#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:11:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179316 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321351.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_4321351
loop_
_publ_author_name
'Seth M. Cohen'
'Brendon O'Sulliva'
'Kenneth N. Raymond'
_publ_contact_author
;
      Kenneth N. Raymond
      Department of Chemistry
      University of California
      Berkeley
      CA 94720-1460
      USA
;
_publ_contact_author_email       raymond@socrates.berkeley.edu
_publ_contact_author_fax         '1 510 4865283'
_publ_contact_author_phone       '1 510 6427219'
_publ_section_title
;
 Mixed Hydroxypyridinonate Ligands as Iron Chelators1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4339
_journal_page_last               4346
_journal_paper_doi               10.1021/ic000239g
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthetic
_chemical_formula_sum            'C29 H31 Fe K N7 O10'
_chemical_formula_weight         732.56
_chemical_name_common            K[Fe-TREN-Me-3,2-HOPOTAM]
_chemical_name_systematic
; 
K[Fe-TREN-Me-3,2-HOPOTAM]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 127.9190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.7556(12)
_cell_length_b                   14.0087(6)
_cell_length_c                   22.1557(9)
_cell_measurement_temperature    293(2)
_cell_volume                     7775.3(6)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω 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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18143
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       'Transparent plates'
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.203
_refine_ls_goodness_of_fit_obs   1.224
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_restrained_S_obs      1.224
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_obs          0.0706
_refine_ls_shift/esd_max         -0.150
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0150P)²+55.3498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1473
_refine_ls_wR_factor_obs         0.1259
_reflns_number_observed          5029
_reflns_number_total             6860
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000239g_2.cif
_cod_data_source_block           K[Fe-THT]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+55.3498P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+55.3498P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7775.3(5)
_cod_database_code               4321351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.10324(3) 0.21388(5) 0.54389(4) 0.0244(2) Uani 1 d . .
K1 K 0.00972(5) 0.32560(9) 0.34576(7) 0.0364(3) Uani 1 d . .
O33 O 0.05774(12) 0.2987(2) 0.5538(2) 0.0263(8) Uani 1 d . .
O32 O 0.15232(12) 0.2359(2) 0.6550(2) 0.0267(8) Uani 1 d . .
O23 O 0.03696(13) 0.1615(2) 0.4393(2) 0.0292(8) Uani 1 d . .
O12 O 0.16836(13) 0.1734(2) 0.5557(2) 0.0295(8) Uani 1 d . .
O22 O 0.10117(13) 0.0802(2) 0.5720(2) 0.0276(8) Uani 1 d . .
O13 O 0.11081(13) 0.3222(2) 0.4861(2) 0.0277(8) Uani 1 d . .
N13 N 0.1771(2) 0.3968(3) 0.4908(2) 0.0286(10) Uani 1 d . .
O21 O 0.0981(2) -0.2180(3) 0.5912(2) 0.0456(10) Uani 1 d . .
N22 N 0.1434(2) -0.0812(3) 0.6503(2) 0.0339(11) Uani 1 d . .
H21A H 0.1440(2) -0.0203(3) 0.6462(2) 0.041 Uiso 1 calc R .
O11 O 0.33371(13) 0.1800(3) 0.6634(2) 0.0376(9) Uani 1 d . .
N32 N 0.2256(2) 0.1750(3) 0.7980(2) 0.0346(11) Uani 1 d . .
H31A H 0.2094(2) 0.1687(3) 0.7498(2) 0.042 Uiso 1 calc R .
C17 C 0.1584(2) 0.3237(4) 0.5072(3) 0.0253(11) Uani 1 d . .
N12 N 0.2654(2) 0.0974(3) 0.6448(2) 0.0337(11) Uani 1 d . .
H11A H 0.2319(2) 0.0983(3) 0.6242(2) 0.040 Uiso 1 calc R .
O31 O 0.2235(2) 0.2381(3) 0.8892(2) 0.0533(12) Uani 1 d . .
C39 C 0.1287(2) 0.2727(3) 0.6824(3) 0.0253(11) Uani 1 d . .
C27 C 0.0300(2) 0.0719(4) 0.4434(3) 0.0250(11) Uani 1 d . .
C28 C 0.0661(2) 0.0238(4) 0.5155(3) 0.0241(11) Uani 1 d . .
C38 C 0.0774(2) 0.3130(4) 0.6266(3) 0.0292(12) Uani 1 d . .
