#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:45:22 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257531 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/47/7704756.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_7704756
loop_
_publ_author_name
'Razmara, Zohreh'
'Janczak, Jan'
_publ_section_title
;
 Synthesis and crystal structure of a new heteronuclear complex of
 Fe(iii)-K designed to produce effective catalysts for CO hydrogenation.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10498
_journal_page_last               10508
_journal_paper_doi               10.1039/d0dt01230k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Fe (C2 O4)2 (K H2 O)3'
_chemical_formula_sum            'C6 H6 Fe K3 O15'
_chemical_formula_weight         491.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc242ty0
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-06 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.634(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7175(4)
_cell_length_b                   19.8009(7)
_cell_length_c                   10.2623(5)
_cell_measurement_reflns_used    4578
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7650
_cell_measurement_theta_min      2.7740
_cell_volume                     1494.53(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis CCD 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'KUMA KM-4 with CCD detector'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19107
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.451
_diffrn_reflns_theta_min         2.769
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.927
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0259P)²+3.0723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2806
_reflns_number_total             3745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01230k1.cif
_cod_data_source_block           J_11_100
_cod_depositor_comments
;Adding full bibliography for 7704756.cif.

 Adding full bibliography for 7704756.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704756
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.655
_shelx_estimated_absorpt_t_max   0.723
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.76313(5) 0.63127(2) 0.25144(4) 0.00917(10) Uani 1 1 d . . . . .
K1 K 0.25832(9) 0.58639(3) 0.25415(7) 0.01628(15) Uani 1 1 d . . . . .
K2 K 0.46161(8) 0.57830(3) 0.66322(6) 0.01476(15) Uani 1 1 d . . . . .
K3 K 1.02455(8) 0.57276(3) 0.83780(6) 0.01316(14) Uani 1 1 d . . . . .
C1 C 0.7777(4) 0.55766(13) 0.4894(3) 0.0103(6) Uani 1 1 d . . . . .
O1 O 0.6610(3) 0.57359(9) 0.3746(2) 0.0114(4) Uani 1 1 d . . . . .
O2 O 0.7428(3) 0.52913(10) 0.5846(2) 0.0123(4) Uani 1 1 d . . . . .
C2 C 0.9763(4) 0.57734(13) 0.4998(3) 0.0102(6) Uani 1 1 d . . . . .
O3 O 0.9942(3) 0.61015(10) 0.3967(2) 0.0115(4) Uani 1 1 d . . . . .
O4 O 1.1016(3) 0.55999(10) 0.6004(2) 0.0123(4) Uani 1 1 d . . . . .
C3 C 0.5272(4) 0.58656(14) 0.0018(3) 0.0106(6) Uani 1 1 d . . . . .
O5 O 0.5263(3) 0.62267(10) 0.1062(2) 0.0131(4) Uani 1 1 d . . . . .
O6 O 0.3954(3) 0.57530(10) -0.0979(2) 0.0159(4) Uani 1 1 d . . . . .
C4 C 0.7146(4) 0.55477(14) 0.0107(3) 0.0110(6) Uani 1 1 d . . . . .
O7 O 0.8379(3) 0.56573(9) 0.1257(2) 0.0119(4) Uani 1 1 d . . . . .
O8 O 0.7352(3) 0.52228(10) -0.0847(2) 0.0135(4) Uani 1 1 d . . . . .
C5 C 0.7396(4) 0.77215(15) 0.2960(3) 0.0164(6) Uani 1 1 d . . . . .
O9 O 0.6846(3) 0.71511(10) 0.3302(2) 0.0163(4) Uani 1 1 d . . . . .
O10 O 0.6972(3) 0.82823(11) 0.3251(2) 0.0256(5) Uani 1 1 d . . . . .
C6 C 0.8683(4) 0.76451(15) 0.2076(3) 0.0184(7) Uani 1 1 d . . . . .
O11 O 0.8883(3) 0.70295(10) 0.1742(2) 0.0185(5) Uani 1 1 d . . . . .
O12 O 0.9412(3) 0.81401(11) 0.1750(2) 0.0272(6) Uani 1 1 d . . . . .
O13 O 0.1145(3) 0.66711(12) 0.0263(2) 0.0275(6) Uani 1 1 d . . . . .
