#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:50:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179515 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/12/4341259.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_4341259
loop_
_publ_author_name
'Stewart, Christopher D.'
'Arman, Hadi'
'Bawazir, Huda'
'Musie, Ghezai T.'
_publ_section_title
;
 Synthesis, Characterization, and Spectroscopic Investigation of New
 Iron(III) and Copper(II) Complexes of a Carboxylate Rich Ligand and Their
 Interaction with Carbohydrates in Aqueous Solution.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10974
_journal_page_last               10988
_journal_paper_doi               10.1021/ic501351a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C50 H48 Fe4 K3 N4 O29, H O'
_chemical_formula_sum            'C50 H49 Fe4 K3 N4 O30'
_chemical_formula_weight         1526.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 118.009(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2843(8)
_cell_length_b                   25.6605(18)
_cell_length_c                   11.7228(8)
_cell_measurement_reflns_used    12765
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     2996.9(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17770
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5708
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0580
_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)+(0.0400P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                4311
_reflns_number_total             5708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501351a_si_003.cif
_cod_data_source_block           cd1196a
_cod_depositor_comments
'Adding full bibliography for 4341258--4341259.cif.'
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4341259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.11571(6) 0.17709(3) 0.70182(5) 0.02422(17) Uani 1 1 d . .
Fe2 Fe -0.04228(6) 0.17786(3) 0.89231(5) 0.02457(17) Uani 1 1 d . .
K1 K -0.22894(14) 0.2500 0.55300(12) 0.0286(3) Uani 1 2 d S .
O1 O -0.2263(3) 0.18381(13) 0.7416(3) 0.0310(7) Uani 1 1 d . .
O8 O -0.0665(3) 0.17652(13) 0.5392(3) 0.0328(7) Uani 1 1 d . .
O10 O 0.1517(5) 0.2500 0.6552(4) 0.0295(10) Uani 1 2 d S .
O5 O -0.0673(4) 0.2500 0.9484(4) 0.0245(9) Uani 1 2 d S .
O11 O 0.0707(3) 0.10185(12) 0.7225(3) 0.0310(7) Uani 1 1 d . .
O6 O 0.3078(3) 0.16336(15) 0.8215(3) 0.0397(8) Uani 1 1 d . .
O3 O 0.1113(3) 0.15863(13) 1.0679(3) 0.0311(7) Uani 1 1 d . .
O12 O -0.0326(3) 0.10247(13) 0.8455(3) 0.0303(7) Uani 1 1 d . .
O13 O 0.0597(4) 0.20309(14) 0.8173(3) 0.0368(8) Uani 1 1 d . .
N1 N -0.1437(4) 0.15431(15) 1.0063(3) 0.0275(8) Uani 1 1 d . .
O2 O -0.3989(4) 0.16501(14) 0.5545(3) 0.0452(10) Uani 1 1 d . .
O4 O 0.1741(4) 0.10899(16) 1.2430(3) 0.0443(9) Uani 1 1 d . .
C12 C -0.1606(7) 0.2500 1.0005(6) 0.0294(14) Uani 1 2 d S .
H12A H -0.2530 0.2500 0.9300 0.035 Uiso 1 2 calc SR .
O9 O -0.1829(4) 0.14640(18) 0.3382(3) 0.0580(12) Uani 1 1 d . .
N2 N 0.1647(4) 0.15347(15) 0.5482(4) 0.0309(9) Uani 1 1 d . .
C25 C 0.0145(4) 0.07979(19) 0.7809(4) 0.0291(10) Uani 1 1 d . .
O7 O 0.4582(4) 0.11775(19) 0.9862(3) 0.0569(12) Uani 1 1 d . .
C10 C 0.0883(5) 0.1277(2) 1.1404(4) 0.0328(11) Uani 1 1 d . .
C11 C -0.1361(5) 0.2019(2) 1.0824(4) 0.0332(11) Uani 1 1 d . .
H11A H -0.0482 0.2040 1.1574 0.040 Uiso 1 1 calc R .