N23 N -0.0099(2) 0.0221(3) 0.3823(2) 0.0316(10) Uani 1 d . .
C34 C 0.1515(2) 0.2748(4) 0.7601(3) 0.0293(12) Uani 1 d . .
C26 C -0.0152(2) -0.0744(4) 0.3881(3) 0.0363(13) Uani 1 d . .
H26A H -0.0436(2) -0.1074(4) 0.3458(3) 0.044 Uiso 1 calc R .
C23 C 0.1026(2) -0.1299(4) 0.5907(3) 0.0325(12) Uani 1 d . .
C14 C 0.2470(2) 0.2493(4) 0.5841(3) 0.0255(11) Uani 1 d . .
C15 C 0.2651(2) 0.3320(4) 0.5681(3) 0.0307(12) Uani 1 d . .
H15A H 0.3011(2) 0.3381(4) 0.5901(3) 0.037 Uiso 1 calc R .
N1 N 0.2580(2) -0.0040(3) 0.7600(2) 0.0295(10) Uani 1 d . .
C18 C 0.1933(2) 0.2444(3) 0.5509(3) 0.0241(11) Uani 1 d . .
C32 C 0.2764(2) 0.1263(4) 0.8510(3) 0.0369(13) Uani 1 d . .
H32B H 0.2888(2) 0.1362(4) 0.9029(3) 0.044 Uiso 1 calc R .
H32A H 0.3026(2) 0.1536(4) 0.8468(3) 0.044 Uiso 1 calc R .
C12 C 0.2961(2) 0.0140(4) 0.6891(3) 0.0351(13) Uani 1 d . .
H12A H 0.3300(2) 0.0150(4) 0.6979(3) 0.042 Uiso 1 calc R .
H12B H 0.2770(2) -0.0430(4) 0.6597(3) 0.042 Uiso 1 calc R .
C13 C 0.2855(2) 0.1725(4) 0.6340(3) 0.0287(12) Uani 1 d . .
C29 C -0.0458(2) 0.0722(4) 0.3088(3) 0.048(2) Uani 1 d . .
H29A H -0.0721(2) 0.0283(4) 0.2706(3) 0.072 Uiso 1 calc R .
H29B H -0.0255(2) 0.0974(4) 0.2936(3) 0.072 Uiso 1 calc R .
H29C H -0.0633(2) 0.1235(4) 0.3142(3) 0.072 Uiso 1 calc R .
C16 C 0.2303(2) 0.4013(4) 0.5213(3) 0.0308(12) Uani 1 d . .
H16A H 0.2424(2) 0.4530(4) 0.5095(3) 0.037 Uiso 1 calc R .
C21 C 0.2414(2) -0.1051(4) 0.7429(3) 0.0417(14) Uani 1 d . .
H21B H 0.2678(2) -0.1433(4) 0.7871(3) 0.050 Uiso 1 calc R .
H21C H 0.2412(2) -0.1253(4) 0.7008(3) 0.050 Uiso 1 calc R .
C11 C 0.3062(2) 0.0090(4) 0.7651(3) 0.0348(13) Uani 1 d . .
H11B H 0.3305(2) -0.0434(4) 0.7944(3) 0.042 Uiso 1 calc R .
H11C H 0.3238(2) 0.0674(4) 0.7931(3) 0.042 Uiso 1 calc R .
C33 C 0.2028(2) 0.2286(4) 0.8202(3) 0.0333(13) Uani 1 d . .
C24 C 0.0625(2) -0.0736(4) 0.5202(3) 0.0287(12) Uani 1 d . .
C36 C 0.0772(2) 0.3679(4) 0.7294(3) 0.0386(14) Uani 1 d . .
H36A H 0.0611(2) 0.4023(4) 0.7461(3) 0.046 Uiso 1 calc R .
C19 C 0.1398(2) 0.4728(4) 0.4379(3) 0.0405(14) Uani 1 d . .
H19A H 0.1590(2) 0.5197(4) 0.4319(3) 0.061 Uiso 1 calc R .
H19B H 0.1239(2) 0.5026(4) 0.4586(3) 0.061 Uiso 1 calc R .
H19C H 0.1123(2) 0.4452(4) 0.3890(3) 0.061 Uiso 1 calc R .
C31 C 0.2718(2) 0.0206(4) 0.8349(3) 0.0373(13) Uani 1 d . .
