#------------------------------------------------------------------------------
#$Date: 2021-07-02 12:03:23 +0300 (Fri, 02 Jul 2021) $
#$Revision: 266901 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/38/1563886.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_1563886
loop_
_publ_author_name
'Cook, Brian J.'
'Polezhaev, Alexander V.'
'Chen, Chun-Hsing'
'Pink, Maren'
'Caulton, Kenneth G.'
_publ_section_title
;
 A multimetal-ligand cooperative approach to CO2 activation
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              510
_journal_page_last               515
_journal_paper_doi               10.1016/j.ica.2018.08.039
_journal_volume                  483
_journal_year                    2018
_chemical_absolute_configuration .
_chemical_formula_moiety         'C50.00 H74.00 Fe2 K1 N10 O8.50'
_chemical_formula_sum            'C50 H74 Fe2 K N10 O8.5'
_chemical_formula_weight         1101.99
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 112.3232(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2772(10)
_cell_length_b                   32.5146(13)
_cell_length_c                   21.0860(10)
_cell_measurement_reflns_used    9092
_cell_measurement_temperature    150
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     14128.7(11)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12503
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         1.170
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.74
_refine_diff_density_min         -1.39
_refine_ls_goodness_of_fit_ref   0.9578
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         12446
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.0420094
_refine_ls_shift/su_mean         0.0014919
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.16 5.20 1.30 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1991
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1991
_reflns_limit_h_max              24
_reflns_limit_h_min              -26
_reflns_limit_k_max              38
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                8327
_reflns_number_total             12503
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            ICA-2018-483-510.cif
_cod_data_source_block           16106
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C50.00 H74.00 Fe2 K1 N10 O8.50'
_cod_database_code               1563886
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.23064(3) 0.44009(2) 0.23400(3) 0.0335 1.0000 Uani . . . . . .
Fe2 Fe 0.19420(3) 0.367448(19) 0.12356(3) 0.0315 1.0000 Uani . . . . . .
K1 K 0.0000 0.5000 0.0000 0.0372 1.0000 Uani S . . . . .
K2 K 0.0000 0.36185(5) 0.2500 0.0433 1.0000 Uani S T . . . .
O1 O 0.15230(15) 0.41116(9) 0.16258(15) 0.0344 1.0000 Uani . . . . . .
O2 O 0.0709(3) 0.48903(18) 0.1337(3) 0.1370 1.0000 Uani . . . . . .
O3 O 0.0485(3) 0.35181(19) 0.1547(3) 0.1053 1.0000 Uani . . . . . .
O4 O 0.08821(17) 0.43960(11) -0.00985(18) 0.0454 1.0000 Uani . . . . . .
O5 O -0.04210(18) 0.41891(10) -0.03585(19) 0.0477 1.0000 Uani . . . . . .
O6 O 0.11814(17) 0.52499(11) -0.00778(19) 0.0472 1.0000 Uani . . . . . .
O7 O 0.0000 0.4489(3) 0.2500 0.1156 1.0000 Uani S TU . . . .
O8 O -0.1098(2) 0.4011(2) 0.1654(4) 0.1275 1.0000 Uani D U . . . .
O9 O -0.1043(4) 0.31168(19) 0.1760(3) 0.1146 1.0000 Uani D U . . . .
N1 N 0.1766(2) 0.52825(12) 0.2419(2) 0.0437 1.0000 Uani . . . . . .
N2 N 0.2141(2) 0.49571(12) 0.2726(2) 0.0413 1.0000 Uani . . . . . .
N3 N 0.2892(2) 0.43867(13) 0.3444(2) 0.0404 1.0000 Uani . . . . . .
N4 N 0.2583(15) 0.3811(4) 0.2592(12) 0.0344 0.495(13) Uani D U P 1 2 .
N5 N 0.2445(12) 0.3447(5) 0.2241(7) 0.0312 0.426(13) Uani D . P 1 2 .
N6 N 0.28110(18) 0.44824(11) 0.16727(19) 0.0341 1.0000 Uani . . . . . .
N7 N 0.26207(18) 0.41451(11) 0.12659(19) 0.0329 1.0000 Uani . . . . . .
N8 N 0.23615(19) 0.35293(12) 0.04782(18) 0.0365 1.0000 Uani . . . . . .
N9 N 0.1365(2) 0.32051(12) 0.0630(2) 0.0409 1.0000 Uani . . . . . .
N10 N 0.0828(2) 0.30117(13) 0.0631(2) 0.0466 1.0000 Uani . . . . . .
N41 N 0.2725(12) 0.3777(3) 0.2638(11) 0.0245 0.505(13) Uani D U P 1 1 .
N51 N 0.2613(9) 0.3439(4) 0.2223(6) 0.0356 0.574(13) Uani D . P 1 1 .
C1 C 0.1883(3) 0.55845(15) 0.2899(3) 0.0469 1.0000 Uani . . . . . .
C2 C 0.2340(3) 0.54486(16) 0.3528(3) 0.0455 1.0000 Uani . . . . . .
C3 C 0.2492(2) 0.50489(16) 0.3397(3) 0.0422 1.0000 Uani . . . . . .
C4 C 0.2894(2) 0.47237(17) 0.3817(3) 0.0429 1.0000 Uani . . . . . .
C5 C 0.3224(3) 0.4721(2) 0.4530(3) 0.0606 1.0000 Uani . . . . . .
C6 C 0.3543(4) 0.4364(2) 0.4835(3) 0.0729 1.0000 Uani . . . . . .
C7 C 0.3531(3) 0.4016(2) 0.4451(3) 0.0639 1.0000 Uani . . . . . .
C8 C 0.3188(3) 0.40368(16) 0.3740(2) 0.0442 1.0000 Uani . . . . . .
C9 C 0.2976(9) 0.3729(5) 0.3243(10) 0.0283 0.495(13) Uani D U P 1 2 .
C10 C 0.3091(8) 0.3314(5) 0.3330(6) 0.0380 0.426(13) Uani D . P 1 2 .
C11 C 0.2737(6) 0.3147(3) 0.2686(5) 0.0377 0.426(13) Uani D . P 1 2 .
C12 C 0.1528(3) 0.59871(17) 0.2702(3) 0.0575 1.0000 Uani . . . . . .
C13 C 0.1714(5) 0.6282(2) 0.3288(4) 0.0941 1.0000 Uani . . . . . .
C14 C 0.1574(6) 0.6171(3) 0.2067(5) 0.1143 1.0000 Uani . . . . . .
C15 C 0.0783(4) 0.5909(2) 0.2514(5) 0.0973 1.0000 Uani . . . . . .
C16 C 0.2642(5) 0.2699(2) 0.2460(4) 0.0464 0.426(13) Uani D . P 1 2 .
C17 C 0.3043(7) 0.2421(3) 0.3055(5) 0.0626 0.426(13) Uani D . P 1 2 .
C18 C 0.2859(8) 0.2634(3) 0.1863(5) 0.0722 0.426(13) Uani D . P 1 2 .
