 N64 78.2(2) . . ?
O61 Fe3 N61 96.8(2) . . ?
O84 Fe3 N61 99.7(2) . . ?
O80 Fe3 N61 157.08(19) . . ?
N64 Fe3 N61 80.6(2) . . ?
O61 Fe3 N67 176.2(2) . . ?
O84 Fe3 N67 78.75(18) . . ?
O80 Fe3 N67 87.53(19) . . ?
N64 Fe3 N67 77.95(19) . . ?
N61 Fe3 N67 79.53(19) . . ?
O61 Fe4 O114 99.8(2) . . ?
O61 Fe4 O110 97.2(2) . . ?
O114 Fe4 O110 94.8(2) . . ?
O61 Fe4 N94 104.4(2) . . ?
O114 Fe4 N94 155.4(2) . . ?
O110 Fe4 N94 77.5(2) . . ?
O61 Fe4 N91 95.1(2) . . ?
O114 Fe4 N91 103.4(2) . . ?
O110 Fe4 N91 156.0(2) . . ?
N94 Fe4 N91 79.5(2) . . ?
O61 Fe4 N97 173.8(2) . . ?
O114 Fe4 N97 77.8(2) . . ?
O110 Fe4 N97 88.7(2) . . ?
N94 Fe4 N97 78.7(2) . . ?
N91 Fe4 N97 80.0(2) . . ?
Fe4 O61 Fe3 173.9(3) . . ?
C69 N61 C70 110.1(5) . . ?
C69 N61 C62 112.3(5) . . ?
C70 N61 C62 111.0(5) . . ?
C69 N61 Fe3 104.5(4) . . ?
C70 N61 Fe3 110.4(4) . . ?
C62 N61 Fe3 108.4(4) . . ?
C63 C62 N61 111.3(5) . . ?
N64 C63 C62 109.8(5) . . ?
C77 N64 C63 114.0(5) . . ?
C77 N64 C65 110.5(5) . . ?
C63 N64 C65 112.1(5) . . ?
C77 N64 Fe3 102.6(4) . . ?
C63 N64 Fe3 103.1(4) . . ?
C65 N64 Fe3 113.9(4) . . ?
N64 C65 C66 111.5(5) . . ?
N67 C66 C65 109.3(5) . . ?
C81 N67 C66 112.4(5) . . ?
C81 N67 C68 113.0(5) . . ?
C66 N67 C68 110.8(5) . . ?
C81 N67 Fe3 103.7(4) . . ?
C66 N67 Fe3 106.8(4) . . ?
C68 N67 Fe3 109.8(4) . . ?
N67 C68 C69 112.0(5) . . ?
N61 C69 C68 111.9(5) . . ?
N61 C70 C71 115.7(5) . . ?
C76 C71 C72 118.5(7) . . ?
C76 C71 C70 121.3(7) . . ?
C72 C71 C70 120.2(6) . . ?
C71 C72 C73 120.9(7) . . ?
C74 C73 C72 119.5(8) . . ?
C73 C74 C75 120.9(8) . . ?
C74 C75 C76 119.2(8) . . ?
C71 C76 C75 121.0(8) . . ?
N64 C77 C78 110.5(6) . . ?
O79 C78 O80 124.2(8) . . ?
O79 C78 C77 119.8(7) . . ?
O80 C78 C77 116.0(6) . . ?
C78 O80 Fe3 114.8(4) . . ?
N67 C81 C82 112.2(5) . . ?
O83 C82 O84 123.7(6) . . ?
O83 C82 C81 120.1(6) . . ?
O84 C82 C81 116.1(6) . . ?
C82 O84 Fe3 119.5(4) . . ?
C92 N91 C99 112.2(5) . . ?
C92 N91 C100 110.9(5) . . ?
C99 N91 C100 109.6(5) . . ?
C92 N91 Fe4 109.8(4) . . ?
C99 N91 Fe4 103.8(4) . . ?
C100 N91 Fe4 110.3(4) . . ?
N91 C92 C93 110.8(6) . . ?
N94 C93 C92 110.3(6) . . ?
C93 N94 C107 114.6(6) . . ?
C93 N94 C95 112.2(6) . . ?
C107 N94 C95 109.5(6) . . ?
C93 N94 Fe4 103.8(4) . . ?
C107 N94 Fe4 103.5(5) . . ?