H13A H 0.020334 0.689778 0.031581 0.041 Uiso 1 1 calc R U . . .
H13B H 0.195096 0.694756 0.012906 0.041 Uiso 1 1 calc R U . . .
O15 O 0.2931(3) 0.70934(12) 0.6604(3) 0.0332(6) Uani 1 1 d . . . . .
H15A H 0.341633 0.730503 0.738021 0.050 Uiso 1 1 d R U . . .
H15B H 0.178879 0.704497 0.657526 0.050 Uiso 1 1 d R U . . .
O14A O 0.4147(15) 0.6795(5) 0.4513(9) 0.031(2) Uani 0.5 1 d . . P A 1
H14A H 0.341511 0.712072 0.456924 0.047 Uiso 0.5 1 calc R U P A 1
H14B H 0.516786 0.695614 0.445036 0.047 Uiso 0.5 1 calc R U P A 1
O14B O 0.3841(14) 0.6988(5) 0.4062(10) 0.0273(19) Uani 0.5 1 d . . P A 2
H14C H 0.377975 0.693892 0.492475 0.041 Uiso 0.5 1 d R U P A 2
H14D H 0.309923 0.734406 0.373895 0.041 Uiso 0.5 1 d R U P A 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'
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'
K K 0.2009 0.2494 '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'
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
O5 Fe O3 162.93(8) . . ?
O5 Fe O11 102.00(9) . . ?
O3 Fe O11 90.86(9) . . ?
O5 Fe O9 92.95(8) . . ?
O3 Fe O9 100.51(8) . . ?
O11 Fe O9 79.35(8) . . ?
O5 Fe O1 88.64(8) . . ?
O3 Fe O1 81.05(8) . . ?
O11 Fe O1 164.96(8) . . ?
O9 Fe O1 89.62(8) . . ?
O5 Fe O7 80.94(8) . . ?
O3 Fe O7 88.80(8) . . ?
O11 Fe O7 86.45(8) . . ?
O9 Fe O7 163.06(8) . . ?
O1 Fe O7 105.90(8) . . ?
O14B K1 O13 89.66(16) . . ?
O14A K1 O13 102.09(16) . . ?
O14A K1 O8 154.0(2) . 3_665 ?
O13 K1 O8 89.83(7) . 3_665 ?
O14A K1 O2 101.06(17) . 3_666 ?
O13 K1 O2 152.83(7) . 3_666 ?
O8 K1 O2 75.12(6) 3_665 3_666 ?
O14A K1 O3 74.7(2) . 1_455 ?
O13 K1 O3 99.78(6) . 1_455 ?
O8 K1 O3 126.40(6) 3_665 1_455 ?
O2 K1 O3 72.97(6) 3_666 1_455 ?
O14B K1 O1 71.75(19) . . ?
O14A K1 O1 65.2(2) . . ?
O13 K1 O1 119.90(6) . . ?
O8 K1 O1 88.83(6) 3_665 . ?
O2 K1 O1 82.90(6) 3_666 . ?
O3 K1 O1 127.62(6) 1_455 . ?
O14B K1 O5 85.0(2) . . ?
O14A K1 O5 89.7(2) . . ?
O13 K1 O5 66.18(6) . . ?
O8 K1 O5 73.90(6) 3_665 . ?
O2 K1 O5 127.98(6) 3_666 . ?
O3 K1 O5 156.75(6) 1_455 . ?
O1 K1 O5 55.91(5) . . ?
O14A K1 O7 124.6(2) . 1_455 ?
O13 K1 O7 67.79(6) . 1_455 ?
O8 K1 O7 81.28(6) 3_665 1_455 ?
O2 K1 O7 87.37(6) 3_666 1_455 ?
O3 K1 O7 55.56(5) 1_455 1_455 ?
O1 K1 O7 167.63(6) . 1_455 ?
O5 K1 O7 127.04(6) . 1_455 ?
O6 K2 O4 75.13(6) 1_556 1_455 ?
O6 K2 O2 131.44(7) 1_556 . ?
O4 K2 O2 138.08(6) 1_455 . ?
O6 K2 O10 74.67(7) 1_556 4_576 ?