H11B H -0.2028 0.1998 1.1124 0.040 Uiso 1 1 calc R .
C9 C -0.0575(5) 0.1133(2) 1.0934(4) 0.0327(11) Uani 1 1 d . .
H9A H -0.0769 0.0803 1.0480 0.039 Uiso 1 1 calc R .
H9B H -0.0750 0.1097 1.1665 0.039 Uiso 1 1 calc R .
C19 C 0.3722(5) 0.1207(2) 0.8725(5) 0.0424(13) Uani 1 1 d . .
C22 C -0.0783(5) 0.1497(2) 0.4407(4) 0.0387(12) Uani 1 1 d . .
C23 C 0.1648(5) 0.20260(19) 0.4814(4) 0.0358(11) Uani 1 1 d . .
H23A H 0.0750 0.2087 0.4117 0.043 Uiso 1 1 calc R .
H23B H 0.2242 0.1985 0.4432 0.043 Uiso 1 1 calc R .
C21 C 0.0466(5) 0.1220(2) 0.4584(4) 0.0378(12) Uani 1 1 d . .
H21A H 0.0508 0.0875 0.4941 0.045 Uiso 1 1 calc R .
H21B H 0.0460 0.1182 0.3758 0.045 Uiso 1 1 calc R .
C4 C -0.3700(5) 0.0085(2) 0.6753(5) 0.0417(12) Uani 1 1 d . .
H4A H -0.3885 -0.0197 0.6196 0.050 Uiso 1 1 calc R .
C6 C -0.3305(5) 0.1005(2) 0.7161(4) 0.0341(11) Uani 1 1 d . .
C5 C -0.3622(5) 0.0580(2) 0.6343(5) 0.0400(12) Uani 1 1 d . .
H5A H -0.3785 0.0630 0.5496 0.048 Uiso 1 1 calc R .
C1 C -0.3101(5) 0.09350(19) 0.8432(4) 0.0324(11) Uani 1 1 d . .
C3 C -0.3501(5) 0.0009(2) 0.8007(5) 0.0423(13) Uani 1 1 d . .
H3A H -0.3552 -0.0324 0.8297 0.051 Uiso 1 1 calc R .
C8 C -0.2860(5) 0.1375(2) 0.9347(4) 0.0325(11) Uani 1 1 d . .
H8A H -0.3402 0.1670 0.8867 0.039 Uiso 1 1 calc R .
H8B H -0.3159 0.1271 0.9967 0.039 Uiso 1 1 calc R .
C18 C 0.3433(5) 0.0729(2) 0.7904(5) 0.0467(14) Uani 1 1 d . .
C20 C 0.2933(5) 0.1249(2) 0.5870(5) 0.0399(12) Uani 1 1 d . .
H20A H 0.3675 0.1473 0.6421 0.048 Uiso 1 1 calc R .
H20B H 0.3020 0.1173 0.5102 0.048 Uiso 1 1 calc R .
C26 C 0.0057(6) 0.0211(2) 0.7749(5) 0.0449(13) Uani 1 1 d . .
H26A H -0.0383 0.0091 0.8229 0.067 Uiso 1 1 calc R .
H26B H 0.0945 0.0067 0.8116 0.067 Uiso 1 1 calc R .
H26C H -0.0445 0.0102 0.6866 0.067 Uiso 1 1 calc R .
C24 C 0.2091(7) 0.2500 0.5695(6) 0.0353(16) Uani 1 2 d S .
H24A H 0.3071 0.2500 0.6202 0.042 Uiso 1 2 calc SR .
C2 C -0.3228(5) 0.0434(2) 0.8810(5) 0.0382(12) Uani 1 1 d . .
H2A H -0.3124 0.0383 0.9638 0.046 Uiso 1 1 calc R .
C7 C -0.3189(5) 0.1527(2) 0.6675(4) 0.0324(11) Uani 1 1 d . .
C13 C 0.3034(5) 0.0745(2) 0.6575(5) 0.0423(13) Uani 1 1 d . .
