#------------------------------------------------------------------------------
#$Date: 2020-04-22 23:00:52 +0300 (Wed, 22 Apr 2020) $
#$Revision: 251040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134772.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_4134772
loop_
_publ_author_name
'Sorsche, Dieter'
'Miehlich, Matthias E.'
'Searles, Keith'
'Gouget, Guillaume'
'Zolnhofer, Eva M.'
'Fortier, Skye'
'Chen, Chun-Hsing'
'Gau, Michael'
'Carroll, Patrick J.'
'Murray, Christopher B.'
'Caulton, Kenneth G.'
'Khusniyarov, Marat M.'
'Meyer, Karsten'
'Mindiola, Daniel J.'
_publ_section_title
;
 Unusual Dinitrogen Binding and Electron Storage in Dinuclear Iron
 Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01488
_journal_year                    2020
_chemical_formula_moiety
'C58 H82 Fe2 K2 N8, 2(C12 H24 K O6), 0.5(C4 H10 O)'
_chemical_formula_sum            'C84 H135 Fe2 K4 N8 O12.5'
_chemical_formula_weight         1725.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.167(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.267(3)
_cell_length_b                   21.858(3)
_cell_length_c                   23.701(4)
_cell_measurement_reflns_used    9332
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.350
_cell_measurement_theta_min      2.429
_cell_volume                     9089(2)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2018.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            160432
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         1.253
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             3692
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         20851
_refine_ls_number_restraints     626
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0430
_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)+(0.0378P)²+6.7857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                15094
_reflns_number_total             20851
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01488_si_006.cif
_cod_data_source_block           9396
_cod_original_formula_sum        'C84 H135 Fe2 K4 N8 O12.50'
_cod_database_code               4134772
_shelx_shelxl_version_number     2018/3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1 Fe 0.45564(2) 0.70142(2) 0.30834(2) 0.01466(7) Uani 1 1 d . . . . .
Fe2 Fe 0.67988(2) 0.73867(2) 0.26295(2) 0.01410(7) Uani 1 1 d . . . . .
K1 K 0.62719(3) 0.69862(3) 0.39303(2) 0.02479(11) Uani 1 1 d . . . . .
K2 K 0.54018(3) 0.64531(2) 0.20464(2) 0.02179(11) Uani 1 1 d . . . . .
N1 N 0.44298(9) 0.73097(8) 0.38834(7) 0.0152(4) Uani 1 1 d . . . . .
N2 N 0.48105(10) 0.62774(8) 0.35579(7) 0.0152(4) Uani 1 1 d . . . . .
N3 N 0.40469(10) 0.63326(8) 0.24809(8) 0.0182(4) Uani 1 1 d . . . . .
N4 N 0.67237(9) 0.73071(8) 0.17357(7) 0.0159(4) Uani 1 1 d . . . . .
N5 N 0.71090(9) 0.65391(8) 0.25886(7) 0.0155(4) Uani 1 1 d . . . . .
N6 N 0.75642(9) 0.72805(8) 0.34580(7) 0.0157(4) Uani 1 1 d . . . . .
N7 N 0.52706(10) 0.74145(8) 0.28502(7) 0.0160(4) Uani 1 1 d . . . . .
N8 N 0.58692(10) 0.75467(8) 0.27444(7) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.43699(12) 0.78680(9) 0.41211(9) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.47209(12) 0.78572(10) 0.47243(9) 0.0187(4) Uani 1 1 d . . . . .
H2 H 0.475226 0.819182 0.498577 0.022 Uiso 1 1 calc R . . . .
C3 C 0.50213(11) 0.72683(9) 0.48819(9) 0.0156(4) Uani 1 1 d . . . . .
C4 C 0.48244(11) 0.69291(9) 0.43507(9) 0.0140(4) Uani 1 1 d . . . . .
C5 C 0.49571(11) 0.63102(9) 0.41687(9) 0.0145(4) Uani 1 1 d . . . . .
C6 C 0.51981(12) 0.57893(9) 0.45062(9) 0.0169(4) Uani 1 1 d . . . . .
H6 H 0.530974 0.581014 0.492190 0.020 Uiso 1 1 calc R . . . .
C7 C 0.52763(13) 0.52342(10) 0.42338(9) 0.0205(5) Uani 1 1 d . . . . .
H7 H 0.548210 0.488629 0.446377 0.025 Uiso 1 1 calc R . . . .
C8 C 0.50493(13) 0.51962(10) 0.36214(10) 0.0220(5) Uani 1 1 d . . . . .
H8 H 0.508430 0.481704 0.343476 0.026 Uiso 1 1 calc R . . . .
C9 C 0.47732(12) 0.57085(10) 0.32841(9) 0.0170(4) Uani 1 1 d . . . . .
C10 C 0.44081(12) 0.57652(10) 0.26511(9) 0.0182(4) Uani 1 1 d . . . . .
C11 C 0.43205(13) 0.53879(10) 0.21520(9) 0.0221(5) Uani 1 1 d . . . . .
C12 C 0.38783(12) 0.57365(11) 0.16753(10) 0.0246(5) Uani 1 1 d . . . . .
H12 H 0.371576 0.560598 0.127750 0.030 Uiso 1 1 calc R . . . .
C13 C 0.37207(12) 0.63015(11) 0.18845(9) 0.0214(5) Uani 1 1 d . . . . .
C14 C 0.40509(13) 0.84256(10) 0.37513(10) 0.0215(5) Uani 1 1 d . . . . .
C15 C 0.47178(14) 0.88189(11) 0.36835(12) 0.0319(6) Uani 1 1 d . . . . .
H15a H 0.503128 0.894611 0.407228 0.048 Uiso 1 1 calc GR . . . .
H15b H 0.451860 0.918180 0.344782 0.048 Uiso 1 1 calc GR . . . .
H15c H 0.502914 0.857989 0.348715 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.35511(15) 0.87973(11) 0.40525(11) 0.0315(6) Uani 1 1 d . . . . .
H16a H 0.311561 0.854837 0.407877 0.047 Uiso 1 1 calc GR . . . .
H16b H 0.336666 0.916664 0.382240 0.047 Uiso 1 1 calc GR . . . .
H16c H 0.385270 0.891374 0.444832 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.35696(13) 0.82456(11) 0.31375(10) 0.0272(5) Uani 1 1 d . . . . .
H17a H 0.389633 0.805507 0.292197 0.041 Uiso 1 1 calc GR . . . .
H17b H 0.332854 0.861141 0.292665 0.041 Uiso 1 1 calc GR . . . .
H17c H 0.317495 0.795482 0.316993 0.041 Uiso 1 1 calc GR . . . .
C18 C 0.54987(12) 0.70898(10) 0.54989(9) 0.0177(4) Uani 1 1 d . . . . .