C19 C 0.1924(6) 0.2582(4) 0.2232(7) 0.0775 0.426(13) Uani D . P 1 2 .
C20 C 0.3304(2) 0.46634(15) 0.1551(2) 0.0371 1.0000 Uani . . . . . .
C21 C 0.3433(2) 0.44356(16) 0.1061(3) 0.0420 1.0000 Uani . . . . . .
C22 C 0.2995(2) 0.41099(15) 0.0902(2) 0.0360 1.0000 Uani . . . . . .
C23 C 0.2858(2) 0.37444(16) 0.0456(2) 0.0400 1.0000 Uani . . . . . .
C24 C 0.3191(3) 0.3615(2) 0.0047(3) 0.0545 1.0000 Uani . . . . . .
C25 C 0.2990(3) 0.3255(2) -0.0325(3) 0.0581 1.0000 Uani . . . . . .
C26 C 0.2459(3) 0.30401(18) -0.0311(3) 0.0536 1.0000 Uani . . . . . .
C27 C 0.2144(3) 0.31875(15) 0.0102(2) 0.0418 1.0000 Uani . . . . . .
C28 C 0.1573(3) 0.30155(15) 0.0178(2) 0.0409 1.0000 Uani . . . . . .
C29 C 0.1154(3) 0.26901(16) -0.0120(3) 0.0530 1.0000 Uani . . . . . .
C30 C 0.0701(3) 0.26989(16) 0.0180(3) 0.0519 1.0000 Uani . . . . . .
C31 C 0.3625(2) 0.50481(15) 0.1923(3) 0.0417 1.0000 Uani . . . . . .
C32 C 0.4197(3) 0.5159(2) 0.1720(3) 0.0566 1.0000 Uani . . . . . .
C33 C 0.3140(3) 0.54026(18) 0.1739(4) 0.0694 1.0000 Uani . . . . . .
C34 C 0.3887(3) 0.49779(18) 0.2703(3) 0.0535 1.0000 Uani . . . . . .
C35 C 0.0128(3) 0.2420(2) 0.0078(4) 0.0695 1.0000 Uani . . . . . .
C36 C 0.0058(4) 0.2099(2) -0.0481(5) 0.1049 1.0000 Uani . . . . . .
C37 C -0.0497(3) 0.2681(2) -0.0172(4) 0.0824 1.0000 Uani . . . . . .
C38 C 0.0226(4) 0.2203(3) 0.0745(5) 0.0987 1.0000 Uani . . . . . .
C39 C 0.1371(3) 0.45575(18) -0.0311(3) 0.0509 1.0000 Uani . . . . . .
C40 C 0.0571(3) 0.40447(16) -0.0485(3) 0.0499 1.0000 Uani . . . . . .
C41 C 0.0086(3) 0.38894(17) -0.0217(3) 0.0559 1.0000 Uani . . . . . .
C42 C -0.0903(3) 0.40645(18) -0.0119(4) 0.0612 1.0000 Uani . . . . . .
C43 C 0.1429(3) 0.56113(19) 0.0306(4) 0.0610 1.0000 Uani . . . . . .
C44 C 0.1656(3) 0.49274(18) 0.0095(3) 0.0513 1.0000 Uani . . . . . .
C45 C -0.0539(5) 0.4672(3) 0.2098(6) 0.1132 1.0000 Uani D U . . . .
C46 C -0.1085(3) 0.4412(3) 0.1735(5) 0.1105 1.0000 Uani D U . . . .
C47 C -0.1614(4) 0.3758(2) 0.1376(6) 0.1287 1.0000 Uani D U . . . .
C48 C -0.1485(5) 0.3329(2) 0.1291(6) 0.1511 1.0000 Uani D U . . . .
C49 C -0.0904(5) 0.2700(2) 0.1772(5) 0.1382 1.0000 Uani D U . . . .
C50 C -0.0303(5) 0.2650(3) 0.2417(6) 0.1347 1.0000 Uani D U . . . .
C91 C 0.3141(9) 0.3667(5) 0.3266(10) 0.0281 0.505(13) Uani D U P 1 1 .
C101 C 0.3297(6) 0.3260(4) 0.3273(5) 0.0409 0.574(13) Uani D . P 1 1 .
C111 C 0.2962(5) 0.3129(2) 0.2599(4) 0.0400 0.574(13) Uani D . P 1 1 .
C161 C 0.3020(3) 0.27092(15) 0.2311(3) 0.0470 0.574(13) Uani D . P 1 1 .
C171 C 0.3451(5) 0.2429(2) 0.2888(4) 0.0719 0.574(13) Uani D . P 1 1 .
C181 C 0.3319(4) 0.2753(3) 0.1773(4) 0.0579 0.574(13) Uani D . P 1 1 .
C191 C 0.2349(4) 0.2514(2) 0.1979(4) 0.0587 0.574(13) Uani D . P 1 1 .
H21 H 0.2506 0.5594 0.3950 0.0541 1.0000 Uiso R . . . . .
H51 H 0.3235 0.4960 0.4793 0.0723 1.0000 Uiso R . . . . .
H61 H 0.3761 0.4355 0.5319 0.0854 1.0000 Uiso R . . . . .
H71 H 0.3755 0.3772 0.4658 0.0783 1.0000 Uiso R . . . . .
H101 H 0.3351 0.3172 0.3734 0.0464 0.426(13) Uiso R . P 1 2 .
H131 H 0.1481 0.6532 0.3145 0.1161 1.0000 Uiso R . . . . .
H132 H 0.2167 0.6336 0.3448 0.1161 1.0000 Uiso R . . . . .
H133 H 0.1613 0.6164 0.3648 0.1161 1.0000 Uiso R . . . . .
H141 H 0.1339 0.6422 0.1954 0.1373 1.0000 Uiso R . . . . .
H142 H 0.2019 0.6222 0.2158 0.1373 1.0000 Uiso R . . . . .
H143 H 0.1405 0.5984 0.1694 0.1373 1.0000 Uiso R . . . . .
H151 H 0.0556 0.6161 0.2382 0.1130 1.0000 Uiso R . . . . .
H152 H 0.0718 0.5801 0.2902 0.1130 1.0000 Uiso R . . . . .
H153 H 0.0625 0.5718 0.2146 0.1130 1.0000 Uiso R . . . . .
H171 H 0.2987 0.2142 0.2910 0.0806 0.426(13) Uiso R . P 1 2 .
H172 H 0.3487 0.2494 0.3195 0.0806 0.426(13) Uiso R . P 1 2 .
H173 H 0.2909 0.2454 0.3429 0.0806 0.426(13) Uiso R . P 1 2 .
H181 H 0.2804 0.2354 0.1724 0.1039 0.426(13) Uiso R . P 1 2 .
H182 H 0.3303 0.2707 0.2000 0.1039 0.426(13) Uiso R . P 1 2 .
H183 H 0.2603 0.2803 0.1491 0.1039 0.426(13) Uiso R . P 1 2 .