O4 K2 O10 132.80(7) 1_455 4_576 ?
O2 K2 O10 88.81(7) . 4_576 ?
O6 K2 O14A 133.9(2) 1_556 . ?
O4 K2 O14A 91.6(2) 1_455 . ?
O2 K2 O14A 87.4(2) . . ?
O10 K2 O14A 84.1(2) 4_576 . ?
O6 K2 O15 79.50(7) 1_556 . ?
O4 K2 O15 71.89(7) 1_455 . ?
O2 K2 O15 135.62(7) . . ?
O10 K2 O15 67.58(7) 4_576 . ?
O14A K2 O15 54.5(2) . . ?
O6 K2 O8 58.60(6) 1_556 1_556 ?
O4 K2 O8 124.25(6) 1_455 1_556 ?
O2 K2 O8 73.00(6) . 1_556 ?
O10 K2 O8 64.44(6) 4_576 1_556 ?
O14A K2 O8 142.6(2) . 1_556 ?
O15 K2 O8 122.27(7) . 1_556 ?
O6 K2 O1 87.57(6) 1_556 3_666 ?
O4 K2 O1 65.75(6) 1_455 3_666 ?
O2 K2 O1 81.84(6) . 3_666 ?
O10 K2 O1 146.39(6) 4_576 3_666 ?
O14A K2 O1 127.2(2) . 3_666 ?
O15 K2 O1 137.58(7) . 3_666 ?
O8 K2 O1 81.96(5) 1_556 3_666 ?
O6 K2 O2 120.88(6) 1_556 3_666 ?
O4 K2 O2 60.81(5) 1_455 3_666 ?
O2 K2 O2 77.30(6) . 3_666 ?
O10 K2 O2 163.79(6) 4_576 3_666 ?
O14A K2 O2 86.9(2) . 3_666 ?
O15 K2 O2 117.23(7) . 3_666 ?
O8 K2 O2 117.93(5) 1_556 3_666 ?
O1 K2 O2 40.32(5) 3_666 3_666 ?
O13 K3 O4 130.72(7) 1_656 . ?
O13 K3 O6 77.61(7) 1_656 1_656 ?
O4 K3 O6 73.62(6) . 1_656 ?
O13 K3 O12 80.13(7) 1_656 4_576 ?
O4 K3 O12 66.55(6) . 4_576 ?
O6 K3 O12 99.58(7) 1_656 4_576 ?
O13 K3 O8 95.81(7) 1_656 1_556 ?
O4 K3 O8 130.10(6) . 1_556 ?
O6 K3 O8 144.26(7) 1_656 1_556 ?
O12 K3 O8 114.01(7) 4_576 1_556 ?
O13 K3 O7 124.62(7) 1_656 3_766 ?
O4 K3 O7 81.75(6) . 3_766 ?
O6 K3 O7 70.95(6) 1_656 3_766 ?
O12 K3 O7 148.28(6) 4_576 3_766 ?
O8 K3 O7 85.30(6) 1_556 3_766 ?
O13 K3 O2 144.30(7) 1_656 . ?
O4 K3 O2 58.91(6) . . ?
O6 K3 O2 130.71(6) 1_656 . ?
O12 K3 O2 74.41(7) 4_576 . ?
O8 K3 O2 72.91(6) 1_556 . ?
O7 K3 O2 88.88(6) 3_766 . ?
O13 K3 O10 67.66(7) 1_656 4_576 ?
O4 K3 O10 114.40(6) . 4_576 ?
O6 K3 O10 139.57(6) 1_656 4_576 ?
O12 K3 O10 55.55(6) 4_576 4_576 ?
O8 K3 O10 62.21(6) 1_556 4_576 ?
O7 K3 O10 147.10(6) 3_766 4_576 ?
O2 K3 O10 77.32(6) . 4_576 ?
O13 K3 O8 82.91(7) 1_656 3_766 ?
O4 K3 O8 114.94(6) . 3_766 ?
O6 K3 O8 60.94(6) 1_656 3_766 ?
O12 K3 O8 156.67(7) 4_576 3_766 ?
O8 K3 O8 83.48(6) 1_556 3_766 ?
O7 K3 O8 42.04(5) 3_766 3_766 ?