C19 C 0.62767(12) 0.68351(10) 0.54769(10) 0.0206(5) Uani 1 1 d . . . . .
H19a H 0.619748 0.648280 0.521097 0.031 Uiso 1 1 calc GR . . . .
H19b H 0.656906 0.670724 0.587160 0.031 Uiso 1 1 calc GR . . . .
H19c H 0.655840 0.715338 0.533399 0.031 Uiso 1 1 calc GR . . . .
C20 C 0.56630(14) 0.76537(11) 0.59004(10) 0.0262(5) Uani 1 1 d . . . . .
H20a H 0.591537 0.796730 0.572562 0.039 Uiso 1 1 calc GR . . . .
H20b H 0.599570 0.753737 0.628616 0.039 Uiso 1 1 calc GR . . . .
H20c H 0.518275 0.781654 0.594587 0.039 Uiso 1 1 calc GR . . . .
C21 C 0.50781(13) 0.66307(11) 0.57917(10) 0.0238(5) Uani 1 1 d . . . . .
H21a H 0.460112 0.681369 0.582282 0.036 Uiso 1 1 calc GR . . . .
H21b H 0.540086 0.652862 0.618505 0.036 Uiso 1 1 calc GR . . . .
H21c H 0.496499 0.625802 0.555343 0.036 Uiso 1 1 calc GR . . . .
C22 C 0.46443(14) 0.47541(10) 0.20973(10) 0.0256(5) Uani 1 1 d . . . . .
C23 C 0.55182(14) 0.47525(11) 0.23611(11) 0.0289(5) Uani 1 1 d . . . . .
H23a H 0.575082 0.502640 0.213263 0.043 Uiso 1 1 calc GR . . . .
H23b H 0.571314 0.433647 0.234879 0.043 Uiso 1 1 calc GR . . . .
H23c H 0.564543 0.489363 0.276945 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.42674(15) 0.42619(11) 0.23949(11) 0.0325(6) Uani 1 1 d . . . . .
H24a H 0.433488 0.437283 0.280692 0.049 Uiso 1 1 calc GR . . . .
H24b H 0.450666 0.386426 0.237499 0.049 Uiso 1 1 calc GR . . . .
H24c H 0.372209 0.423733 0.219112 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.44731(17) 0.45648(12) 0.14489(11) 0.0360(6) Uani 1 1 d . . . . .
H25a H 0.392020 0.454694 0.127357 0.054 Uiso 1 1 calc GR . . . .
H25b H 0.469531 0.416144 0.142248 0.054 Uiso 1 1 calc GR . . . .
H25c H 0.469454 0.486551 0.123714 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.33138(13) 0.68437(12) 0.15296(10) 0.0284(6) Uani 1 1 d . . . . .
C27 C 0.38941(15) 0.72848(14) 0.13879(12) 0.0411(7) Uani 1 1 d . . . . .
H27a H 0.425687 0.742039 0.175419 0.062 Uiso 1 1 calc GR . . . .
H27b H 0.362598 0.764040 0.117534 0.062 Uiso 1 1 calc GR . . . .
H27c H 0.416933 0.707471 0.114372 0.062 Uiso 1 1 calc GR . . . .
C28 C 0.28396(15) 0.71869(14) 0.18674(11) 0.0398(7) Uani 1 1 d . . . . .
H28a H 0.244652 0.691383 0.193439 0.060 Uiso 1 1 calc GR . . . .
H28b H 0.259682 0.754210 0.163830 0.060 Uiso 1 1 calc GR . . . .
H28c H 0.317170 0.732448 0.224597 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.27719(16) 0.66193(15) 0.09491(11) 0.0440(7) Uani 1 1 d . . . . .
H29a H 0.306468 0.640519 0.072038 0.066 Uiso 1 1 calc GR . . . .
H29b H 0.250906 0.697027 0.072428 0.066 Uiso 1 1 calc GR . . . .
H29c H 0.239578 0.633920 0.103187 0.066 Uiso 1 1 calc GR . . . .
C30 C 0.64224(12) 0.76414(10) 0.12374(9) 0.0196(5) Uani 1 1 d . . . . .
C31 C 0.62062(12) 0.72542(11) 0.07553(9) 0.0221(5) Uani 1 1 d . . . . .
H31 H 0.598231 0.737923 0.036102 0.027 Uiso 1 1 calc R . . . .
C32 C 0.63718(12) 0.66471(10) 0.09445(9) 0.0188(5) Uani 1 1 d . . . . .
C33 C 0.67140(12) 0.66911(10) 0.15605(9) 0.0160(4) Uani 1 1 d . . . . .
C34 C 0.70308(11) 0.62628(10) 0.20391(9) 0.0155(4) Uani 1 1 d . . . . .
C35 C 0.72454(12) 0.56567(10) 0.20135(9) 0.0193(5) Uani 1 1 d . . . . .
H35 H 0.716955 0.546194 0.164329 0.023 Uiso 1 1 calc R . . . .
C36 C 0.75746(13) 0.53296(10) 0.25333(10) 0.0213(5) Uani 1 1 d . . . . .
H36 H 0.768060 0.490536 0.251821 0.026 Uiso 1 1 calc R . . . .
C37 C 0.77449(12) 0.56362(10) 0.30740(9) 0.0194(5) Uani 1 1 d . . . . .
H37 H 0.800745 0.542843 0.342394 0.023 Uiso 1 1 calc R . . . .
C38 C 0.75300(11) 0.62440(10) 0.30991(9) 0.0161(4) Uani 1 1 d . . . . .
C39 C 0.76999(11) 0.66591(10) 0.36041(9) 0.0153(4) Uani 1 1 d . . . . .
C40 C 0.79636(11) 0.65948(10) 0.42259(9) 0.0174(4) Uani 1 1 d . . . . .
C41 C 0.80002(12) 0.71996(10) 0.44449(9) 0.0190(5) Uani 1 1 d . . . . .
H41 H 0.816273 0.731284 0.484755 0.023 Uiso 1 1 calc R . . . .
C42 C 0.77593(11) 0.76015(10) 0.39740(9) 0.0179(4) Uani 1 1 d . . . . .
C43 C 0.63092(14) 0.83303(11) 0.12310(10) 0.0254(5) Uani 1 1 d . . . . .