H191 H 0.1874 0.2302 0.2091 0.0995 0.426(13) Uiso R . P 1 2 .
H192 H 0.1788 0.2616 0.2605 0.0995 0.426(13) Uiso R . P 1 2 .
H193 H 0.1667 0.2751 0.1860 0.0995 0.426(13) Uiso R . P 1 2 .
H211 H 0.3749 0.4492 0.0871 0.0511 1.0000 Uiso R . . . . .
H241 H 0.3547 0.3770 0.0031 0.0665 1.0000 Uiso R . . . . .
H251 H 0.3219 0.3158 -0.0594 0.0694 1.0000 Uiso R . . . . .
H261 H 0.2310 0.2798 -0.0577 0.0662 1.0000 Uiso R . . . . .
H291 H 0.1177 0.2504 -0.0457 0.0619 1.0000 Uiso R . . . . .
H321 H 0.4402 0.5401 0.1954 0.0732 1.0000 Uiso R . . . . .
H322 H 0.4045 0.5204 0.1239 0.0732 1.0000 Uiso R . . . . .
H323 H 0.4501 0.4939 0.1842 0.0732 1.0000 Uiso R . . . . .
H331 H 0.3346 0.5643 0.1981 0.0823 1.0000 Uiso R . . . . .
H332 H 0.2988 0.5453 0.1260 0.0823 1.0000 Uiso R . . . . .
H333 H 0.2784 0.5333 0.1862 0.0823 1.0000 Uiso R . . . . .
H341 H 0.4084 0.5224 0.2931 0.0703 1.0000 Uiso R . . . . .
H342 H 0.4201 0.4764 0.2817 0.0703 1.0000 Uiso R . . . . .
H343 H 0.3543 0.4902 0.2841 0.0703 1.0000 Uiso R . . . . .
H361 H -0.0307 0.1927 -0.0548 0.1272 1.0000 Uiso R . . . . .
H362 H 0.0000 0.2238 -0.0896 0.1272 1.0000 Uiso R . . . . .
H363 H 0.0439 0.1935 -0.0346 0.1272 1.0000 Uiso R . . . . .
H371 H -0.0862 0.2510 -0.0241 0.0976 1.0000 Uiso R . . . . .
H372 H -0.0470 0.2886 0.0158 0.0976 1.0000 Uiso R . . . . .
H373 H -0.0542 0.2809 -0.0594 0.0976 1.0000 Uiso R . . . . .
H381 H -0.0135 0.2029 0.0686 0.1172 1.0000 Uiso R . . . . .
H382 H 0.0271 0.2398 0.1095 0.1172 1.0000 Uiso R . . . . .
H383 H 0.0609 0.2041 0.0871 0.1172 1.0000 Uiso R . . . . .
H391 H 0.1180 0.4631 -0.0782 0.0618 1.0000 Uiso R . . . . .
H392 H 0.1696 0.4355 -0.0249 0.0618 1.0000 Uiso R . . . . .
H401 H 0.0361 0.4117 -0.0955 0.0620 1.0000 Uiso R . . . . .
H402 H 0.0887 0.3838 -0.0440 0.0620 1.0000 Uiso R . . . . .
H411 H 0.0287 0.3849 0.0264 0.0714 1.0000 Uiso R . . . . .
H412 H -0.0091 0.3636 -0.0432 0.0714 1.0000 Uiso R . . . . .
H421 H -0.0711 0.4046 0.0367 0.0789 1.0000 Uiso R . . . . .
H422 H -0.1074 0.3804 -0.0305 0.0789 1.0000 Uiso R . . . . .
H431 H 0.1792 0.5709 0.0218 0.0781 1.0000 Uiso R . . . . .
H432 H 0.1559 0.5551 0.0780 0.0781 1.0000 Uiso R . . . . .
H441 H 0.2020 0.5014 -0.0002 0.0630 1.0000 Uiso R . . . . .
H442 H 0.1791 0.4864 0.0568 0.0630 1.0000 Uiso R . . . . .
H461 H -0.1424 0.4486 0.1882 0.1343 1.0000 Uiso R . . . . .
H462 H -0.1186 0.4508 0.1280 0.1343 1.0000 Uiso R . . . . .
H471 H -0.1829 0.3743 0.1688 0.1572 1.0000 Uiso R . . . . .
H472 H -0.1900 0.3872 0.0955 0.1572 1.0000 Uiso R . . . . .
H481 H -0.1879 0.3178 0.1136 0.1804 1.0000 Uiso R . . . . .
H482 H -0.1328 0.3349 0.0931 0.1804 1.0000 Uiso R . . . . .
H491 H -0.1251 0.2521 0.1741 0.1602 1.0000 Uiso R . . . . .
H492 H -0.0757 0.2638 0.1415 0.1602 1.0000 Uiso R . . . . .
H1011 H 0.3572 0.3099 0.3648 0.0442 0.574(13) Uiso R . P 1 1 .
H1711 H 0.3487 0.2166 0.2707 0.0827 0.574(13) Uiso R . P 1 1 .
H1712 H 0.3869 0.2549 0.3092 0.0827 0.574(13) Uiso R . P 1 1 .
H1713 H 0.3266 0.2399 0.3223 0.0827 0.574(13) Uiso R . P 1 1 .
H1811 H 0.3357 0.2489 0.1599 0.0641 0.574(13) Uiso R . P 1 1 .
H1812 H 0.3738 0.2874 0.1976 0.0641 0.574(13) Uiso R . P 1 1 .
H1813 H 0.3050 0.2922 0.1410 0.0641 0.574(13) Uiso R . P 1 1 .
H1911 H 0.2391 0.2251 0.1803 0.0652 0.574(13) Uiso R . P 1 1 .
H1912 H 0.2078 0.2683 0.1615 0.0652 0.574(13) Uiso R . P 1 1 .
H1913 H 0.2162 0.2484 0.2313 0.0652 0.574(13) Uiso R . P 1 1 .
H451 H -0.0670 0.4829 0.2404 0.1325 1.0000 Uiso R . . . . .
H452 H -0.0435 0.4853 0.1801 0.1325 1.0000 Uiso R . . . . .
H501 H -0.0357 0.2881 0.2666 0.1544 1.0000 Uiso R . . . . .
H502 H -0.0367 0.2405 0.2628 0.1544 1.0000 Uiso R . . . . .
H1 H 0.0583 0.3371 0.1284 0.1322 1.0000 Uiso R . . . . .
H2 H 0.1008 0.5003 0.1646 0.1568 1.0000 Uiso R . . . . .
H3 H 0.0924 0.4678 0.1414 0.1568 1.0000 Uiso R . . . . .