C15 C 0.2889(7) -0.0196(3) 0.6518(8) 0.0630(18) Uani 1 1 d . .
H15A H 0.2682 -0.0503 0.6041 0.076 Uiso 1 1 calc R .
C17 C 0.3593(6) 0.0243(3) 0.8500(6) 0.0555(17) Uani 1 1 d . .
H17A H 0.3896 0.0229 0.9387 0.067 Uiso 1 1 calc R .
C14 C 0.2761(6) 0.0277(2) 0.5902(7) 0.0540(16) Uani 1 1 d . .
H14A H 0.2487 0.0282 0.5020 0.065 Uiso 1 1 calc R .
O18 O 0.4296(6) 0.2500 0.4564(6) 0.0626(17) Uani 1 2 d SD .
O15 O 0.4777(6) 0.2500 0.9576(6) 0.0597(16) Uani 1 2 d S .
O17 O 0.4406(5) 0.1264(2) 1.3126(4) 0.0691(14) Uani 1 1 d . .
C16 C 0.3315(7) -0.0218(3) 0.7813(8) 0.066(2) Uani 1 1 d . .
H16A H 0.3417 -0.0536 0.8227 0.079 Uiso 1 1 calc R .
O16 O 0.3258(8) 0.2316(3) 1.1877(7) 0.049(2) Uani 0.50 1 d P .
K2A K 0.3449(2) 0.18370(10) 1.0736(2) 0.0416(5) Uani 0.50 1 d P 1
O19A O 0.6188(11) 0.2053(5) 1.3088(8) 0.084(3) Uani 0.50 1 d P 1
K2B K 0.5520(3) 0.18596(11) 1.1982(2) 0.0511(6) Uani 0.50 1 d P 2
H18A H 0.492(11) 0.219(3) 0.494(12) 0.077 Uiso 0.50 1 d PD .
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
O13 Fe1 O6 100.38(15) . .
O13 Fe1 O11 93.67(14) . .
O6 Fe1 O11 89.91(14) . .
O13 Fe1 O10 92.53(15) . .
O6 Fe1 O10 93.64(17) . .
O11 Fe1 O10 172.19(14) . .
O13 Fe1 O8 98.29(14) . .
O6 Fe1 O8 160.84(14) . .
O11 Fe1 O8 84.63(13) . .
O10 Fe1 O8 89.79(16) . .
O13 Fe1 N2 172.91(16) . .
O6 Fe1 N2 85.35(15) . .
O11 Fe1 N2 90.51(13) . .
O10 Fe1 N2 82.86(15) . .
O8 Fe1 N2 76.37(14) . .
O13 Fe1 K2A 56.28(12) . .
O6 Fe1 K2A 44.30(11) . .
O11 Fe1 K2A 88.85(10) . .
O10 Fe1 K2A 98.54(13) . .
O8 Fe1 K2A 153.33(10) . .
N2 Fe1 K2A 129.64(11) . .
O13 Fe1 K1 63.13(12) . .
O6 Fe1 K1 158.10(11) . .
O11 Fe1 K1 104.76(9) . .
O10 Fe1 K1 73.94(13) . .
O8 Fe1 K1 39.97(9) . .
N2 Fe1 K1 110.24(11) . .
K2A Fe1 K1 118.54(4) . .
O13 Fe2 O1 99.89(14) . .
O13 Fe2 O12 94.62(14) . .
O1 Fe2 O12 89.96(13) . .
O13 Fe2 O5 92.69(15) . .
O1 Fe2 O5 88.38(15) . .
O12 Fe2 O5 172.68(14) . .
O13 Fe2 O3 98.07(14) . .
O1 Fe2 O3 161.69(13) . .
O12 Fe2 O3 85.06(13) . .
O5 Fe2 O3 94.33(15) . .
O13 Fe2 N1 171.76(14) . .
O1 Fe2 N1 86.42(13) . .
O12 Fe2 N1 90.66(13) . .