C44 C 0.5485(3) 0.8496(2) 0.1064(2) 0.0347(11) Uani 0.67 1 d . . P A 1
H44a H 0.522355 0.829663 0.069232 0.052 Uiso 0.67 1 calc GR . P A 1
H44b H 0.543138 0.894111 0.101793 0.052 Uiso 0.67 1 calc GR . P A 1
H44c H 0.525831 0.836070 0.137192 0.052 Uiso 0.67 1 calc GR . P A 1
C44* C 0.5472(6) 0.8405(5) 0.1383(5) 0.044(3) Uani 0.33 1 d . . P A 2
H44d H 0.509740 0.812851 0.113161 0.067 Uiso 0.33 1 calc GR . P A 2
H44e H 0.529314 0.882798 0.131069 0.067 Uiso 0.33 1 calc GR . P A 2
H44f H 0.553421 0.830139 0.179627 0.067 Uiso 0.33 1 calc GR . P A 2
C45 C 0.6690(3) 0.8617(2) 0.0765(2) 0.0337(10) Uani 0.67 1 d . . P A 1
H45a H 0.723881 0.853596 0.088681 0.051 Uiso 0.67 1 calc GR . P A 1
H45b H 0.660218 0.906020 0.074171 0.051 Uiso 0.67 1 calc GR . P A 1
H45c H 0.646228 0.843319 0.037881 0.051 Uiso 0.67 1 calc GR . P A 1
C45* C 0.6177(8) 0.8575(5) 0.0630(4) 0.051(3) Uani 0.33 1 d . . P A 2
H45d H 0.662488 0.849369 0.048988 0.076 Uiso 0.33 1 calc GR . P A 2
H45e H 0.609064 0.901729 0.063281 0.076 Uiso 0.33 1 calc GR . P A 2
H45f H 0.572950 0.837641 0.036792 0.076 Uiso 0.33 1 calc GR . P A 2
C46 C 0.6733(5) 0.8633(4) 0.1832(3) 0.0237(12) Uani 0.67 1 d . . P A 1
H46a H 0.647707 0.852012 0.212964 0.036 Uiso 0.67 1 calc GR . P A 1
H46b H 0.672499 0.907927 0.178748 0.036 Uiso 0.67 1 calc GR . P A 1
H46c H 0.726234 0.849045 0.195572 0.036 Uiso 0.67 1 calc GR . P A 1
C46* C 0.6854(12) 0.8643(9) 0.1656(6) 0.042(4) Uani 0.33 1 d . . P A 2
H46d H 0.688685 0.846887 0.204322 0.063 Uiso 0.33 1 calc GR . P A 2
H46e H 0.671137 0.907587 0.165108 0.063 Uiso 0.33 1 calc GR . P A 2
H46f H 0.734977 0.860683 0.157483 0.063 Uiso 0.33 1 calc GR . P A 2
C47 C 0.61407(13) 0.60896(11) 0.05432(9) 0.0223(5) Uani 1 1 d . . . . .
C48 C 0.56722(14) 0.56381(12) 0.07994(11) 0.0296(6) Uani 1 1 d . . . . .
H48a H 0.596642 0.551871 0.119636 0.044 Uiso 1 1 calc GR . . . .
H48b H 0.555565 0.527398 0.054916 0.044 Uiso 1 1 calc GR . . . .
H48c H 0.519607 0.583394 0.081605 0.044 Uiso 1 1 calc GR . . . .
C49 C 0.56205(15) 0.62899(12) -0.00589(10) 0.0331(6) Uani 1 1 d . . . . .
H49a H 0.517948 0.651137 -0.000308 0.050 Uiso 1 1 calc GR . . . .
H49b H 0.544548 0.592789 -0.030318 0.050 Uiso 1 1 calc GR . . . .
H49c H 0.590598 0.655766 -0.025324 0.050 Uiso 1 1 calc GR . . . .
C50 C 0.68309(14) 0.57632(11) 0.04204(10) 0.0270(5) Uani 1 1 d . . . . .
H50a H 0.707531 0.603798 0.020080 0.041 Uiso 1 1 calc GR . . . .
H50b H 0.665746 0.539268 0.018903 0.041 Uiso 1 1 calc GR . . . .
H50c H 0.719779 0.565196 0.079362 0.041 Uiso 1 1 calc GR . . . .
C51 C 0.80998(12) 0.60160(10) 0.46054(9) 0.0210(5) Uani 1 1 d . . . . .
C52 C 0.74014(13) 0.55885(11) 0.44186(10) 0.0279(5) Uani 1 1 d . . . . .
H52a H 0.696483 0.578229 0.451088 0.042 Uiso 1 1 calc GR . . . .
H52b H 0.751784 0.520006 0.463122 0.042 Uiso 1 1 calc GR . . . .
H52c H 0.727813 0.551173 0.399513 0.042 Uiso 1 1 calc GR . . . .
C53 C 0.82036(14) 0.61821(12) 0.52571(10) 0.0273(5) Uani 1 1 d . . . . .
H53a H 0.865285 0.644442 0.539684 0.041 Uiso 1 1 calc GR . . . .
H53b H 0.827302 0.580718 0.549275 0.041 Uiso 1 1 calc GR . . . .
H53c H 0.775077 0.640016 0.529471 0.041 Uiso 1 1 calc GR . . . .
C54 C 0.88327(13) 0.56696(11) 0.45900(10) 0.0253(5) Uani 1 1 d . . . . .
H54a H 0.882821 0.559728 0.418094 0.038 Uiso 1 1 calc GR . . . .
H54b H 0.885421 0.527689 0.479335 0.038 Uiso 1 1 calc GR . . . .
H54c H 0.928002 0.591542 0.478581 0.038 Uiso 1 1 calc GR . . . .
C55 C 0.76653(12) 0.82924(10) 0.40032(10) 0.0220(5) Uani 1 1 d . . . . .
C56 C 0.69627(14) 0.84386(12) 0.42215(11) 0.0327(6) Uani 1 1 d . . . . .
H56a H 0.650119 0.828901 0.393480 0.049 Uiso 1 1 calc GR . . . .
H56b H 0.692470 0.888202 0.426764 0.049 Uiso 1 1 calc GR . . . .
H56c H 0.701662 0.823757 0.460048 0.049 Uiso 1 1 calc GR . . . .
C57 C 0.75528(15) 0.86002(11) 0.34021(11) 0.0305(6) Uani 1 1 d . . . . .
H57a H 0.796541 0.847754 0.323601 0.046 Uiso 1 1 calc GR . . . .
H57b H 0.755886 0.904570 0.345007 0.046 Uiso 1 1 calc GR . . . .
H57c H 0.706230 0.847382 0.313702 0.046 Uiso 1 1 calc GR . . . .
C58 C 0.83798(15) 0.85676(12) 0.44349(11) 0.0344(6) Uani 1 1 d . . . . .
H58a H 0.846759 0.836919 0.481878 0.052 Uiso 1 1 calc GR . . . .
H58b H 0.830478 0.900754 0.447594 0.052 Uiso 1 1 calc GR . . . .
H58c H 0.882218 0.850135 0.428482 0.052 Uiso 1 1 calc GR . . . .