H4 H 0.0772 0.3682 0.1569 0.1322 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Fe2 . Fe1 . O1 . 38.39(9) yes
Fe2 . Fe1 . N2 . 153.72(12) yes
O1 . Fe1 . N2 . 117.41(15) yes
Fe2 . Fe1 . N3 . 129.88(11) yes
O1 . Fe1 . N3 . 140.08(14) yes
N2 . Fe1 . N3 . 74.00(17) yes
Fe2 . Fe1 . N6 . 70.23(10) yes
O1 . Fe1 . N6 . 95.03(13) yes
N2 . Fe1 . N6 . 111.64(16) yes
N3 . Fe1 . N6 . 117.00(15) yes
Fe2 . Fe1 . N41 . 59.6(5) yes
O1 . Fe1 . N41 . 86.4(5) yes
N2 . Fe1 . N41 . 143.5(6) yes
N3 . Fe1 . N41 . 70.4(5) yes
N6 . Fe1 . N41 . 91.7(8) yes
Fe2 . Fe1 . O1 . 38.39(9) yes
Fe2 . Fe1 . N2 . 153.72(12) yes
O1 . Fe1 . N2 . 117.41(15) yes
Fe2 . Fe1 . N3 . 129.88(11) yes
O1 . Fe1 . N3 . 140.08(14) yes
N2 . Fe1 . N3 . 74.00(17) yes
Fe2 . Fe1 . N4 . 57.2(6) yes
O1 . Fe1 . N4 . 81.2(7) yes
N2 . Fe1 . N4 . 143.7(8) yes
N3 . Fe1 . N4 . 72.7(6) yes
Fe2 . Fe1 . N6 . 70.23(10) yes
O1 . Fe1 . N6 . 95.03(13) yes
N2 . Fe1 . N6 . 111.64(16) yes
N3 . Fe1 . N6 . 117.00(15) yes
N4 . Fe1 . N6 . 96.2(10) yes
Fe1 . Fe2 . O1 . 38.66(9) yes
Fe1 . Fe2 . N7 . 57.84(10) yes
O1 . Fe2 . N7 . 85.17(13) yes
Fe1 . Fe2 . N8 . 129.10(11) yes
O1 . Fe2 . N8 . 146.51(14) yes
N7 . Fe2 . N8 . 71.47(14) yes
Fe1 . Fe2 . N9 . 155.78(12) yes
O1 . Fe2 . N9 . 119.14(15) yes
N7 . Fe2 . N9 . 143.70(15) yes
N8 . Fe2 . N9 . 74.33(16) yes
Fe1 . Fe2 . N51 . 70.9(3) yes
O1 . Fe2 . N51 . 96.4(4) yes
N7 . Fe2 . N51 . 90.1(5) yes
N8 . Fe2 . N51 . 107.0(5) yes
N9 . Fe2 . N51 . 111.4(4) yes
Fe1 . Fe2 . O1 . 38.66(9) yes
Fe1 . Fe2 . N5 . 68.8(4) yes
O1 . Fe2 . N5 . 89.3(6) yes
Fe1 . Fe2 . N7 . 57.84(10) yes
O1 . Fe2 . N7 . 85.17(13) yes
N5 . Fe2 . N7 . 96.9(6) yes
Fe1 . Fe2 . N8 . 129.10(11) yes
O1 . Fe2 . N8 . 146.51(14) yes
N5 . Fe2 . N8 . 116.4(7) yes
N7 . Fe2 . N8 . 71.47(14) yes
Fe1 . Fe2 . N9 . 155.78(12) yes
O1 . Fe2 . N9 . 119.14(15) yes
N5 . Fe2 . N9 . 109.0(5) yes
N7 . Fe2 . N9 . 143.70(15) yes
N8 . Fe2 . N9 . 74.33(16) yes
O3 5_555 K2 . O3 . 165.8(3) yes
Fe1 . O1 . Fe2 . 102.95(14) yes
H2 . O2 . H3 . 89.1 no
K2 . O3 . H1 . 151.2 no
K2 . O3 . H4 . 114.2 no
H1 . O3 . H4 . 91.0 no
C39 . O4 . C40 . 112.3(4) yes
C41 . O5 . C42 . 112.1(4) yes
C43 . O6 . C44 . 111.8(4) yes
C45 5_555 O7 . C45 . 126.4(10) yes
C46 . O8 . C47 . 129.26(7) yes
C48 . O9 . C49 . 129.32(7) yes
N2 . N1 . C1 . 107.4(4) yes
Fe1 . N2 . N1 . 131.6(3) yes
Fe1 . N2 . C3 . 118.8(4) yes
N1 . N2 . C3 . 109.4(4) yes
Fe1 . N3 . C4 . 118.1(4) yes
Fe1 . N3 . C8 . 120.0(3) yes
C4 . N3 . C8 . 121.7(4) yes
Fe1 . N4 . N5 . 134.0(11) yes
Fe1 . N4 . C9 . 118.1(11) yes
N5 . N4 . C9 . 107.90(9) yes
Fe2 . N5 . N4 . 99.5(10) yes
Fe2 . N5 . C11 . 152.5(10) yes
N4 . N5 . C11 . 107.57(9) yes
Fe1 . N6 . N7 . 101.6(3) yes
Fe1 . N6 . C20 . 148.4(3) yes
N7 . N6 . C20 . 108.2(4) yes
Fe2 . N7 . N6 . 130.2(3) yes
Fe2 . N7 . C22 . 120.7(3) yes
N6 . N7 . C22 . 108.6(4) yes
Fe2 . N8 . C23 . 120.5(3) yes
Fe2 . N8 . C27 . 116.8(3) yes
C23 . N8 . C27 . 122.2(4) yes
Fe2 . N9 . N10 . 132.6(3) yes
Fe2 . N9 . C28 . 117.8(4) yes
N10 . N9 . C28 . 109.2(4) yes
N9 . N10 . C30 . 107.3(5) yes
Fe1 . N41 . N51 . 126.7(10) yes
Fe1 . N41 . C91 . 125.4(10) yes
N51 . N41 . C91 . 107.91(9) yes
Fe2 . N51 . N41 . 102.8(8) yes
Fe2 . N51 . C111 . 149.7(8) yes
N41 . N51 . C111 . 107.57(9) yes
N1 . C1 . C2 . 110.0(5) yes
N1 . C1 . C12 . 119.3(5) yes
C2 . C1 . C12 . 130.7(5) yes
C1 . C2 . C3 . 104.5(4) yes
C1 . C2 . H21 . 127.9 no
C3 . C2 . H21 . 127.6 no
C2 . C3 . N2 . 108.8(5) yes
C2 . C3 . C4 . 134.3(5) yes
N2 . C3 . C4 . 116.8(4) yes
C3 . C4 . N3 . 111.9(4) yes
C3 . C4 . C5 . 127.7(5) yes
N3 . C4 . C5 . 120.3(5) yes
C4 . C5 . C6 . 118.2(5) yes
C4 . C5 . H51 . 120.6 no
C6 . C5 . H51 . 121.2 no
C5 . C6 . C7 . 121.3(6) yes
C5 . C6 . H61 . 119.3 no
C7 . C6 . H61 . 119.3 no
C6 . C7 . C8 . 117.8(6) yes
C6 . C7 . H71 . 121.5 no
C8 . C7 . H71 . 120.7 no
C7 . C8 . N3 . 120.7(5) yes
C7 . C8 . C91 . 122.0(8) yes
N3 . C8 . C91 . 117.3(8) yes
C7 . C8 . N3 . 120.7(5) yes
C7 . C8 . C9 . 131.3(10) yes
N3 . C8 . C9 . 107.0(9) yes
C8 . C9 . N4 . 121.9(14) yes
C8 . C9 . C10 . 127.8(14) yes
N4 . C9 . C10 . 110.23(9) yes
C9 . C10 . C11 . 104.28(9) yes
C9 . C10 . H101 . 128.1 no
C11 . C10 . H101 . 127.6 no
C10 . C11 . N5 . 109.98(9) yes
C10 . C11 . C16 . 129.6(8) yes
N5 . C11 . C16 . 120.4(8) yes
C1 . C12 . C13 . 112.3(6) yes