O5 Fe2 N1 82.13(14) . .
O3 Fe2 N1 76.05(13) . .
O13 Fe2 K2A 57.02(12) . .
O1 Fe2 K2A 156.79(10) . .
O12 Fe2 K2A 89.73(10) . .
O5 Fe2 K2A 94.60(13) . .
O3 Fe2 K2A 41.06(10) . .
N1 Fe2 K2A 116.79(10) . .
O13 Fe2 K1 61.34(12) . .
O1 Fe2 K1 40.48(9) . .
O12 Fe2 K1 104.13(9) . .
O5 Fe2 K1 79.07(10) . .
O3 Fe2 K1 157.65(10) . .
N1 Fe2 K1 123.36(10) . .
K2A Fe2 K1 117.60(4) . .
O8 K1 O8 89.13(15) 4_565 .
O8 K1 O1 82.31(10) 4_565 4_565
O8 K1 O1 136.43(10) . 4_565
O8 K1 O1 136.43(10) 4_565 .
O8 K1 O1 82.31(10) . .
O1 K1 O1 75.42(14) 4_565 .
O8 K1 O19A 109.5(2) 4_565 1_454
O8 K1 O19A 76.1(3) . 1_454
O1 K1 O19A 146.8(3) 4_565 1_454
O1 K1 O19A 109.6(2) . 1_454
O8 K1 O19A 76.1(3) 4_565 4_464
O8 K1 O19A 109.5(2) . 4_464
O1 K1 O19A 109.6(2) 4_565 4_464
O1 K1 O19A 146.8(3) . 4_464
O19A K1 O19A 48.3(5) 1_454 4_464
O8 K1 O2 175.22(11) 4_565 .
O8 K1 O2 86.82(11) . .
O1 K1 O2 102.38(11) 4_565 .
O1 K1 O2 45.37(9) . .
O19A K1 O2 67.0(2) 1_454 .
O19A K1 O2 102.9(3) 4_464 .
O8 K1 O2 86.82(11) 4_565 4_565
O8 K1 O2 175.22(11) . 4_565
O1 K1 O2 45.37(9) 4_565 4_565
O1 K1 O2 102.38(11) . 4_565
O19A K1 O2 102.9(3) 1_454 4_565
O19A K1 O2 67.0(2) 4_464 4_565
O2 K1 O2 97.11(17) . 4_565
O8 K1 C7 80.71(11) 4_565 4_565
O8 K1 C7 158.09(12) . 4_565
O1 K1 C7 23.14(10) 4_565 4_565
O1 K1 C7 91.71(11) . 4_565
O19A K1 C7 125.6(3) 1_454 4_565
O19A K1 C7 86.9(2) 4_464 4_565
O2 K1 C7 103.95(13) . 4_565
O2 K1 C7 22.72(10) 4_565 4_565
O8 K1 C7 158.09(12) 4_565 .
O8 K1 C7 80.71(11) . .
O1 K1 C7 91.71(11) 4_565 .
O1 K1 C7 23.14(10) . .
O19A K1 C7 86.9(2) 1_454 .
O19A K1 C7 125.6(3) 4_464 .
O2 K1 C7 22.72(10) . .
O2 K1 C7 103.95(13) 4_565 .
C7 K1 C7 101.82(18) 4_565 .
O8 K1 Fe1 29.26(7) 4_565 4_565
O8 K1 Fe1 78.40(8) . 4_565
O1 K1 Fe1 73.48(7) 4_565 4_565
O1 K1 Fe1 107.51(7) . 4_565
O19A K1 Fe1 131.0(2) 1_454 4_565
O19A K1 Fe1 105.3(3) 4_464 4_565
O2 K1 Fe1 151.16(8) . 4_565
O2 K1 Fe1 99.14(8) 4_565 4_565
C7 K1 Fe1 83.41(9) 4_565 4_565
C7 K1 Fe1 128.89(9) . 4_565
O8 K1 Fe1 78.40(8) 4_565 .
O8 K1 Fe1 29.26(7) . .