K3 K 0.28932(3) 0.64200(2) 0.32539(2) 0.02516(11) Uani 1 1 d . . . . .
O1 O 0.15766(11) 0.58912(9) 0.24003(8) 0.0272(4) Uani 0.85 1 d . U P B 1
O1* O 0.1790(8) 0.5500(6) 0.2406(6) 0.050(2) Uani 0.15 1 d D U P B 2
O2 O 0.15506(10) 0.71327(9) 0.25466(9) 0.0247(4) Uani 0.85 1 d . U P B 1
O2* O 0.1339(6) 0.6724(5) 0.2376(5) 0.0337(19) Uani 0.15 1 d D U P B 2
O3 O 0.22070(11) 0.74330(9) 0.37303(9) 0.0254(4) Uani 0.85 1 d . U P B 1
O3* O 0.2109(6) 0.7490(5) 0.3324(5) 0.0321(19) Uani 0.15 1 d D U P B 2
O4 O 0.27068(11) 0.63793(9) 0.43981(8) 0.0262(4) Uani 0.85 1 d . U P B 1
O4* O 0.2462(6) 0.6770(4) 0.4366(5) 0.031(2) Uani 0.15 1 d D U P B 2
O5 O 0.32059(12) 0.53442(9) 0.38763(9) 0.0344(5) Uani 0.85 1 d . U P B 1
O5* O 0.2724(7) 0.5472(6) 0.4438(6) 0.048(2) Uani 0.15 1 d D U P B 2
O6 O 0.20809(14) 0.47666(11) 0.29544(10) 0.0462(6) Uani 0.85 1 d . U P B 1
O6* O 0.2955(8) 0.4987(6) 0.3329(4) 0.056(2) Uani 0.15 1 d D U P B 2
C59 C 0.0932(2) 0.62386(18) 0.2109(3) 0.0299(8) Uani 0.85 1 d . U P B 1
H59a H 0.046729 0.598511 0.204419 0.036 Uiso 0.85 1 calc R . P B 1
H59b H 0.097895 0.637205 0.172128 0.036 Uiso 0.85 1 calc R . P B 1
C59* C 0.1291(9) 0.5760(6) 0.1919(6) 0.041(3) Uani 0.15 1 d D U P B 2
H59c H 0.094016 0.544362 0.169676 0.049 Uiso 0.15 1 calc R . P B 2
H59d H 0.157919 0.593238 0.165862 0.049 Uiso 0.15 1 calc R . P B 2
C60 C 0.08707(15) 0.67862(14) 0.24722(13) 0.0261(6) Uani 0.85 1 d . U P B 1
H60a H 0.042056 0.703458 0.227086 0.031 Uiso 0.85 1 calc R . P B 1
H60b H 0.081588 0.665681 0.285864 0.031 Uiso 0.85 1 calc R . P B 1
C60* C 0.0840(8) 0.6260(7) 0.2104(14) 0.031(3) Uani 0.15 1 d D U P B 2
H60c H 0.045462 0.642440 0.175674 0.038 Uiso 0.15 1 calc R . P B 2
H60d H 0.057057 0.609419 0.238047 0.038 Uiso 0.15 1 calc R . P B 2
C61 C 0.1499(2) 0.77332(16) 0.27584(16) 0.0288(8) Uani 0.85 1 d . U P B 1
H61a H 0.101248 0.791923 0.253063 0.035 Uiso 0.85 1 calc R . P B 1
H61b H 0.191955 0.798353 0.269243 0.035 Uiso 0.85 1 calc R . P B 1
C61* C 0.1007(7) 0.7245(6) 0.2544(6) 0.029(2) Uani 0.15 1 d D U P B 2
H61c H 0.074054 0.713270 0.284073 0.035 Uiso 0.15 1 calc R . P B 2
H61d H 0.062760 0.741999 0.219929 0.035 Uiso 0.15 1 calc R . P B 2
C62 C 0.15396(15) 0.77503(13) 0.34060(13) 0.0273(6) Uani 0.85 1 d . U P B 1
H62a H 0.155764 0.817984 0.354162 0.033 Uiso 0.85 1 calc R . P B 1
H62b H 0.108076 0.755422 0.347001 0.033 Uiso 0.85 1 calc R . P B 1
C62* C 0.1615(12) 0.7710(6) 0.2798(6) 0.031(3) Uani 0.15 1 d D U P B 2
H62c H 0.190774 0.779665 0.251276 0.037 Uiso 0.15 1 calc R . P B 2
H62d H 0.137647 0.809612 0.287486 0.037 Uiso 0.15 1 calc R . P B 2
C63 C 0.22497(18) 0.74002(16) 0.43404(15) 0.0290(8) Uani 0.85 1 d . U P B 1
H63a H 0.176135 0.724732 0.439033 0.035 Uiso 0.85 1 calc R . P B 1
H63b H 0.234598 0.781218 0.451929 0.035 Uiso 0.85 1 calc R . P B 1
C63* C 0.1892(8) 0.7647(6) 0.3833(5) 0.030(2) Uani 0.15 1 d D U P B 2
H63c H 0.139352 0.745969 0.381904 0.036 Uiso 0.15 1 calc R . P B 2
H63d H 0.184334 0.809693 0.385890 0.036 Uiso 0.15 1 calc R . P B 2
C64 C 0.28875(17) 0.69737(14) 0.46375(13) 0.0294(6) Uani 0.85 1 d . U P B 1
H64a H 0.337197 0.711546 0.457188 0.035 Uiso 0.85 1 calc R . P B 1
H64b H 0.294900 0.696624 0.506589 0.035 Uiso 0.85 1 calc R . P B 1
C64* C 0.2499(11) 0.7412(5) 0.4358(6) 0.032(3) Uani 0.15 1 d D U P B 2
H64c H 0.300801 0.754418 0.433450 0.039 Uiso 0.15 1 calc R . P B 2
H64d H 0.241758 0.758084 0.472397 0.039 Uiso 0.15 1 calc R . P B 2
C65 C 0.32032(17) 0.59210(15) 0.47198(13) 0.0326(7) Uani 0.85 1 d . U P B 1
H65a H 0.313643 0.588690 0.511901 0.039 Uiso 0.85 1 calc R . P B 1
H65b H 0.373890 0.603733 0.475900 0.039 Uiso 0.85 1 calc R . P B 1
C65* C 0.3036(8) 0.6499(6) 0.4822(7) 0.035(2) Uani 0.15 1 d D U P B 2
H65c H 0.309916 0.673390 0.518966 0.042 Uiso 0.15 1 calc R . P B 2
H65d H 0.352673 0.650873 0.472080 0.042 Uiso 0.15 1 calc R . P B 2
C66 C 0.3035(2) 0.53175(17) 0.44124(17) 0.0378(8) Uani 0.85 1 d . U P B 1