H31C H 0.3055(2) -0.0096(4) 0.8747(3) 0.045 Uiso 1 calc R .
H31B H 0.2448(2) -0.0057(4) 0.8377(3) 0.045 Uiso 1 calc R .
C37 C 0.0515(2) 0.3646(4) 0.6499(3) 0.0309(12) Uani 1 d . .
C25 C 0.0200(2) -0.1216(4) 0.4541(3) 0.0353(13) Uani 1 d . .
H25A H 0.0163(2) -0.1871(4) 0.4560(3) 0.042 Uiso 1 calc R .
C35 C 0.1240(2) 0.3237(4) 0.7822(3) 0.0405(14) Uani 1 d . .
H35A H 0.1383(2) 0.3255(4) 0.8335(3) 0.049 Uiso 1 calc R .
C22 C 0.1869(2) -0.1262(4) 0.7220(3) 0.0416(15) Uani 1 d . .
H22A H 0.1814(2) -0.1947(4) 0.7177(3) 0.050 Uiso 1 calc R .
H22B H 0.1863(2) -0.1038(4) 0.7629(3) 0.050 Uiso 1 calc R .
O41 O 0.0000 0.4651(5) 0.2500 0.046(2) Uani 1 d S .
O42 O -0.0821(2) 0.3333(4) 0.3237(3) 0.0476(12) Uani 1 d . .
N33 N -0.0233(2) 0.4069(3) 0.5230(2) 0.0347(11) Uani 1 d . .
H33A H -0.0087(2) 0.3716(3) 0.5088(2) 0.042 Uiso 1 calc R .
O34 O -0.0183(2) 0.4681(3) 0.6208(2) 0.0498(11) Uani 1 d . .
O43 O 0.0732(2) 0.2475(5) 0.3139(3) 0.0524(13) Uani 1 d . .
C40 C 0.0008(2) 0.4166(4) 0.5964(3) 0.0351(13) Uani 1 d . .
C41 C -0.0739(2) 0.4536(4) 0.4644(3) 0.044(2) Uani 1 d . .
H41A H -0.0846(2) 0.4373(4) 0.4147(3) 0.065 Uiso 1 calc R .
H41B H -0.0697(2) 0.5216(4) 0.4712(3) 0.065 Uiso 1 calc R .
H41C H -0.1007(2) 0.4328(4) 0.4688(3) 0.065 Uiso 1 calc R .
O60 O 0.2671(2) 0.1225(4) 1.0163(3) 0.074(2) Uani 1 d . .
C51 C 0.0685(5) -0.1457(8) 0.3404(6) 0.105(4) Uani 1 d . .
C50 C 0.1215(5) -0.0043(10) 0.4207(6) 0.068(3) Uani 0.70 d P 1
H50A H 0.1482(5) 0.0213(10) 0.4685(6) 0.081 Uiso 0.70 calc PR 1
N50 N 0.1141(4) -0.0980(8) 0.4151(6) 0.072(3) Uani 0.70 d P 1
C52 C 0.1479(7) -0.1550(16) 0.4794(8) 0.096(6) Uani 0.70 d P 1
H52A H 0.1375(7) -0.2207(16) 0.4662(8) 0.144 Uiso 0.35 calc PR 1
H52B H 0.1456(7) -0.1363(16) 0.5189(8) 0.144 Uiso 0.35 calc PR 1
H52C H 0.1840(7) -0.1474(16) 0.4973(8) 0.144 Uiso 0.35 calc PR 1
H52D H 0.1739(7) -0.1156(16) 0.5221(8) 0.144 Uiso 0.35 calc PR 1
H52E H 0.1658(7) -0.2000(16) 0.4693(8) 0.144 Uiso 0.35 calc PR 1
H52F H 0.1274(7) -0.1889(16) 0.4910(8) 0.144 Uiso 0.35 calc PR 1
O50 O 0.0952(4) 0.0503(6) 0.3663(5) 0.074(2) Uani 0.70 d P 1
C52A C 0.1436(45) -0.1282(86) 0.4409(90) 0.554(133) Uani 0.30 d P 2
H52G H 0.1293(45) -0.0689(86) 0.4138(90) 0.832 Uiso 0.15 calc PR 2
H52H H 0.1675(45) -0.1544(86) 0.4324(90) 0.832 Uiso 0.15 calc PR 2
H52I H 0.1626(45) -0.1173(86) 0.4946(90) 0.832 Uiso 0.15 calc PR 2
H52J H 0.1770(45) -0.1581(86) 0.4801(90) 0.832 Uiso 0.15 calc PR 2