C1 . C12 . C14 . 112.6(6) yes
C13 . C12 . C14 . 112.9(6) yes
C1 . C12 . C15 . 108.8(5) yes
C13 . C12 . C15 . 104.3(6) yes
C14 . C12 . C15 . 105.2(7) yes
C12 . C13 . H131 . 109.9 no
C12 . C13 . H132 . 109.6 no
H131 . C13 . H132 . 109.5 no
C12 . C13 . H133 . 108.9 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C12 . C14 . H141 . 110.3 no
C12 . C14 . H142 . 108.0 no
H141 . C14 . H142 . 109.5 no
C12 . C14 . H143 . 110.1 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C12 . C15 . H151 . 109.1 no
C12 . C15 . H152 . 109.5 no
H151 . C15 . H152 . 109.5 no
C12 . C15 . H153 . 109.8 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C11 . C16 . C17 . 109.91(7) yes
C11 . C16 . C18 . 109.91(7) yes
C17 . C16 . C18 . 109.03(7) yes
C11 . C16 . C19 . 109.91(7) yes
C17 . C16 . C19 . 109.02(7) yes
C18 . C16 . C19 . 109.03(7) yes
C16 . C17 . H171 . 109.6 no
C16 . C17 . H172 . 108.7 no
H171 . C17 . H172 . 109.5 no
C16 . C17 . H173 . 110.1 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C16 . C18 . H181 . 110.1 no
C16 . C18 . H182 . 109.4 no
H181 . C18 . H182 . 109.5 no
C16 . C18 . H183 . 108.9 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C16 . C19 . H191 . 108.7 no
C16 . C19 . H192 . 109.5 no
H191 . C19 . H192 . 109.5 no
C16 . C19 . H193 . 110.2 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
N6 . C20 . C21 . 108.8(4) yes
N6 . C20 . C31 . 121.4(4) yes
C21 . C20 . C31 . 129.8(4) yes
C20 . C21 . C22 . 105.0(4) yes
C20 . C21 . H211 . 127.4 no
C22 . C21 . H211 . 127.6 no
C21 . C22 . N7 . 109.3(4) yes
C21 . C22 . C23 . 136.2(4) yes
N7 . C22 . C23 . 114.4(4) yes
C22 . C23 . N8 . 112.0(4) yes
C22 . C23 . C24 . 127.4(5) yes
N8 . C23 . C24 . 120.6(5) yes
C23 . C24 . C25 . 118.0(6) yes
C23 . C24 . H241 . 120.4 no
C25 . C24 . H241 . 121.6 no
C24 . C25 . C26 . 120.7(5) yes
C24 . C25 . H251 . 119.1 no
C26 . C25 . H251 . 120.2 no
C25 . C26 . C27 . 118.5(5) yes
C25 . C26 . H261 . 121.1 no
C27 . C26 . H261 . 120.5 no
C26 . C27 . N8 . 119.9(5) yes
C26 . C27 . C28 . 127.3(5) yes
N8 . C27 . C28 . 112.8(4) yes
C27 . C28 . N9 . 116.7(4) yes
C27 . C28 . C29 . 135.1(5) yes
N9 . C28 . C29 . 108.2(5) yes
C28 . C29 . C30 . 105.0(5) yes
C28 . C29 . H291 . 127.1 no
C30 . C29 . H291 . 127.9 no
C29 . C30 . N10 . 110.3(5) yes
C29 . C30 . C35 . 130.3(5) yes
N10 . C30 . C35 . 119.4(6) yes
C20 . C31 . C32 . 109.3(4) yes
C20 . C31 . C33 . 110.2(4) yes
C32 . C31 . C33 . 109.6(5) yes
C20 . C31 . C34 . 110.3(4) yes
C32 . C31 . C34 . 108.3(4) yes
C33 . C31 . C34 . 109.2(5) yes
C31 . C32 . H321 . 109.6 no
C31 . C32 . H322 . 109.6 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 109.2 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C31 . C33 . H331 . 109.5 no
C31 . C33 . H332 . 109.4 no
H331 . C33 . H332 . 109.5 no
C31 . C33 . H333 . 109.5 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C31 . C34 . H341 . 109.4 no
C31 . C34 . H342 . 109.0 no
H341 . C34 . H342 . 109.5 no
C31 . C34 . H343 . 110.1 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C30 . C35 . C36 . 110.5(7) yes
C30 . C35 . C37 . 108.7(5) yes
C36 . C35 . C37 . 107.2(6) yes
C30 . C35 . C38 . 109.4(5) yes
C36 . C35 . C38 . 109.4(7) yes
C37 . C35 . C38 . 111.6(7) yes
C35 . C36 . H361 . 110.2 no
C35 . C36 . H362 . 108.8 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.4 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 109.7 no
C35 . C37 . H372 . 109.9 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 108.8 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C35 . C38 . H381 . 109.8 no
C35 . C38 . H382 . 110.2 no
H381 . C38 . H382 . 109.5 no
C35 . C38 . H383 . 108.4 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
O4 . C39 . C44 . 109.4(4) yes
O4 . C39 . H391 . 109.3 no
C44 . C39 . H391 . 108.9 no
O4 . C39 . H392 . 109.5 no
C44 . C39 . H392 . 110.3 no
H391 . C39 . H392 . 109.5 no
O4 . C40 . C41 . 108.7(4) yes
O4 . C40 . H401 . 109.8 no
C41 . C40 . H401 . 109.8 no
O4 . C40 . H402 . 109.3 no
C41 . C40 . H402 . 109.8 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . O5 . 108.6(4) yes
C40 . C41 . H411 . 109.7 no
O5 . C41 . H411 . 109.2 no
C40 . C41 . H412 . 110.0 no
O5 . C41 . H412 . 109.8 no
H411 . C41 . H412 . 109.5 no
C43 2_565 C42 . O5 . 109.1(5) yes
C43 2_565 C42 . H421 . 108.2 no