H66a H 0.334295 0.499302 0.466021 0.045 Uiso 0.85 1 calc R . P B 1
H66b H 0.248978 0.521512 0.434652 0.045 Uiso 0.85 1 calc R . P B 1
C66* C 0.2832(9) 0.5855(5) 0.4913(5) 0.040(3) Uani 0.15 1 d D U P B 2
H66c H 0.323998 0.568083 0.523976 0.048 Uiso 0.15 1 calc R . P B 2
H66d H 0.235811 0.585818 0.503799 0.048 Uiso 0.15 1 calc R . P B 2
C67 C 0.3328(2) 0.47607(15) 0.36349(18) 0.0427(8) Uani 0.85 1 d . U P B 1
H67a H 0.365769 0.450889 0.395279 0.051 Uiso 0.85 1 calc R . P B 1
H67b H 0.360729 0.482836 0.333701 0.051 Uiso 0.85 1 calc R . P B 1
C67* C 0.3330(8) 0.5139(8) 0.4364(5) 0.041(2) Uani 0.15 1 d D U P B 2
H67c H 0.357654 0.491515 0.473045 0.049 Uiso 0.15 1 calc R . P B 2
H67d H 0.371114 0.541936 0.427814 0.049 Uiso 0.15 1 calc R . P B 2
C68 C 0.2629(2) 0.44143(16) 0.33611(16) 0.0470(8) Uani 0.85 1 d . U P B 1
H68a H 0.276102 0.405236 0.315803 0.056 Uiso 0.85 1 calc R . P B 1
H68b H 0.240638 0.426591 0.367190 0.056 Uiso 0.85 1 calc R . P B 1
C68* C 0.3062(9) 0.4697(5) 0.3871(4) 0.032(2) Uani 0.15 1 d D U P B 2
H68c H 0.344264 0.436545 0.391020 0.038 Uiso 0.15 1 calc R . P B 2
H68d H 0.257613 0.451019 0.389086 0.038 Uiso 0.15 1 calc R . P B 2
C69 C 0.2291(2) 0.49701(16) 0.24536(18) 0.0400(9) Uani 0.85 1 d . U P B 1
H69a H 0.239377 0.461503 0.222764 0.048 Uiso 0.85 1 calc R . P B 1
H69b H 0.275954 0.522177 0.257577 0.048 Uiso 0.85 1 calc R . P B 1
C69* C 0.2563(10) 0.4678(6) 0.2837(5) 0.046(3) Uani 0.15 1 d D U P B 2
H69c H 0.209395 0.450024 0.290046 0.055 Uiso 0.15 1 calc R . P B 2
H69d H 0.288016 0.433894 0.275852 0.055 Uiso 0.15 1 calc R . P B 2
C70 C 0.16358(18) 0.53491(14) 0.20747(14) 0.0318(7) Uani 0.85 1 d . U P B 1
H70a H 0.173874 0.545858 0.169867 0.038 Uiso 0.85 1 calc R . P B 1
H70b H 0.115439 0.511355 0.198740 0.038 Uiso 0.85 1 calc R . P B 1
C70* C 0.2352(10) 0.5106(10) 0.2310(5) 0.042(3) Uani 0.15 1 d D U P B 2
H70c H 0.280252 0.534131 0.228022 0.050 Uiso 0.15 1 calc R . P B 2
H70d H 0.214987 0.487089 0.194187 0.050 Uiso 0.15 1 calc R . P B 2
K4 K 0.89130(3) 0.63245(2) 0.25180(2) 0.02454(11) Uani 1 1 d . . . . .
O7 O 0.90123(9) 0.76129(8) 0.25593(7) 0.0309(4) Uani 1 1 d . . . . .
O8 O 0.88962(8) 0.70599(7) 0.14729(7) 0.0234(3) Uani 1 1 d . . . . .
O9 O 0.88253(9) 0.57783(7) 0.14070(7) 0.0264(4) Uani 1 1 d . . . . .
O10 O 0.96826(10) 0.51493(8) 0.23929(8) 0.0365(4) Uani 1 1 d . . . . .
O11 O 1.00356(10) 0.57342(9) 0.34958(8) 0.0396(5) Uani 1 1 d . . . . .
O12 O 0.99238(10) 0.70104(8) 0.35403(7) 0.0328(4) Uani 1 1 d . U . . .
C71 C 0.89630(14) 0.79600(11) 0.20439(12) 0.0319(6) Uani 1 1 d . . . . .
H71a H 0.948016 0.803720 0.200371 0.038 Uiso 1 1 calc R . . . .
H71b H 0.871880 0.835948 0.206957 0.038 Uiso 1 1 calc R . . . .
C72 C 0.85031(13) 0.76125(11) 0.15238(11) 0.0281(5) Uani 1 1 d . . . . .
H72a H 0.799475 0.751667 0.157303 0.034 Uiso 1 1 calc R . . . .
H72b H 0.843140 0.786158 0.116363 0.034 Uiso 1 1 calc R . . . .
C73 C 0.84997(14) 0.67444(12) 0.09491(10) 0.0287(5) Uani 1 1 d . . . . .
H73a H 0.850325 0.699336 0.060091 0.034 Uiso 1 1 calc R . . . .
H73b H 0.796292 0.667637 0.094644 0.034 Uiso 1 1 calc R . . . .
C74 C 0.88814(14) 0.61443(12) 0.09252(10) 0.0293(6) Uani 1 1 d . . . . .
H74a H 0.863314 0.593354 0.055113 0.035 Uiso 1 1 calc R . . . .
H74b H 0.942399 0.621112 0.094508 0.035 Uiso 1 1 calc R . . . .
C75 C 0.90985(16) 0.51690(11) 0.13728(12) 0.0361(6) Uani 1 1 d . . . . .
H75a H 0.960786 0.518275 0.130283 0.043 Uiso 1 1 calc R . . . .
H75b H 0.874744 0.494790 0.104171 0.043 Uiso 1 1 calc R . . . .
C76 C 0.91468(16) 0.48434(11) 0.19356(13) 0.0376(7) Uani 1 1 d . . . . .
H76a H 0.864166 0.484166 0.201341 0.045 Uiso 1 1 calc R . . . .
H76b H 0.930746 0.441417 0.191014 0.045 Uiso 1 1 calc R . . . .
C77 C 0.98674(19) 0.48200(13) 0.29369(14) 0.0482(8) Uani 1 1 d . . . . .
H77a H 1.011081 0.442512 0.289241 0.058 Uiso 1 1 calc R . . . .
H77b H 0.939805 0.473456 0.305436 0.058 Uiso 1 1 calc R . . . .