O1 K1 Fe1 107.51(7) 4_565 .
O1 K1 Fe1 73.48(7) . .
O19A K1 Fe1 105.3(3) 1_454 .
O19A K1 Fe1 131.0(2) 4_464 .
O2 K1 Fe1 99.14(8) . .
O2 K1 Fe1 151.16(8) 4_565 .
C7 K1 Fe1 128.89(9) 4_565 .
C7 K1 Fe1 83.41(9) . .
Fe1 K1 Fe1 57.15(3) 4_565 .
C7 O1 Fe2 136.9(3) . .
C7 O1 K1 98.2(3) . .
Fe2 O1 K1 111.60(13) . .
C22 O8 Fe1 118.2(3) . .
C22 O8 K1 129.7(3) . .
Fe1 O8 K1 110.77(13) . .
C24 O10 Fe1 113.63(11) . .
C24 O10 Fe1 113.63(11) . 4_565
Fe1 O10 Fe1 132.7(2) . 4_565
C12 O5 Fe2 112.18(12) . .
C12 O5 Fe2 112.18(12) . 4_565
Fe2 O5 Fe2 131.8(2) . 4_565
C25 O11 Fe1 134.8(3) . .
C19 O6 Fe1 131.8(3) . .
C19 O6 K2A 84.2(3) . .
Fe1 O6 K2A 106.40(15) . .
C10 O3 Fe2 118.8(3) . .
C10 O3 K2A 129.6(3) . .
Fe2 O3 K2A 109.10(13) . .
C25 O12 Fe2 134.3(3) . .
Fe2 O13 Fe1 135.51(19) . .
Fe2 O13 K2A 94.24(13) . .
Fe1 O13 K2A 95.18(14) . .
C9 N1 C8 111.8(4) . .
C9 N1 C11 109.7(3) . .
C8 N1 C11 108.6(4) . .
C9 N1 Fe2 104.7(3) . .
C8 N1 Fe2 117.9(3) . .
C11 N1 Fe2 103.7(3) . .
C7 O2 K1 92.7(3) . .
O5 C12 C11 108.5(3) . 4_565
O5 C12 C11 108.5(3) . .
C11 C12 C11 109.9(5) 4_565 .
O5 C12 H12A 109.9 . .
C11 C12 H12A 109.9 4_565 .
C11 C12 H12A 109.9 . .
C22 O9 K2B 143.8(4) . 1_454
C23 N2 C21 108.1(4) . .
C23 N2 C20 109.7(4) . .
C21 N2 C20 111.6(4) . .
C23 N2 Fe1 105.1(3) . .
C21 N2 Fe1 104.0(3) . .
C20 N2 Fe1 117.8(3) . .
O12 C25 O11 125.6(4) . .
O12 C25 C26 117.0(4) . .
O11 C25 C26 117.4(4) . .
C19 O7 K2A 95.9(4) . .
C19 O7 K2B 134.3(4) . .
K2A O7 K2B 45.36(10) . .
O4 C10 O3 125.5(5) . .
O4 C10 C9 118.8(4) . .
O3 C10 C9 115.8(4) . .
N1 C11 C12 110.4(3) . .
N1 C11 H11A 109.6 . .
C12 C11 H11A 109.6 . .
N1 C11 H11B 109.6 . .
C12 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
N1 C9 C10 109.3(4) . .
N1 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
N1 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.3 . .
O7 C19 O6 122.6(6) . .
O7 C19 C18 118.0(5) . .
O6 C19 C18 119.4(5) . .
O7 C19 K2A 60.0(3) . .
O6 C19 K2A 70.3(3) . .
C18 C19 K2A 151.3(3) . .
O9 C22 O8 123.9(5) . .
O9 C22 C21 120.6(5) . .
O8 C22 C21 115.5(4) . .
N2 C23 C24 113.7(4) . .
N2 C23 H23A 108.8 . .
C24 C23 H23A 108.8 . .
N2 C23 H23B 108.8 . .