H52K H 0.1388(45) -0.0727(86) 0.4615(90) 0.832 Uiso 0.15 calc PR 2
H52L H 0.1437(45) -0.1097(86) 0.3993(90) 0.832 Uiso 0.15 calc PR 2
N50A N 0.1049(10) -0.1877(14) 0.4164(16) 0.068(7) Uani 0.30 d P 2
O50A O 0.0605(7) -0.0683(13) 0.3260(10) 0.076(5) Uani 0.30 d P 2
C51A C 0.1005(12) -0.2814(20) 0.4326(16) 0.085(9) Uani 0.30 d P 2
H51A H 0.0636(12) -0.3001(20) 0.4002(16) 0.127 Uiso 0.15 calc PR 2
H51B H 0.1146(12) -0.2862(20) 0.4852(16) 0.127 Uiso 0.15 calc PR 2
H51C H 0.1203(12) -0.3227(20) 0.4236(16) 0.127 Uiso 0.15 calc PR 2
H51D H 0.1354(12) -0.3059(20) 0.4725(16) 0.127 Uiso 0.15 calc PR 2
H51E H 0.0844(12) -0.3198(20) 0.3875(16) 0.127 Uiso 0.15 calc PR 2
H51F H 0.0787(12) -0.2833(20) 0.4491(16) 0.127 Uiso 0.15 calc PR 2
O70 O 0.1179(7) 0.0971(12) 0.3937(10) 0.053(4) Uani 0.30 d P 3
H60A H 0.2530(53) 0.1790(77) 1.0067(75) 0.195(58) Uiso 1 d . .
H42A H -0.1063(23) 0.3299(41) 0.2813(34) 0.034(18) Uiso 1 d . .
H43A H 0.1030(29) 0.2645(48) 0.3289(38) 0.060(23) Uiso 1 d . .
H42B H -0.0886(28) 0.2931(53) 0.3479(41) 0.078(26) Uiso 1 d . .
H43B H 0.0863(30) 0.1995(54) 0.3400(42) 0.069(30) Uiso 1 d . .
H41D H 0.0031(36) 0.4975(59) 0.2847(44) 0.113(34) Uiso 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'
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'
K K 0.2009 0.2494 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O32 Fe1 O33 80.71(13) . . ?
O32 Fe1 O22 84.77(14) . . ?
O33 Fe1 O22 111.28(14) . . ?
O32 Fe1 O12 85.44(14) . . ?
O33 Fe1 O12 156.92(14) . . ?
O22 Fe1 O12 85.54(14) . . ?
O32 Fe1 O23 158.25(14) . . ?
O33 Fe1 O23 91.57(13) . . ?
O22 Fe1 O23 79.11(14) . . ?
O12 Fe1 O23 107.57(14) . . ?
O32 Fe1 O13 110.57(14) . . ?
O33 Fe1 O13 89.92(13) . . ?
O22 Fe1 O13 156.01(14) . . ?
O12 Fe1 O13 77.74(13) . . ?
O23 Fe1 O13 89.58(13) . . ?
O32 Fe1 K1 146.59(10) . . ?
O33 Fe1 K1 77.09(9) . . ?
O22 Fe1 K1 126.55(10) . . ?
O12 Fe1 K1 106.16(10) . . ?
O23 Fe1 K1 47.48(10) . . ?
O13 Fe1 K1 45.45(9) . . ?
O42 K1 O43 150.5(2) . . ?
O42 K1 O41 103.84(13) . . ?
O43 K1 O41 80.6(2) . . ?
O42 K1 O13 126.30(13) . . ?
O43 K1 O13 75.78(13) . . ?
O41 K1 O13 112.29(9) . . ?
O42 K1 O23 88.55(14) . . ?
O43 K1 O23 85.6(2) . . ?
O41 K1 O23 166.17(10) . . ?
O13 K1 O23 63.05(10) . . ?
O42 K1 O34 85.87(14) . 5_566 ?
O43 K1 O34 119.1(2) . 5_566 ?
O41 K1 O34 56.58(12) . 5_566 ?
O13 K1 O34 82.57(11) . 5_566 ?
O23 K1 O34 131.82(11) . 5_566 ?