C95 N94 Fe4 112.8(5) . . ?
C96 C95 N94 111.7(6) . . ?
N97 C96 C95 111.4(6) . . ?
C111 N97 C96 112.8(6) . . ?
C111 N97 C98 113.8(6) . . ?
C96 N97 C98 109.9(5) . . ?
C111 N97 Fe4 105.5(4) . . ?
C96 N97 Fe4 105.6(4) . . ?
C98 N97 Fe4 108.7(4) . . ?
N97 C98 C99 113.3(5) . . ?
N91 C99 C98 111.3(6) . . ?
C101 C100 N91 114.8(6) . . ?
C106 C101 C102 117.9(9) . . ?
C106 C101 C100 122.8(8) . . ?
C102 C101 C100 119.3(7) . . ?
C103 C102 C101 121.6(11) . . ?
C104 C103 C102 117.8(13) . . ?
C105 C104 C103 122.9(12) . . ?
C104 C105 C106 119.0(12) . . ?
C101 C106 C105 120.7(11) . . ?
N94 C107 C108 110.1(7) . . ?
O109 C108 O110 122.9(9) . . ?
O109 C108 C107 120.8(8) . . ?
O110 C108 C107 116.3(7) . . ?
C108 O110 Fe4 116.1(5) . . ?
N97 C111 C112 112.5(6) . . ?
O113 C112 O114 124.9(7) . . ?
O113 C112 C111 119.2(6) . . ?
O114 C112 C111 115.9(6) . . ?
C112 O114 Fe4 120.3(5) . . ?
F201 P200 F204 95.6(7) . . ?
F201 P200 F206 179.2(5) . . ?
F204 P200 F206 84.2(5) . . ?
F201 P200 F203 91.1(4) . . ?
F204 P200 F203 90.6(4) . . ?
F206 P200 F203 89.7(4) . . ?
F201 P200 F205 90.9(5) . . ?
F204 P200 F205 92.6(5) . . ?
F206 P200 F205 88.4(5) . . ?
F203 P200 F205 176.0(5) . . ?
F201 P200 F202 90.4(6) . . ?
F204 P200 F202 173.3(5) . . ?
F206 P200 F202 89.9(5) . . ?
F203 P200 F202 86.2(4) . . ?
F205 P200 F202 90.4(4) . . ?
O510 Na1 O520 112.5(3) . . ?
O510 Na1 O540 122.1(4) . . ?
O520 Na1 O540 125.3(4) . . ?
O510 Na1 O530 85.9(3) . . ?
O520 Na1 O530 89.4(3) . . ?
O540 Na1 O530 97.3(3) . . ?
O510 Na1 O500 93.8(4) . . ?
O520 Na1 O500 89.4(3) . . ?
O540 Na1 O500 84.0(4) . . ?
O530 Na1 O500 178.6(4) . . ?
C541 O540 Na1 131.2(10) . . ?
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 O1 1.792(4) . ?
Fe1 O20 1.972(4) . ?
Fe1 O24 2.075(4) . ?
Fe1 N7 2.168(5) . ?
Fe1 N1 2.237(5) . ?
Fe1 N4 2.277(5) . ?
Fe2 O1 1.790(4) . ?
Fe2 O54 1.986(4) . ?
Fe2 O50 2.049(4) . ?
Fe2 N34 2.204(5) . ?
Fe2 N31 2.223(5) . ?
Fe2 N37 2.255(5) . ?
N1 C2 1.496(8) . ?
N1 C10 1.497(8) . ?
N1 C9 1.516(8) . ?
C2 C3 1.514(9) . ?
C3 N4 1.495(9) . ?
N4 C17 1.484(8) . ?
N4 C5 1.485(8) . ?
C5 C6 1.539(9) . ?
C6 N7 1.501(9) . ?
N7 C21 1.465(8) . ?
N7 C8 1.488(8) . ?
C8 C9 1.519(10) . ?
C10 C11 1.532(9) . ?
C11 C12 1.385(11) . ?
C11 C16 1.393(11) . ?
C12 C13 1.415(12) . ?
C13 C14 1.356(14) . ?
C14 C15 1.377(14) . ?
C15 C16 1.398(11) . ?
C17 C18 1.525(9) . ?
C18 O19 1.234(8) . ?
C18 O20 1.279(8) . ?