O5 . C42 . H421 . 108.3 no
C43 2_565 C42 . H422 . 111.3 no
O5 . C42 . H422 . 110.4 no
H421 . C42 . H422 . 109.5 no
C42 2_565 C43 . O6 . 109.5(5) yes
C42 2_565 C43 . H431 . 110.4 no
O6 . C43 . H431 . 110.1 no
C42 2_565 C43 . H432 . 108.2 no
O6 . C43 . H432 . 109.1 no
H431 . C43 . H432 . 109.5 no
C39 . C44 . O6 . 109.6(4) yes
C39 . C44 . H441 . 109.5 no
O6 . C44 . H441 . 109.7 no
C39 . C44 . H442 . 109.2 no
O6 . C44 . H442 . 109.4 no
H441 . C44 . H442 . 109.5 no
O7 . C45 . C46 . 117.0(7) yes
O7 . C45 . H451 . 104.1 no
C46 . C45 . H451 . 105.1 no
O7 . C45 . H452 . 108.1 no
C46 . C45 . H452 . 112.4 no
H451 . C45 . H452 . 109.5 no
C45 . C46 . O8 . 128.7(7) yes
C45 . C46 . H461 . 107.0 no
O8 . C46 . H461 . 108.1 no
C45 . C46 . H462 . 100.0 no
O8 . C46 . H462 . 102.1 no
H461 . C46 . H462 . 109.5 no
O8 . C47 . C48 . 117.6(7) yes
O8 . C47 . H471 . 107.4 no
C48 . C47 . H471 . 102.3 no
O8 . C47 . H472 . 108.9 no
C48 . C47 . H472 . 110.8 no
H471 . C47 . H472 . 109.5 no
C47 . C48 . O9 . 123.1(8) yes
C47 . C48 . H481 . 110.0 no
O9 . C48 . H481 . 108.6 no
C47 . C48 . H482 . 100.7 no
O9 . C48 . H482 . 103.9 no
H481 . C48 . H482 . 109.5 no
O9 . C49 . C50 . 103.7(7) yes
O9 . C49 . H491 . 115.2 no
C50 . C49 . H491 . 114.7 no
O9 . C49 . H492 . 109.4 no
C50 . C49 . H492 . 103.7 no
H491 . C49 . H492 . 109.5 no
C49 . C50 . C50 5_555 137.6(17) yes
C49 . C50 . H501 . 99.0 no
C50 5_555 C50 . H501 . 101.3 no
C49 . C50 . H502 . 105.7 no
C50 5_555 C50 . H502 . 102.0 no
H501 . C50 . H502 . 109.5 no
C8 . C91 . N41 . 106.4(11) yes
C8 . C91 . C101 . 142.5(14) yes
N41 . C91 . C101 . 110.23(9) yes
C91 . C101 . C111 . 104.27(9) yes
C91 . C101 . H1011 . 128.5 no
C111 . C101 . H1011 . 127.3 no
C101 . C111 . N51 . 109.98(9) yes
C101 . C111 . C161 . 125.9(6) yes
N51 . C111 . C161 . 124.0(6) yes
C111 . C161 . C171 . 109.91(7) yes
C111 . C161 . C181 . 109.91(7) yes
C171 . C161 . C181 . 109.02(7) yes
C111 . C161 . C191 . 109.92(7) yes
C171 . C161 . C191 . 109.02(7) yes
C181 . C161 . C191 . 109.03(7) yes
C161 . C171 . H1711 . 109.9 no
C161 . C171 . H1712 . 109.0 no
H1711 . C171 . H1712 . 109.5 no
C161 . C171 . H1713 . 109.5 no
H1711 . C171 . H1713 . 109.5 no
H1712 . C171 . H1713 . 109.5 no
C161 . C181 . H1811 . 109.3 no
C161 . C181 . H1812 . 109.6 no
H1811 . C181 . H1812 . 109.5 no
C161 . C181 . H1813 . 109.5 no
H1811 . C181 . H1813 . 109.5 no
H1812 . C181 . H1813 . 109.5 no
C161 . C191 . H1911 . 109.1 no
C161 . C191 . H1912 . 109.9 no
H1911 . C191 . H1912 . 109.5 no
C161 . C191 . H1913 . 109.3 no
H1911 . C191 . H1913 . 109.5 no
H1912 . C191 . H1913 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . Fe2 . 3.1975(8) yes
Fe1 . O1 . 2.050(3) yes
Fe1 . N2 . 2.073(4) yes
Fe1 . N3 . 2.194(4) yes
Fe1 . N6 . 2.125(4) yes
Fe1 . N41 . 2.222(9) yes
Fe1 . Fe2 . 3.1975(8) yes
Fe1 . O1 . 2.050(3) yes
Fe1 . N2 . 2.073(4) yes
Fe1 . N3 . 2.194(4) yes
Fe1 . N4 . 2.023(10) yes
Fe1 . N6 . 2.125(4) yes
Fe2 . O1 . 2.037(3) yes
Fe2 . N7 . 2.135(4) yes
Fe2 . N8 . 2.186(4) yes
Fe2 . N9 . 2.089(4) yes
Fe2 . N51 . 2.188(9) yes
Fe2 . O1 . 2.037(3) yes
Fe2 . N5 . 2.119(11) yes
Fe2 . N7 . 2.135(4) yes
Fe2 . N8 . 2.186(4) yes
Fe2 . N9 . 2.089(4) yes
K2 . O3 5_555 2.639(5) yes
K2 . O3 . 2.639(5) yes
O2 . H2 . 0.820 no
O2 . H3 . 0.820 no
O3 . H1 . 0.820 no
O3 . H4 . 0.820 no
O4 . C39 . 1.425(6) yes
O4 . C40 . 1.421(7) yes
O5 . C41 . 1.434(6) yes
O5 . C42 . 1.408(7) yes
O6 . C43 . 1.415(7) yes
O6 . C44 . 1.435(6) yes
O7 . C45 5_555 1.321(10) yes
O7 . C45 . 1.321(10) yes
O8 . C46 . 1.315(6) yes
O8 . C47 . 1.353(6) yes
O9 . C48 . 1.299(6) yes
O9 . C49 . 1.389(6) yes
N1 . N2 . 1.352(6) yes
N1 . C1 . 1.363(6) yes
N2 . C3 . 1.364(6) yes
N3 . C4 . 1.348(6) yes
N3 . C8 . 1.344(7) yes
N4 . N5 . 1.368(7) yes
N4 . C9 . 1.345(7) yes
N5 . C11 . 1.339(7) yes
N6 . N7 . 1.357(5) yes
N6 . C20 . 1.353(6) yes
N7 . C22 . 1.335(6) yes
N8 . C23 . 1.325(7) yes
N8 . C27 . 1.344(6) yes
N9 . N10 . 1.353(6) yes
N9 . C28 . 1.356(6) yes
N10 . C30 . 1.348(7) yes
N41 . N51 . 1.366(7) yes
N41 . C91 . 1.344(7) yes
N51 . C111 . 1.334(7) yes
C1 . C2 . 1.401(8) yes
C1 . C12 . 1.504(8) yes
C2 . C3 . 1.396(7) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.450(8) yes
C4 . C5 . 1.400(8) yes
C5 . C6 . 1.385(10) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.387(9) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.403(7) yes