C24 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
N2 C21 C22 108.1(4) . .
N2 C21 H21A 110.1 . .
C22 C21 H21A 110.1 . .
N2 C21 H21B 110.1 . .
C22 C21 H21B 110.1 . .
H21A C21 H21B 108.4 . .
C5 C4 C3 119.6(5) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
C5 C6 C1 119.5(5) . .
C5 C6 C7 119.0(4) . .
C1 C6 C7 121.5(5) . .
C4 C5 C6 121.6(5) . .
C4 C5 H5A 119.2 . .
C6 C5 H5A 119.2 . .
C2 C1 C6 117.8(5) . .
C2 C1 C8 118.8(4) . .
C6 C1 C8 123.2(4) . .
C2 C3 C4 118.9(5) . .
C2 C3 H3A 120.6 . .
C4 C3 H3A 120.6 . .
N1 C8 C1 114.2(4) . .
N1 C8 H8A 108.7 . .
C1 C8 H8A 108.7 . .
N1 C8 H8B 108.7 . .
C1 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
C17 C18 C13 118.5(6) . .
C17 C18 C19 118.2(5) . .
C13 C18 C19 123.3(5) . .
N2 C20 C13 113.6(4) . .
N2 C20 H20A 108.8 . .
C13 C20 H20A 108.8 . .
N2 C20 H20B 108.8 . .
C13 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O10 C24 C23 111.4(4) . .
O10 C24 C23 111.4(4) . 4_565
C23 C24 C23 106.3(5) . 4_565
O10 C24 H24A 109.2 . .
C23 C24 H24A 109.2 . .
C23 C24 H24A 109.2 4_565 .
C3 C2 C1 122.6(5) . .
C3 C2 H2A 118.7 . .
C1 C2 H2A 118.7 . .
O2 C7 O1 121.2(5) . .
O2 C7 C6 119.2(4) . .
O1 C7 C6 119.6(4) . .
O2 C7 K1 64.6(3) . .
O1 C7 K1 58.7(2) . .
C6 C7 K1 164.2(3) . .
C14 C13 C18 118.4(5) . .
C14 C13 C20 119.3(5) . .
C18 C13 C20 122.3(5) . .
C16 C15 C14 120.9(7) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C16 C17 C18 122.1(6) . .
C16 C17 H17A 118.9 . .
C18 C17 H17A 118.9 . .
C15 C14 C13 121.4(6) . .
C15 C14 H14A 119.3 . .
C13 C14 H14A 119.3 . .
K2A O15 K2A 69.52(17) 4_565 .
K2A O15 K2B 82.13(17) . 4_565
K2A O15 K2B 82.13(17) 4_565 .
K2B O15 K2B 65.85(16) 4_565 .
C15 C16 C17 118.7(6) . .
C15 C16 H16A 120.6 . .
C17 C16 H16A 120.6 . .
O16 O16 K2A 130.2(2) 4_565 .
K2A O16 K2A 96.5(3) . 4_565
O16 O16 K2B 115.12(16) 4_565 .
K2A O16 K2B 49.36(19) . .
K2A O16 K2B 94.5(3) 4_565 .
O16 O16 K2B 49.73(14) 4_565 4_565
K2A O16 K2B 95.7(3) . 4_565
K2B O16 K2B 65.39(19) . 4_565
O16 K2A O7 159.3(3) . .
O16 K2A O16 16.0(2) . 4_565
O7 K2A O16 156.3(2) . 4_565
O16 K2A O3 74.8(2) . .
O7 K2A O3 119.51(15) . .
O16 K2A O3 84.0(2) 4_565 .
O16 K2A O6 147.5(3) . .
O7 K2A O6 47.84(11) . .
O16 K2A O6 132.9(2) 4_565 .
O3 K2A O6 105.54(12) . .
O16 K2A O17 76.1(2) . .
O7 K2A O17 91.26(15) . .
O16 K2A O17 90.6(2) 4_565 .
O3 K2A O17 79.47(13) . .