O42 K1 O43 74.41(15) . 2 ?
O43 K1 O43 78.7(2) . 2 ?
O41 K1 O43 75.62(12) . 2 ?
O13 K1 O43 151.39(14) . 2 ?
O23 K1 O43 102.43(13) . 2 ?
O34 K1 O43 121.70(14) 5_566 2 ?
O42 K1 Fe1 102.70(12) . . ?
O43 K1 Fe1 87.52(12) . . ?
O41 K1 Fe1 144.75(6) . . ?
O13 K1 Fe1 32.49(7) . . ?
O23 K1 Fe1 32.61(7) . . ?
O34 K1 Fe1 103.09(8) 5_566 . ?
O43 K1 Fe1 134.37(12) 2 . ?
O42 K1 K1 112.32(12) . 2 ?
O43 K1 K1 50.84(12) . 2 ?
O41 K1 K1 45.11(10) . 2 ?
O13 K1 K1 121.36(8) . 2 ?
O23 K1 K1 124.48(7) . 2 ?
O34 K1 K1 101.63(8) 5_566 2 ?
O43 K1 K1 44.44(9) 2 2 ?
Fe1 K1 K1 138.14(4) . 2 ?
C38 O33 Fe1 113.0(3) . . ?
C39 O32 Fe1 113.4(3) . . ?
C27 O23 Fe1 111.4(3) . . ?
C27 O23 K1 148.1(3) . . ?
Fe1 O23 K1 99.91(13) . . ?
C18 O12 Fe1 113.5(3) . . ?
C28 O22 Fe1 116.2(3) . . ?
C17 O13 Fe1 110.0(3) . . ?
C17 O13 K1 134.6(3) . . ?
Fe1 O13 K1 102.07(13) . . ?
C17 N13 C16 120.9(4) . . ?
C17 N13 C19 119.3(4) . . ?
C16 N13 C19 119.8(4) . . ?
C23 N22 C22 123.3(5) . . ?
C33 N32 C32 123.6(4) . . ?
O13 C17 N13 122.3(4) . . ?
O13 C17 C18 118.8(4) . . ?
N13 C17 C18 118.9(4) . . ?
C13 N12 C12 124.3(4) . . ?
O32 C39 C34 124.0(4) . . ?
O32 C39 C38 115.1(4) . . ?
C34 C39 C38 120.9(5) . . ?
O23 C27 N23 122.0(4) . . ?
O23 C27 C28 118.7(4) . . ?
N23 C27 C28 119.3(5) . . ?
O22 C28 C24 125.9(4) . . ?
O22 C28 C27 114.1(4) . . ?
C24 C28 C27 120.0(4) . . ?
O33 C38 C37 125.0(5) . . ?
O33 C38 C39 115.1(4) . . ?
C37 C38 C39 119.9(5) . . ?
C27 N23 C26 120.5(4) . . ?
C27 N23 C29 118.4(4) . . ?
C26 N23 C29 121.0(4) . . ?
C39 C34 C35 118.2(5) . . ?
C39 C34 C33 123.5(5) . . ?
C35 C34 C33 118.3(5) . . ?
C25 C26 N23 120.9(5) . . ?
O21 C23 N22 123.1(5) . . ?
O21 C23 C24 120.2(5) . . ?
N22 C23 C24 116.7(5) . . ?
C18 C14 C15 117.4(5) . . ?
C18 C14 C13 122.7(5) . . ?
C15 C14 C13 119.9(4) . . ?
C16 C15 C14 120.5(5) . . ?
C31 N1 C11 108.0(4) . . ?
C31 N1 C21 109.0(4) . . ?
C11 N1 C21 109.1(4) . . ?
O12 C18 C14 126.9(4) . . ?
O12 C18 C17 112.6(4) . . ?
C14 C18 C17 120.5(5) . . ?
N32 C32 C31 111.8(4) . . ?
N12 C12 C11 112.6(4) . . ?
O11 C13 N12 123.1(5) . . ?
O11 C13 C14 120.8(5) . . ?
N12 C13 C14 116.2(4) . . ?
C15 C16 N13 121.3(5) . . ?
N1 C21 C22 115.1(5) . . ?
N1 C11 C12 115.0(4) . . ?
O31 C33 N32 121.1(5) . . ?
O31 C33 C34 121.2(5) . . ?
N32 C33 C34 117.6(5) . . ?