C7 . H71 . 0.950 no
C8 . C91 . 1.542(10) yes
C8 . C9 . 1.394(11) yes
C9 . C10 . 1.373(7) yes
C10 . C11 . 1.395(7) yes
C10 . H101 . 0.950 no
C11 . C16 . 1.522(6) yes
C12 . C13 . 1.493(8) yes
C12 . C14 . 1.505(9) yes
C12 . C15 . 1.574(11) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . C17 . 1.529(7) yes
C16 . C18 . 1.526(7) yes
C16 . C19 . 1.532(7) yes
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . C21 . 1.388(7) yes
C20 . C31 . 1.505(7) yes
C21 . C22 . 1.392(7) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.474(7) yes
C23 . C24 . 1.398(7) yes
C24 . C25 . 1.384(9) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.382(9) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.394(7) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.453(8) yes
C28 . C29 . 1.393(8) yes
C29 . C30 . 1.379(9) yes
C29 . H291 . 0.950 no
C30 . C35 . 1.515(9) yes
C31 . C32 . 1.535(7) yes
C31 . C33 . 1.525(8) yes
C31 . C34 . 1.538(7) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . C36 . 1.536(10) yes
C35 . C37 . 1.543(10) yes
C35 . C38 . 1.513(11) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . C44 . 1.473(8) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . C41 . 1.487(8) yes
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C42 . C43 2_565 1.514(8) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . C46 . 1.439(8) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C47 . C48 . 1.447(8) yes
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C49 . C50 . 1.511(8) yes
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C50 . C50 5_555 1.26(2) yes
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C91 . C101 . 1.367(7) yes
C101 . C111 . 1.397(7) yes
C101 . H1011 . 0.950 no
C111 . C161 . 1.521(6) yes
C161 . C171 . 1.531(6) yes
C161 . C181 . 1.525(6) yes
C161 . C191 . 1.527(6) yes
C171 . H1711 . 0.950 no
C171 . H1712 . 0.950 no
C171 . H1713 . 0.950 no
C181 . H1811 . 0.950 no
C181 . H1812 . 0.950 no
C181 . H1813 . 0.950 no
C191 . H1911 . 0.950 no
C191 . H1912 . 0.950 no
C191 . H1913 . 0.950 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 O1 Fe2 166.42(15) . . . . no
N3 Fe1 O1 Fe2 -95.8(2) . . . . no
N6 Fe1 O1 Fe2 48.86(15) . . . . no
N41 Fe1 O1 Fe2 -42.6(7) . . . . no
O1 Fe1 N2 N1 -41.4(5) . . . . no
O1 Fe1 N2 C3 144.5(4) . . . . no
N3 Fe1 N2 N1 -180.0(5) . . . . no
N3 Fe1 N2 C3 5.9(4) . . . . no
N6 Fe1 N2 N1 66.8(5) . . . . no
N6 Fe1 N2 C3 -107.4(4) . . . . no
N41 Fe1 N2 N1 -167.0(12) . . . . no
N41 Fe1 N2 C3 18.9(13) . . . . no
O1 Fe1 N3 C4 -116.7(4) . . . . no
O1 Fe1 N3 C8 57.4(5) . . . . no
N2 Fe1 N3 C4 -2.9(4) . . . . no
N2 Fe1 N3 C8 171.2(5) . . . . no
N6 Fe1 N3 C4 103.7(4) . . . . no
N6 Fe1 N3 C8 -82.3(5) . . . . no
N41 Fe1 N3 C4 -174.7(8) . . . . no
N41 Fe1 N3 C8 -0.7(8) . . . . no
O1 Fe1 N6 N7 -32.1(3) . . . . no
O1 Fe1 N6 C20 167.8(6) . . . . no
N2 Fe1 N6 N7 -154.2(3) . . . . no
N2 Fe1 N6 C20 45.7(6) . . . . no
N3 Fe1 N6 N7 123.3(3) . . . . no
N3 Fe1 N6 C20 -36.8(6) . . . . no
N41 Fe1 N6 N7 54.5(6) . . . . no
N41 Fe1 N6 C20 -105.6(8) . . . . no
O1 Fe1 N41 C91 -151(2) . . . . no
N2 Fe1 N41 C91 -18(3) . . . . no
N3 Fe1 N41 C91 -4(2) . . . . no
N6 Fe1 N41 C91 114(2) . . . . no
N7 Fe2 O1 Fe1 -41.47(14) . . . . no
N8 Fe2 O1 Fe1 -86.6(3) . . . . no
N9 Fe2 O1 Fe1 167.02(14) . . . . no
N51 Fe2 O1 Fe1 48.1(5) . . . . no
O1 Fe2 N7 N6 26.1(4) . . . . no
O1 Fe2 N7 C22 -162.5(3) . . . . no
N8 Fe2 N7 N6 -178.3(4) . . . . no
N8 Fe2 N7 C22 -6.8(3) . . . . no
N9 Fe2 N7 N6 161.3(3) . . . . no
N9 Fe2 N7 C22 -27.2(5) . . . . no
N51 Fe2 N7 N6 -70.4(6) . . . . no
N51 Fe2 N7 C22 101.1(5) . . . . no
O1 Fe2 N8 C23 57.0(5) . . . . no
O1 Fe2 N8 C27 -130.7(3) . . . . no
N7 Fe2 N8 C23 8.8(3) . . . . no
N7 Fe2 N8 C27 -178.8(4) . . . . no
N9 Fe2 N8 C23 176.5(4) . . . . no
N9 Fe2 N8 C27 -11.2(3) . . . . no
N51 Fe2 N8 C23 -75.4(5) . . . . no
N51 Fe2 N8 C27 96.9(5) . . . . no
O1 Fe2 N9 N10 -31.5(5) . . . . no
O1 Fe2 N9 C28 155.9(3) . . . . no
N7 Fe2 N9 N10 -158.1(4) . . . . no
N7 Fe2 N9 C28 29.3(5) . . . . no
N8 Fe2 N9 N10 -178.2(4) . . . . no
N8 Fe2 N9 C28 9.2(3) . . . . no
N51 Fe2 N9 N10 79.3(7) . . . . no
N51 Fe2 N9 C28 -93.3(6) . . . . no
O1 Fe2 N51 C111 152(3) . . . . no