C78 C 1.04004(17) 0.52012(14) 0.33939(13) 0.0470(8) Uani 1 1 d . . . . .
H78a H 1.057644 0.496471 0.376329 0.056 Uiso 1 1 calc R . . . .
H78b H 1.085215 0.530934 0.326125 0.056 Uiso 1 1 calc R . . . .
C79 C 1.04908(16) 0.61016(14) 0.39736(12) 0.0442(7) Uani 1 1 d . . . . .
H79a H 1.096706 0.622983 0.388560 0.053 Uiso 1 1 calc R . . . .
H79b H 1.062867 0.585834 0.434045 0.053 Uiso 1 1 calc R . . . .
C80 C 1.00483(18) 0.66478(14) 0.40503(12) 0.0456(7) Uani 1 1 d . U . . .
H80a H 0.955468 0.652177 0.411010 0.055 Uiso 1 1 calc R . . . .
H80b H 1.033421 0.688393 0.439844 0.055 Uiso 1 1 calc R . . . .
C81 C 0.94858(14) 0.75429(13) 0.35886(12) 0.0360(6) Uani 1 1 d . U . . .
H81a H 0.974110 0.777166 0.395042 0.043 Uiso 1 1 calc R . . . .
H81b H 0.897348 0.741965 0.361173 0.043 Uiso 1 1 calc R . . . .
C82 C 0.94158(15) 0.79332(12) 0.30710(11) 0.0350(6) Uani 1 1 d . U . . .
H82a H 0.914079 0.831419 0.310994 0.042 Uiso 1 1 calc R . . . .
H82b H 0.992889 0.804546 0.304139 0.042 Uiso 1 1 calc R . . . .
O13 O 0.9259(2) 0.50005(16) 0.00338(14) 0.0319(8) Uani 0.5 1 d . . P C -1
C83 C 1.0563(4) 0.5327(3) 0.0311(3) 0.0493(16) Uani 0.5 1 d . . P C -1
H83a H 1.105257 0.527595 0.022259 0.074 Uiso 0.5 1 calc R . P C -1
H83b H 1.040383 0.575596 0.025462 0.074 Uiso 0.5 1 calc R . P C -1
H83c H 1.061800 0.520829 0.071971 0.074 Uiso 0.5 1 calc R . P C -1
C84 C 0.9960(10) 0.4921(6) -0.0101(4) 0.039(2) Uani 0.5 1 d . . P C -1
H84a H 0.990428 0.503596 -0.051465 0.047 Uiso 0.5 1 calc R . P C -1
H84b H 1.011912 0.448657 -0.004810 0.047 Uiso 0.5 1 calc R . P C -1
C85 C 0.8671(3) 0.4630(3) -0.0326(2) 0.0409(14) Uani 0.5 1 d . . P C -1
H85a H 0.874910 0.419727 -0.019891 0.049 Uiso 0.5 1 calc R . P C -1
H85b H 0.868342 0.465490 -0.074030 0.049 Uiso 0.5 1 calc R . P C -1
C86 C 0.7908(3) 0.4852(3) -0.0273(2) 0.0420(14) Uani 0.5 1 d . . P C -1
H86a H 0.749945 0.460493 -0.052648 0.063 Uiso 0.5 1 calc GR . P C -1
H86b H 0.783724 0.528195 -0.039450 0.063 Uiso 0.5 1 calc GR . P C -1
H86c H 0.789362 0.481445 0.013556 0.063 Uiso 0.5 1 calc GR . P C -1
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'
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'
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'
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
K1 Fe1 K2 83.509(17) . . ?
K1 Fe1 K3 131.312(17) . . ?
N1 Fe1 K1 76.88(5) . . ?
N1 Fe1 K2 160.30(5) . . ?
N1 Fe1 N3 134.65(7) . . ?
N1 Fe1 K3 71.50(5) . . ?
N2 Fe1 K1 65.75(5) . . ?
N2 Fe1 K2 92.02(5) . . ?
N2 Fe1 N1 78.40(7) . . ?
N2 Fe1 N3 78.13(7) . . ?
N2 Fe1 K3 72.24(5) . . ?
N3 Fe1 K1 125.64(5) . . ?
N3 Fe1 K2 57.76(5) . . ?
N3 Fe1 K3 64.58(5) . . ?
N7 Fe1 K1 62.15(6) . . ?
N7 Fe1 K2 56.30(6) . . ?
N7 Fe1 N1 114.08(7) . . ?
N7 Fe1 N2 120.56(8) . . ?
N7 Fe1 N3 111.26(7) . . ?
N7 Fe1 K3 166.31(6) . . ?
K3 Fe1 K2 122.207(16) . . ?
K2 Fe2 K1 81.124(16) . . ?
N4 Fe2 K1 153.27(5) . . ?
N4 Fe2 K2 72.28(5) . . ?
N5 Fe2 K1 87.82(5) . . ?
N5 Fe2 K2 65.65(5) . . ?
N5 Fe2 N4 78.96(7) . . ?
N5 Fe2 N6 79.20(7) . . ?
N6 Fe2 K1 55.41(5) . . ?
N6 Fe2 K2 124.82(5) . . ?
N6 Fe2 N4 141.57(7) . . ?
N8 Fe2 K1 55.62(5) . . ?
N8 Fe2 K2 62.13(6) . . ?
N8 Fe2 N4 111.42(7) . . ?
N8 Fe2 N5 119.01(8) . . ?
N8 Fe2 N6 106.78(7) . . ?
N6 K1 N2 137.85(5) . . ?
N6 K1 N8 64.14(5) . . ?
N7 K1 N2 67.07(5) . . ?
N7 K1 N6 88.21(5) . . ?
N7 K1 N8 24.15(5) . . ?
N8 K1 N2 88.22(5) . . ?
N3 K2 C33 174.51(6) . . ?
N7 K2 N3 66.59(5) . . ?
N7 K2 N8 24.39(5) . . ?
N7 K2 C33 110.55(5) . . ?
N8 K2 N3 90.97(5) . . ?
N8 K2 C33 86.32(5) . . ?
Fe1 N1 K1 66.76(5) . . ?
Fe1 N1 K3 73.11(5) . . ?
C1 N1 Fe1 134.35(14) . . ?
C1 N1 K1 111.39(12) . . ?
C1 N1 C4 106.62(16) . . ?
C1 N1 K3 122.88(12) . . ?
C4 N1 Fe1 111.76(13) . . ?
C4 N1 K1 64.45(10) . . ?
C4 N1 K3 100.72(11) . . ?
K3 N1 K1 125.62(5) . . ?
Fe1 N2 K1 77.99(5) . . ?
Fe1 N2 K3 74.62(5) . . ?
K1 N2 K3 142.93(6) . . ?
C5 N2 Fe1 120.13(13) . . ?