O6 K2A O17 136.36(16) . .
O16 K2A O15 101.5(3) . .
O7 K2A O15 75.33(14) . .
O16 K2A O15 86.5(2) 4_565 .
O3 K2A O15 145.39(15) . .
O6 K2A O15 59.28(13) . .
O17 K2A O15 133.92(16) . .
O16 K2A C19 172.4(3) . .
O7 K2A C19 24.12(12) . .
O16 K2A C19 156.4(2) 4_565 .
O3 K2A C19 108.33(14) . .
O6 K2A C19 25.50(12) . .
O17 K2A C19 111.09(17) . .
O15 K2A C19 71.90(14) . .
O16 K2A O19A 69.6(3) . .
O7 K2A O19A 89.9(2) . .
O16 K2A O19A 71.4(3) 4_565 .
O3 K2A O19A 128.85(19) . .
O6 K2A O19A 124.2(2) . .
O17 K2A O19A 57.41(19) . .
O15 K2A O19A 78.3(2) . .
C19 K2A O19A 111.8(2) . .
O16 K2A O13 99.3(2) . .
O7 K2A O13 101.08(12) . .
O16 K2A O13 93.54(18) 4_565 .
O3 K2A O13 58.57(9) . .
O6 K2A O13 57.75(10) . .
O17 K2A O13 137.06(13) . .
O15 K2A O13 89.01(14) . .
C19 K2A O13 77.17(12) . .
O19A K2A O13 160.7(2) . .
O16 K2A K2A 49.8(2) . 4_565
O7 K2A K2A 130.55(11) . 4_565
O16 K2A K2A 33.74(17) 4_565 4_565
O3 K2A K2A 103.87(9) . 4_565
O6 K2A K2A 100.62(9) . 4_565
O17 K2A K2A 120.60(11) . 4_565
O15 K2A K2A 55.24(9) . 4_565
C19 K2A K2A 122.71(11) . 4_565
O19A K2A K2A 79.6(2) . 4_565
O13 K2A K2A 81.19(7) . 4_565
O16 K2A Fe2 86.5(2) . .
O7 K2A Fe2 113.33(11) . .
O16 K2A Fe2 88.27(18) 4_565 .
O3 K2A Fe2 29.84(7) . .
O6 K2A Fe2 81.02(9) . .
O17 K2A Fe2 108.97(11) . .
O15 K2A Fe2 116.87(13) . .
C19 K2A Fe2 93.09(11) . .
O19A K2A Fe2 154.3(2) . .
O13 K2A Fe2 28.74(6) . .
K2A K2A Fe2 92.23(4) 4_565 .
K1 O19A K2A 150.0(4) 1_656 .
O17 K2B O16 68.0(2) . .
O17 K2B O7 90.98(15) . .
O16 K2B O7 105.59(19) . .
O17 K2B O9 96.94(16) . 1_656
O16 K2B O9 151.6(2) . 1_656
O7 K2B O9 98.37(14) . 1_656
O17 K2B O15 141.33(18) . .
O16 K2B O15 83.2(2) . .
O7 K2B O15 71.88(12) . .
O9 K2B O15 119.27(17) 1_656 .
O17 K2B O16 81.23(19) . 4_565
O16 K2B O16 15.1(2) . 4_565
O7 K2B O16 113.97(17) . 4_565
O9 K2B O16 147.60(18) 1_656 4_565
O15 K2B O16 75.16(18) . 4_565
O17 K2B K2B 124.43(13) . 4_565
O16 K2B K2B 64.88(16) . 4_565
O7 K2B K2B 128.55(10) . 4_565
O9 K2B K2B 110.95(11) 1_656 4_565
O15 K2B K2B 57.07(8) . 4_565
O16 K2B K2B 49.73(14) 4_565 4_565
O17 K2B K1 85.51(10) . 1_656
O16 K2B K1 88.82(16) . 1_656
O7 K2B K1 162.68(12) . 1_656
O9 K2B K1 65.35(10) 1_656 1_656
O15 K2B K1 120.33(11) . 1_656
O16 K2B K1 82.28(14) 4_565 1_656
K2B K2B K1 66.10(4) 4_565 1_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O13 1.866(3) .