O2 K3 O8 127.45(6) . 3_766 ?
O10 K3 O8 130.54(6) 4_576 3_766 ?
Fe O1 K1 104.24(7) . . ?
C1 O1 K2 88.83(15) . 3_666 ?
Fe O1 K2 128.36(8) . 3_666 ?
K1 O1 K2 78.08(5) . 3_666 ?
C1 O2 K2 117.35(17) . . ?
C1 O2 K1 151.59(18) . 3_666 ?
K2 O2 K1 88.38(6) . 3_666 ?
C1 O2 K3 106.50(17) . . ?
K2 O2 K3 94.31(6) . . ?
K1 O2 K3 81.63(5) 3_666 . ?
C1 O2 K2 81.54(16) . 3_666 ?
K2 O2 K2 102.70(6) . 3_666 ?
K1 O2 K2 81.09(5) 3_666 3_666 ?
K3 O2 K2 155.29(7) . 3_666 ?
O4 C2 O3 125.4(3) . . ?
O4 C2 C1 119.7(2) . . ?
O3 C2 C1 114.8(2) . . ?
O4 C2 K3 46.87(14) . . ?
O3 C2 K3 148.68(18) . . ?
C1 C2 K3 82.17(15) . . ?
C2 O3 Fe 115.31(17) . . ?
C2 O3 K1 127.17(17) . 1_655 ?
Fe O3 K1 105.36(8) . 1_655 ?
C2 O4 K2 131.16(18) . 1_655 ?
C2 O4 K3 113.62(17) . . ?
K2 O4 K3 105.49(7) 1_655 . ?
O6 C3 O5 125.6(3) . . ?
O6 C3 C4 119.9(2) . . ?
O5 C3 C4 114.5(2) . . ?
O6 C3 K2 45.63(14) . 1_554 ?
O5 C3 K2 148.10(19) . 1_554 ?
C4 C3 K2 83.52(15) . 1_554 ?
C3 O5 Fe 115.82(18) . . ?
C3 O5 K1 117.78(16) . . ?
Fe O5 K1 105.05(8) . . ?
C3 O6 K2 115.09(17) . 1_554 ?
C3 O6 K3 138.44(18) . 1_454 ?
K2 O6 K3 104.94(7) 1_554 1_454 ?
O8 C4 O7 125.6(3) . . ?
O8 C4 C3 120.7(3) . . ?
O7 C4 C3 113.6(2) . . ?
O8 C4 K3 76.48(16) . 3_766 ?
O7 C4 K3 61.54(14) . 3_766 ?
C3 C4 K3 139.42(17) . 3_766 ?
O8 C4 K3 49.76(14) . 1_554 ?
O7 C4 K3 91.12(16) . 1_554 ?
C3 C4 K3 135.70(17) . 1_554 ?
K3 C4 K3 84.32(7) 3_766 1_554 ?
O8 C4 K2 55.11(15) . 1_554 ?
O7 C4 K2 158.18(18) . 1_554 ?
C3 C4 K2 70.61(14) . 1_554 ?
K3 C4 K2 130.19(9) 3_766 1_554 ?
K3 C4 K2 73.81(6) 1_554 1_554 ?
C4 O7 Fe 114.56(17) . . ?
C4 O7 K3 95.62(16) . 3_766 ?
Fe O7 K3 132.81(9) . 3_766 ?
C4 O7 K1 142.02(17) . 1_655 ?
Fe O7 K1 96.11(7) . 1_655 ?
K3 O7 K1 77.24(5) 3_766 1_655 ?
C4 O8 K3 110.60(17) . 1_554 ?
C4 O8 K1 160.32(18) . 3_665 ?
K3 O8 K1 86.03(6) 1_554 3_665 ?
C4 O8 K2 105.47(17) . 1_554 ?
K3 O8 K2 92.11(6) 1_554 1_554 ?
K1 O8 K2 83.58(6) 3_665 1_554 ?
C4 O8 K3 82.09(16) . 3_766 ?
K3 O8 K3 96.52(6) 1_554 3_766 ?
K1 O8 K3 85.72(5) 3_665 3_766 ?
K2 O8 K3 165.75(7) 1_554 3_766 ?
O10 C5 O9 126.5(3) . . ?