C21 C22 1.537(9) . ?
C22 O23 1.225(8) . ?
C22 O24 1.295(8) . ?
N31 C39 1.490(8) . ?
N31 C32 1.496(8) . ?
N31 C40 1.518(8) . ?
C32 C33 1.512(10) . ?
C33 N34 1.483(8) . ?
N34 C47 1.462(9) . ?
N34 C35 1.494(8) . ?
C35 C36 1.513(9) . ?
C36 N37 1.482(8) . ?
N37 C51 1.485(8) . ?
N37 C38 1.507(8) . ?
C38 C39 1.517(9) . ?
C40 C41 1.524(9) . ?
C41 C46 1.374(11) . ?
C41 C42 1.377(11) . ?
C42 C43 1.401(11) . ?
C43 C44 1.389(15) . ?
C44 C45 1.350(17) . ?
C45 C46 1.399(13) . ?
C47 C48 1.528(9) . ?
C48 O49 1.232(8) . ?
C48 O50 1.302(8) . ?
C51 C52 1.516(9) . ?
C52 O53 1.234(8) . ?
C52 O54 1.288(8) . ?
Fe3 O61 1.794(4) . ?
Fe3 O84 1.967(4) . ?
Fe3 O80 2.059(5) . ?
Fe3 N64 2.165(5) . ?
Fe3 N61 2.208(5) . ?
Fe3 N67 2.256(5) . ?
Fe4 O61 1.789(4) . ?
Fe4 O114 1.977(5) . ?
Fe4 O110 2.065(5) . ?
Fe4 N94 2.181(6) . ?
Fe4 N91 2.221(6) . ?
Fe4 N97 2.261(5) . ?
N61 C69 1.493(8) . ?
N61 C70 1.508(8) . ?
N61 C62 1.514(8) . ?
C62 C63 1.512(9) . ?
C63 N64 1.488(8) . ?
N64 C77 1.482(8) . ?
N64 C65 1.500(8) . ?
C65 C66 1.526(9) . ?
C66 N67 1.485(8) . ?
N67 C81 1.481(9) . ?
N67 C68 1.491(9) . ?
C68 C69 1.517(9) . ?
C70 C71 1.516(9) . ?
C71 C76 1.373(10) . ?
C71 C72 1.394(10) . ?
C72 C73 1.404(11) . ?
C73 C74 1.362(13) . ?
C74 C75 1.383(13) . ?
C75 C76 1.410(11) . ?
C77 C78 1.511(11) . ?
C78 O79 1.240(9) . ?
C78 O80 1.297(9) . ?
C81 C82 1.522(9) . ?
C82 O83 1.214(8) . ?
C82 O84 1.305(8) . ?
N91 C92 1.487(8) . ?
N91 C99 1.502(8) . ?
N91 C100 1.518(8) . ?
C92 C93 1.522(11) . ?
C93 N94 1.475(10) . ?
N94 C107 1.475(10) . ?
N94 C95 1.514(9) . ?
C95 C96 1.502(11) . ?
C96 N97 1.490(9) . ?
N97 C111 1.459(9) . ?
N97 C98 1.492(9) . ?
C98 C99 1.516(10) . ?
C100 C101 1.514(10) . ?
C101 C106 1.352(12) . ?
C101 C102 1.415(13) . ?
C102 C103 1.388(13) . ?
C103 C104 1.37(2) . ?
C104 C105 1.34(2) . ?
C105 C106 1.429(15) . ?
C107 C108 1.499(13) . ?
C108 O109 1.234(10) . ?
C108 O110 1.285(10) . ?
C111 C112 1.535(10) . ?
C112 O113 1.220(9) . ?
C112 O114 1.291(8) . ?
P200 F201 1.522(8) . ?
P200 F204 1.559(8) . ?
P200 F206 1.563(8) . ?
P200 F203 1.573(6) . ?
P200 F205 1.575(7) . ?
P200 F202 1.598(7) . ?
Na1 O510 2.191(10) . ?
Na1 O520 2.272(9) . ?
Na1 O540 2.291(12) . ?
Na1 O530 2.379(8) . ?
Na1 O500 2.395(11) . ?
O540 C541 1.54(2) . ?
O300 C301 1.364(10) . ?
O310 C311 1.396(15) . ?
O490 C491 1.38(3) . ?