C5 N2 K1 76.74(11) . . ?
C5 N2 K3 95.97(11) . . ?
C9 N2 Fe1 119.75(13) . . ?
C9 N2 K1 121.43(13) . . ?
C9 N2 C5 119.82(17) . . ?
C9 N2 K3 93.98(12) . . ?
Fe1 N3 K2 85.27(6) . . ?
Fe1 N3 K3 78.65(5) . . ?
K2 N3 K3 163.41(7) . . ?
C10 N3 Fe1 110.30(13) . . ?
C10 N3 K2 78.86(11) . . ?
C10 N3 K3 102.82(12) . . ?
C13 N3 Fe1 136.03(15) . . ?
C13 N3 K2 79.09(12) . . ?
C13 N3 C10 106.56(18) . . ?
C13 N3 K3 115.54(13) . . ?
Fe2 N4 K2 70.50(5) . . ?
C30 N4 Fe2 136.68(14) . . ?
C30 N4 K2 110.63(13) . . ?
C30 N4 C33 106.70(17) . . ?
C33 N4 Fe2 111.73(13) . . ?
C33 N4 K2 64.79(11) . . ?
Fe2 N5 K2 78.51(5) . . ?
Fe2 N5 K4 115.84(7) . . ?
K2 N5 K4 150.84(6) . . ?
C34 N5 Fe2 119.91(13) . . ?
C34 N5 K2 75.72(10) . . ?
C34 N5 K4 75.14(11) . . ?
C38 N5 Fe2 119.58(13) . . ?
C38 N5 K2 126.29(13) . . ?
C38 N5 C34 119.54(17) . . ?
C38 N5 K4 70.71(11) . . ?
Fe2 N6 K1 89.09(6) . . ?
C39 N6 Fe2 111.45(13) . . ?
C39 N6 K1 78.51(11) . . ?
C42 N6 Fe2 136.48(14) . . ?
C42 N6 K1 79.02(11) . . ?
C42 N6 C39 106.91(17) . . ?
Fe1 N7 K1 84.40(6) . . ?
Fe1 N7 K2 92.84(7) . . ?
K1 N7 K2 101.67(6) . . ?
N8 N7 Fe1 162.48(15) . . ?
N8 N7 K1 82.84(11) . . ?
N8 N7 K2 78.09(12) . . ?
Fe2 N8 K1 93.82(7) . . ?
Fe2 N8 K2 83.99(6) . . ?
K2 N8 K1 98.99(5) . . ?
N7 N8 Fe2 155.08(15) . . ?
N7 N8 K1 73.01(11) . . ?
N7 N8 K2 77.52(11) . . ?
N1 C1 C2 110.00(18) . . ?
N1 C1 C14 122.86(19) . . ?
C2 C1 C14 126.72(19) . . ?
C1 C2 C3 108.74(19) . . ?
C2 C3 C4 104.99(18) . . ?
C2 C3 C18 124.25(18) . . ?
C4 C3 C18 130.63(18) . . ?
N1 C4 K1 91.10(11) . . ?
N1 C4 C3 109.64(17) . . ?
N1 C4 C5 113.86(17) . . ?
C3 C4 K1 103.76(12) . . ?
C3 C4 C5 136.42(19) . . ?
C5 C4 K1 73.36(11) . . ?
N2 C5 K1 76.31(11) . . ?
N2 C5 C4 110.69(17) . . ?
C4 C5 K1 78.88(11) . . ?
C6 C5 K1 111.67(13) . . ?
C6 C5 N2 119.48(18) . . ?
C6 C5 C4 129.82(18) . . ?
C5 C6 C7 120.06(19) . . ?
C8 C7 C6 119.5(2) . . ?
C9 C8 C7 120.4(2) . . ?
N2 C9 C10 110.46(18) . . ?
C8 C9 N2 119.26(18) . . ?
C8 C9 C10 130.27(19) . . ?
N3 C10 K2 73.77(11) . . ?
N3 C10 C9 114.20(18) . . ?
N3 C10 C11 109.80(18) . . ?
C9 C10 K2 111.49(13) . . ?
C11 C10 K2 80.56(13) . . ?
C11 C10 C9 136.0(2) . . ?
C10 C11 K2 72.78(12) . . ?
C10 C11 C12 105.1(2) . . ?
C10 C11 C22 130.1(2) . . ?
C12 C11 K2 76.50(13) . . ?
C12 C11 C22 124.7(2) . . ?
C22 C11 K2 113.78(14) . . ?
C11 C12 K2 77.16(12) . . ?
C13 C12 K2 73.06(12) . . ?
C13 C12 C11 108.80(19) . . ?
N3 C13 K2 74.23(11) . . ?
N3 C13 C12 109.7(2) . . ?
N3 C13 C26 122.4(2) . . ?
C12 C13 K2 80.66(13) . . ?
C12 C13 C26 127.7(2) . . ?
C26 C13 K2 108.00(14) . . ?
C1 C14 C15 108.75(18) . . ?
C1 C14 C16 109.74(19) . . ?
C1 C14 C17 111.68(18) . . ?
C15 C14 C16 110.1(2) . . ?
C17 C14 C15 107.9(2) . . ?
C17 C14 C16 108.63(19) . . ?
C3 C18 C19 110.20(17) . . ?
C3 C18 C20 110.41(17) . . ?
C3 C18 C21 111.92(17) . . ?
C19 C18 C21 111.11(18) . . ?
C20 C18 C19 106.75(17) . . ?
C20 C18 C21 106.23(18) . . ?
C11 C22 C23 110.44(18) . . ?
C11 C22 C24 111.1(2) . . ?
C11 C22 C25 110.7(2) . . ?
C23 C22 C24 110.8(2) . . ?
C25 C22 C23 107.7(2) . . ?
C25 C22 C24 106.01(19) . . ?
C13 C26 C27 110.41(19) . . ?
C13 C26 C28 110.7(2) . . ?
C13 C26 C29 109.9(2) . . ?
C28 C26 C27 109.4(2) . . ?
C28 C26 C29 107.9(2) . . ?
C29 C26 C27 108.4(2) . . ?
C26 C27 K2 94.95(14) . . ?
N4 C30 C31 109.81(19) . . ?
N4 C30 C43 124.00(19) . . ?
C31 C30 C43 126.1(2) . . ?
C30 C31 C32 109.05(19) . . ?
C31 C32 C33 104.91(19) . . ?
C31 C32 C47 123.74(19) . . ?
C33 C32 C47 131.1(2) . . ?
N4 C33 K2 89.90(11) . . ?
N4 C33 C32 109.47(18) . . ?
N4 C33 C34 114.48(17) . . ?
C32 C33 K2 102.36(13) . . ?
C32 C33 C34 136.0(2) . . ?