O10 C5 C6 120.1(3) . . ?
O9 C5 C6 113.4(2) . . ?
C5 O9 Fe 116.58(19) . . ?
C5 O10 K2 129.6(2) . 4_575 ?
C5 O10 K3 107.7(2) . 4_575 ?
K2 O10 K3 88.94(6) 4_575 4_575 ?
O12 C6 O11 125.7(3) . . ?
O12 C6 C5 120.8(3) . . ?
O11 C6 C5 113.5(3) . . ?
C6 O11 Fe 116.95(19) . . ?
C6 O12 K3 121.9(2) . 4_575 ?
K3 O13 K1 99.21(8) 1_454 . ?
K3 O13 H13A 111.9 1_454 . ?
K1 O13 H13A 111.9 . . ?
K3 O13 H13B 111.9 1_454 . ?
K1 O13 H13B 111.9 . . ?
H13A O13 H13B 109.6 . . ?
K2 O15 H15A 110.6 . . ?
K2 O15 H15B 110.2 . . ?
H15A O15 H15B 103.3 . . ?
K1 O14A K2 90.9(3) . . ?
K1 O14A H14A 113.5 . . ?
K2 O14A H14A 113.5 . . ?
K1 O14A H14B 113.5 . . ?
K2 O14A H14B 113.5 . . ?
H14A O14A H14B 110.8 . . ?
K1 O14B H14C 110.9 . . ?
K1 O14B H14D 110.5 . . ?
H14C O14B H14D 103.2 . . ?
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
Fe O5 1.985(2) . ?
Fe O3 1.991(2) . ?
Fe O11 2.010(2) . ?
Fe O9 2.018(2) . ?
Fe O1 2.0314(19) . ?
Fe O7 2.0327(19) . ?
K1 O14B 2.723(11) . ?
K1 O14A 2.734(11) . ?
K1 O13 2.772(3) . ?
K1 O8 2.777(2) 3_665 ?
K1 O2 2.824(2) 3_666 ?
K1 O3 2.885(2) 1_455 ?
K1 O1 2.987(2) . ?
K1 O5 3.000(2) . ?
K1 O7 3.137(2) 1_455 ?
K2 O6 2.652(2) 1_556 ?
K2 O4 2.680(2) 1_455 ?
K2 O2 2.715(2) . ?
K2 O10 2.768(2) 4_576 ?
K2 O14A 2.899(8) . ?
K2 O15 2.899(3) . ?
K2 O8 3.012(2) 1_556 ?
K2 O1 3.141(2) 3_666 ?
K2 O2 3.324(2) 3_666 ?
K3 O13 2.627(2) 1_656 ?
K3 O4 2.689(2) . ?
K3 O6 2.736(2) 1_656 ?
K3 O12 2.753(2) 4_576 ?
K3 O8 2.774(2) 1_556 ?
K3 O7 2.923(2) 3_766 ?
K3 O2 2.967(2) . ?
K3 O10 3.169(2) 4_576 ?
K3 O8 3.248(2) 3_766 ?
C1 O2 1.228(3) . ?
C1 O1 1.287(3) . ?
C1 C2 1.553(4) . ?
C2 O4 1.230(3) . ?
C2 O3 1.285(3) . ?
C3 O6 1.225(3) . ?
C3 O5 1.290(3) . ?
C3 C4 1.554(4) . ?
C4 O8 1.221(3) . ?
C4 O7 1.291(3) . ?
C5 O10 1.220(4) . ?
C5 O9 1.292(4) . ?
C5 C6 1.542(4) . ?
C6 O12 1.225(4) . ?
C6 O11 1.288(4) . ?
O13 H13A 0.8700 . ?
O13 H13B 0.8700 . ?
O15 H15A 0.8775 . ?
O15 H15B 0.8781 . ?
O14A H14A 0.8700 . ?
O14A H14B 0.8700 . ?
O14B H14C 0.9059 . ?
O14B H14D 0.9047 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O13 H13A O11 0.87 2.04 2.732(3) 136.0 1_455 yes
O13 H13B O15 0.87 2.40 2.937(3) 120.1 4_575 yes
O15 H15B O12 0.88 1.93 2.803(4) 171.6 4_476 yes