N7 Fe2 N51 C111 -123(3) . . . . no
N8 Fe2 N51 C111 -52(3) . . . . no
N9 Fe2 N51 C111 27(3) . . . . no
C40 O4 C39 C44 178.2(5) . . . . no
C39 O4 C40 C41 178.3(5) . . . . no
C42 O5 C41 C40 -180.0(5) . . . . no
C43 O6 C44 C39 179.2(5) . . . . no
C47 O8 C46 C45 172.5(11) . . . . no
C46 O8 C47 C48 174.2(10) . . . . no
C49 O9 C48 C47 174.1(10) . . . . no
C48 O9 C49 C50 174.8(11) . . . . no
N2 N1 C1 C2 -0.4(7) . . . . no
C1 N1 N2 C3 0.3(6) . . . . no
C1 N1 N2 Fe1 -174.2(4) . . . . no
N2 N1 C1 C12 -179.8(5) . . . . no
N1 N2 C3 C4 176.4(4) . . . . no
Fe1 N2 C3 C4 -8.3(6) . . . . no
Fe1 N2 C3 C2 175.2(4) . . . . no
N1 N2 C3 C2 -0.2(6) . . . . no
Fe1 N3 C8 C91 4.7(11) . . . . no
C8 N3 C4 C3 -174.3(5) . . . . no
C8 N3 C4 C5 1.8(8) . . . . no
Fe1 N3 C8 C7 -176.1(5) . . . . no
Fe1 N3 C4 C5 175.7(4) . . . . no
Fe1 N3 C4 C3 -0.4(6) . . . . no
C4 N3 C8 C7 -2.3(9) . . . . no
C4 N3 C8 C91 178.5(10) . . . . no
C20 N6 N7 Fe2 173.3(3) . . . . no
C20 N6 N7 C22 1.0(5) . . . . no
Fe1 N6 N7 C22 -168.1(3) . . . . no
Fe1 N6 C20 C31 -20.6(9) . . . . no
Fe1 N6 N7 Fe2 4.2(4) . . . . no
Fe1 N6 C20 C21 159.1(5) . . . . no
N7 N6 C20 C31 179.9(4) . . . . no
N7 N6 C20 C21 -0.4(5) . . . . no
N6 N7 C22 C23 177.6(4) . . . . no
N6 N7 C22 C21 -1.3(5) . . . . no
Fe2 N7 C22 C23 4.5(5) . . . . no
Fe2 N7 C22 C21 -174.4(3) . . . . no
C27 N8 C23 C24 -1.8(7) . . . . no
Fe2 N8 C27 C26 -169.8(4) . . . . no
C27 N8 C23 C22 178.8(4) . . . . no
Fe2 N8 C23 C22 -9.3(5) . . . . no
C23 N8 C27 C26 2.4(7) . . . . no
C23 N8 C27 C28 -176.7(4) . . . . no
Fe2 N8 C27 C28 11.1(5) . . . . no
Fe2 N8 C23 C24 170.2(4) . . . . no
N10 N9 C28 C27 179.1(4) . . . . no
N10 N9 C28 C29 0.0(5) . . . . no
C28 N9 N10 C30 0.2(5) . . . . no
Fe2 N9 C28 C27 -6.7(5) . . . . no
Fe2 N9 C28 C29 174.3(3) . . . . no
Fe2 N9 N10 C30 -172.8(4) . . . . no
N9 N10 C30 C35 179.0(5) . . . . no
N9 N10 C30 C29 -0.4(6) . . . . no
Fe1 N41 C91 C8 7(3) . . . . no
Fe2 N51 C111 C101 180(2) . . . . no
Fe2 N51 C111 C161 4(3) . . . . no
N1 C1 C12 C14 -51.1(9) . . . . no
C2 C1 C12 C15 -114.2(8) . . . . no
N1 C1 C2 C3 0.2(7) . . . . no
C12 C1 C2 C3 179.6(7) . . . . no
N1 C1 C12 C13 -180.0(7) . . . . no
C2 C1 C12 C14 129.6(8) . . . . no
N1 C1 C12 C15 65.1(8) . . . . no
C2 C1 C12 C13 0.7(11) . . . . no
C1 C2 C3 N2 0.0(7) . . . . no
C1 C2 C3 C4 -175.7(6) . . . . no
C2 C3 C4 C5 5.1(10) . . . . no
N2 C3 C4 N3 5.4(7) . . . . no
N2 C3 C4 C5 -170.3(6) . . . . no
C2 C3 C4 N3 -179.2(6) . . . . no
N3 C4 C5 C6 -0.2(9) . . . . no
C3 C4 C5 C6 175.2(6) . . . . no
C4 C5 C6 C7 -0.9(12) . . . . no
C5 C6 C7 C8 0.4(12) . . . . no
C6 C7 C8 N3 1.2(10) . . . . no
C6 C7 C8 C91 -179.7(11) . . . . no
C7 C8 C91 N41 173.5(14) . . . . no
N3 C8 C91 N41 -7(2) . . . . no
N6 C20 C31 C34 56.5(6) . . . . no
N6 C20 C31 C33 -64.1(6) . . . . no
N6 C20 C21 C22 -0.3(5) . . . . no
C21 C20 C31 C32 -4.1(7) . . . . no
C21 C20 C31 C33 116.4(6) . . . . no
C21 C20 C31 C34 -123.1(6) . . . . no
C31 C20 C21 C22 179.3(5) . . . . no
N6 C20 C31 C32 175.5(4) . . . . no
C20 C21 C22 N7 1.0(6) . . . . no
C20 C21 C22 C23 -177.5(5) . . . . no
N7 C22 C23 N8 3.1(6) . . . . no
C21 C22 C23 C24 2.2(9) . . . . no
C21 C22 C23 N8 -178.4(5) . . . . no
N7 C22 C23 C24 -176.3(5) . . . . no
N8 C23 C24 C25 -0.7(8) . . . . no
C22 C23 C24 C25 178.7(5) . . . . no
C23 C24 C25 C26 2.5(9) . . . . no
C24 C25 C26 C27 -1.9(9) . . . . no
C25 C26 C27 C28 178.4(5) . . . . no
C25 C26 C27 N8 -0.5(8) . . . . no
C26 C27 C28 C29 -3.4(9) . . . . no
N8 C27 C28 C29 175.6(5) . . . . no
C26 C27 C28 N9 177.8(5) . . . . no
N8 C27 C28 N9 -3.2(6) . . . . no
C27 C28 C29 C30 -179.1(5) . . . . no
N9 C28 C29 C30 -0.3(6) . . . . no
C28 C29 C30 C35 -178.9(6) . . . . no
C28 C29 C30 N10 0.5(6) . . . . no
N10 C30 C35 C38 -62.1(8) . . . . no
N10 C30 C35 C37 60.0(8) . . . . no
C29 C30 C35 C38 117.3(8) . . . . no
N10 C30 C35 C36 177.4(6) . . . . no
C29 C30 C35 C37 -120.7(7) . . . . no
C29 C30 C35 C36 -3.3(10) . . . . no
N51 C111 C161 C191 -59.4(15) . . . . no
N51 C111 C161 C171 -179.4(13) . . . . no
C101 C111 C161 C181 -114.3(11) . . . . no
C101 C111 C161 C191 125.8(11) . . . . no
C101 C111 C161 C171 5.8(14) . . . . no
N51 C111 C161 C181 60.6(15) . . . . no
O4 C39 C44 O6 -67.6(6) . . . . no
O4 C40 C41 O5 66.7(6) . . . . no
O7 C45 C46 O8 -12.6(16) . . . . no
O8 C47 C48 O9 44.0(16) . . . . no