Fe1 O6 1.984(3) .
Fe1 O11 2.040(3) .
Fe1 O10 2.0423(18) .
Fe1 O8 2.045(3) .
Fe1 N2 2.203(4) .
Fe2 O13 1.862(3) .
Fe2 O1 2.003(3) .
Fe2 O12 2.028(3) .
Fe2 O5 2.0284(17) .
Fe2 O3 2.033(3) .
Fe2 N1 2.213(4) .
K1 O8 2.687(3) 4_565
K1 O8 2.687(3) .
K1 O1 2.777(3) 4_565
K1 O1 2.777(3) .
K1 O19A 2.801(9) 1_454
K1 O19A 2.801(9) 4_464
K1 O2 2.910(4) .
K1 O2 2.910(4) 4_565
K1 C7 3.217(5) 4_565
K1 C7 3.217(5) .
O1 C7 1.277(6) .
O8 C22 1.295(6) .
O10 C24 1.429(7) .
O10 Fe1 2.0423(18) 4_565
O5 C12 1.444(7) .
O5 Fe2 2.0284(17) 4_565
O11 C25 1.265(5) .
O6 C19 1.294(6) .
O6 K2A 2.831(4) .
O3 C10 1.275(6) .
O3 K2A 2.684(4) .
O12 C25 1.254(5) .
O13 K2A 3.248(4) .
N1 C9 1.470(6) .
N1 C8 1.485(6) .
N1 C11 1.491(6) .
O2 C7 1.244(5) .
O4 C10 1.232(6) .
C12 C11 1.507(6) 4_565
C12 C11 1.507(6) .
C12 H12A 0.9800 .
O9 C22 1.230(6) .
O9 K2B 2.839(5) 1_454
N2 C23 1.484(6) .
N2 C21 1.490(6) .
N2 C20 1.493(6) .
C25 C26 1.508(7) .
O7 C19 1.229(6) .
O7 K2A 2.603(5) .
O7 K2B 2.809(5) .
C10 C9 1.515(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C19 C18 1.497(9) .
C19 K2A 2.991(6) .
C22 C21 1.505(8) .
C23 C24 1.520(6) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C4 C5 1.375(7) .
C4 C3 1.393(7) .
C4 H4A 0.9300 .
C6 C5 1.385(7) .
C6 C1 1.408(6) .
C6 C7 1.484(7) .
C5 H5A 0.9300 .
C1 C2 1.390(7) .
C1 C8 1.492(7) .
C3 C2 1.378(7) .
C3 H3A 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C18 C17 1.401(8) .
C18 C13 1.405(7) .
C20 C13 1.509(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C24 C23 1.520(6) 4_565
C24 H24A 0.9800 .
C2 H2A 0.9300 .
C13 C14 1.390(8) .
C15 C16 1.362(10) .
C15 C14 1.385(8) .
C15 H15A 0.9300 .
C17 C16 1.380(10) .
C17 H17A 0.9300 .
C14 H14A 0.9300 .
O18 H18A 1.01(2) .
O15 K2A 2.984(6) 4_565
O15 K2A 2.984(6) .
O15 K2B 3.023(6) 4_565
O15 K2B 3.023(6) .
O17 K2B 2.701(5) .
O17 K2A 2.886(5) .
C16 H16A 0.9300 .
O16 O16 0.945(14) 4_565
O16 K2A 1.902(8) .
O16 K2A 2.614(7) 4_565
O16 K2B 2.758(8) .
O16 K2B 3.273(8) 4_565
K2A O16 2.614(7) 4_565
K2A O19A 3.075(10) .
K2A K2A 3.402(5) 4_565
O19A K1 2.801(9) 1_656
K2B O9 2.839(5) 1_656
K2B O16 3.273(8) 4_565
K2B K2B 3.287(6) 4_565