C28 C24 C25 117.7(5) . . ?
C28 C24 C23 122.9(5) . . ?
C25 C24 C23 119.3(5) . . ?
C35 C36 C37 123.4(5) . . ?
N1 C31 C32 114.4(4) . . ?
C38 C37 C36 116.9(5) . . ?
C38 C37 C40 123.5(5) . . ?
C36 C37 C40 119.6(5) . . ?
C26 C25 C24 121.3(5) . . ?
C36 C35 C34 120.5(5) . . ?
N22 C22 C21 112.8(5) . . ?
K1 O41 K1 89.8(2) . 2 ?
C40 N33 C41 122.8(5) . . ?
C40 O34 K1 132.4(4) . 5_566 ?
K1 O43 K1 84.72(14) . 2 ?
O34 C40 N33 121.6(5) . . ?
O34 C40 C37 120.9(5) . . ?
N33 C40 C37 117.6(5) . . ?
O50A C51 N50A 127.0(16) . . ?
O50 C50 N50 123.5(11) . . ?
C50 N50 C52 119.4(14) . . ?
C50 N50 C51 122.0(10) . . ?
C52 N50 C51 118.6(14) . . ?
C52A N50A C51A 135.9(57) . . ?
C52A N50A C51 95.6(62) . . ?
C51A N50A C51 123.0(26) . . ?
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 O32 1.967(3) . ?
Fe1 O33 1.984(3) . ?
Fe1 O22 1.987(3) . ?
Fe1 O12 2.001(3) . ?
Fe1 O23 2.084(3) . ?
Fe1 O13 2.093(3) . ?
Fe1 K1 3.8098(13) . ?
K1 O42 2.647(5) . ?
K1 O43 2.738(5) . ?
K1 O41 2.759(5) . ?
K1 O13 2.776(3) . ?
K1 O23 2.851(4) . ?
K1 O34 2.954(4) 5_566 ?
K1 O43 3.033(6) 2 ?
K1 K1 3.895(2) 2 ?
O33 C38 1.339(6) . ?
O32 C39 1.327(6) . ?
O23 C27 1.288(6) . ?
O12 C18 1.316(6) . ?
O22 C28 1.310(6) . ?
O13 C17 1.278(6) . ?
N13 C17 1.343(6) . ?
N13 C16 1.382(6) . ?
N13 C19 1.484(6) . ?
O21 C23 1.243(6) . ?
N22 C23 1.335(6) . ?
N22 C22 1.461(6) . ?
O11 C13 1.247(6) . ?
N32 C33 1.328(7) . ?
N32 C32 1.456(6) . ?
C17 C18 1.442(7) . ?
N12 C13 1.326(7) . ?
N12 C12 1.451(6) . ?
O31 C33 1.246(6) . ?
C39 C34 1.398(7) . ?
C39 C38 1.423(7) . ?
C27 N23 1.347(6) . ?
C27 C28 1.438(7) . ?
C28 C24 1.379(7) . ?
C38 C37 1.410(7) . ?
N23 C26 1.377(7) . ?
N23 C29 1.471(7) . ?
C34 C35 1.414(7) . ?
C34 C33 1.475(7) . ?
C26 C25 1.348(7) . ?
C23 C24 1.497(7) . ?
C14 C18 1.385(7) . ?
C14 C15 1.431(7) . ?
C14 C13 1.487(7) . ?
C15 C16 1.354(7) . ?
N1 C31 1.473(7) . ?
N1 C11 1.475(6) . ?
N1 C21 1.478(7) . ?
C32 C31 1.509(8) . ?
C12 C11 1.510(7) . ?
C21 C22 1.518(8) . ?
C24 C25 1.410(7) . ?
C36 C35 1.351(7) . ?
C36 C37 1.415(7) . ?
C37 C40 1.477(7) . ?
O41 K1 2.759(5) 2 ?
N33 C40 1.311(6) . ?
N33 C41 1.460(6) . ?
O34 C40 1.259(6) . ?
O34 K1 2.954(4) 5_566 ?
O43 K1 3.033(6) 2 ?
C51 O50A 1.12(2) . ?
C51 N50A 1.46(3) . ?
C51 N50 1.529(14) . ?
C50 O50 1.223(14) . ?
C50 N50 1.33(2) . ?
N50 C52 1.39(2) . ?
C52A N50A 1.30(13) . ?
N50A C51A 1.39(3) . ?