C34 C33 K2 77.02(11) . . ?
K2 C34 K4 157.94(7) . . ?
N5 C34 K2 77.35(11) . . ?
N5 C34 C33 111.11(17) . . ?
N5 C34 K4 80.61(11) . . ?
C33 C34 K2 74.77(11) . . ?
C33 C34 K4 112.92(13) . . ?
C35 C34 K2 115.09(14) . . ?
C35 C34 N5 119.56(19) . . ?
C35 C34 C33 129.33(19) . . ?
C35 C34 K4 76.98(12) . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 K4 78.74(12) . . ?
C36 C35 K4 77.30(12) . . ?
C35 C36 K4 77.97(13) . . ?
C37 C36 C35 119.3(2) . . ?
C37 C36 K4 73.56(12) . . ?
C36 C37 K4 81.43(13) . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 K4 78.22(12) . . ?
N5 C38 C39 111.21(18) . . ?
N5 C38 K4 84.96(11) . . ?
C37 C38 N5 119.84(19) . . ?
C37 C38 C39 128.93(19) . . ?
C37 C38 K4 76.60(12) . . ?
C39 C38 K4 107.73(12) . . ?
N6 C39 K1 74.19(11) . . ?
N6 C39 C38 114.48(17) . . ?
N6 C39 C40 109.62(18) . . ?
C38 C39 K1 110.85(13) . . ?
C40 C39 K1 79.93(12) . . ?
C40 C39 C38 135.9(2) . . ?
C39 C40 K1 73.11(11) . . ?
C39 C40 C51 129.9(2) . . ?
C41 C40 K1 76.52(12) . . ?
C41 C40 C39 104.78(18) . . ?
C41 C40 C51 124.95(18) . . ?
C51 C40 K1 110.49(13) . . ?
C40 C41 K1 77.01(12) . . ?
C42 C41 K1 73.64(12) . . ?
C42 C41 C40 108.88(18) . . ?
N6 C42 K1 74.45(11) . . ?
N6 C42 C41 109.78(19) . . ?
N6 C42 C55 122.98(19) . . ?
C41 C42 K1 79.99(12) . . ?
C41 C42 C55 127.13(19) . . ?
C55 C42 K1 109.43(13) . . ?
C30 C43 C44* 103.0(4) . . ?
C30 C43 C45 108.3(2) . . ?
C30 C43 C46 112.2(4) . . ?
C44 C43 C30 111.6(3) . . ?
C44 C43 C45 108.9(3) . . ?
C44 C43 C46 110.2(4) . . ?
C45* C43 C30 110.7(4) . . ?
C45* C43 C44* 105.0(7) . . ?
C46 C43 C45 105.3(3) . . ?
C46* C43 C30 114.5(8) . . ?
C46* C43 C44* 108.1(8) . . ?
C46* C43 C45* 114.5(8) . . ?
C32 C47 C48 110.68(18) . . ?
C32 C47 C49 109.96(19) . . ?
C32 C47 C50 112.71(18) . . ?
C48 C47 C49 106.29(19) . . ?
C48 C47 C50 110.6(2) . . ?
C49 C47 C50 106.36(19) . . ?
C40 C51 C52 110.21(17) . . ?
C40 C51 C53 110.32(19) . . ?
C40 C51 C54 112.97(18) . . ?
C52 C51 C53 106.88(18) . . ?
C52 C51 C54 110.40(19) . . ?
C53 C51 C54 105.80(18) . . ?
C42 C55 C56 109.57(19) . . ?
C42 C55 C57 112.30(18) . . ?
C42 C55 C58 109.40(18) . . ?
C57 C55 C56 108.10(19) . . ?
C57 C55 C58 108.3(2) . . ?
C58 C55 C56 109.05(19) . . ?
C55 C56 K1 91.99(13) . . ?
O4 K3 O1 110.89(6) . . ?
O5 K3 O1 92.36(6) . . ?
O5 K3 O4 61.38(6) . . ?
C59 O1 K3 122.76(18) . . ?
C59 O1 C70 111.1(2) . . ?
C70 O1 K3 121.97(17) . . ?
C59* O1* K3 115.3(10) . . ?
C59* O1* C70* 117.4(10) . . ?
C70* O1* K3 97.4(11) . . ?
C60 O2 K3 110.06(15) . . ?
C61 O2 K3 114.09(17) . . ?
C61 O2 C60 113.3(3) . . ?
C60* O2* K3 121.0(10) . . ?
C60* O2* C61* 116.3(9) . . ?
C61* O2* K3 111.9(7) . . ?
C62 O3 K3 123.66(16) . . ?
C62 O3 C63 111.6(2) . . ?
C63 O3 K3 116.42(17) . . ?
C62* O3* K3 116.8(9) . . ?
C62* O3* C63* 114.2(9) . . ?
C63* O3* K3 121.9(7) . . ?
C64 O4 K3 106.14(16) . . ?
C64 O4 C65 112.8(2) . . ?
C65 O4 K3 107.89(16) . . ?
C64* O4* K3 102.4(9) . . ?
C64* O4* C65* 113.7(8) . . ?
C65* O4* K3 103.9(10) . . ?
C66 O5 K3 117.38(19) . . ?
C66 O5 C67 115.1(3) . . ?
C67 O5 K3 125.2(2) . . ?
C66* O5* C67* 119.3(10) . . ?
C68 O6 C69 115.9(3) . . ?
C68* O6* K3 119.9(7) . . ?
C69* O6* K3 116.3(7) . . ?
C69* O6* C68* 117.9(9) . . ?
O1 C59 C60 109.6(3) . . ?
O1* C59* C60* 110.1(10) . . ?
O2 C60 C59 107.1(3) . . ?
O2* C60* C59* 108.7(10) . . ?
O2 C61 C62 113.1(3) . . ?
O2* C61* C62* 109.5(9) . . ?
O3 C62 C61 109.1(3) . . ?
O3* C62* C61* 110.2(9) . . ?
O3 C63 C64 108.8(3) . . ?
O3* C63* C64* 107.7(9) . . ?
O4 C64 K3 50.92(12) . . ?
O4 C64 C63 108.4(2) . . ?
C63 C64 K3 88.84(17) . . ?
O4* C64* C63* 108.9(9) . . ?
O4 C65 K3 49.59(13) . . ?
O4 C65 C66 110.3(2) . . ?
C66 C65 K3 80.71(18) . . ?
O4* C65* C66* 110.2(9) . . ?
O5 C66 C65 109.8(3) . . ?
O5* C66* C65* 116.3(13) . . ?
O5 C67 C68 114.8(3) . . ?
O5* C67* C68* 110.0(9) . . ?
O6 C68 C67 112.6(3) . . ?
O6* C68* C67* 111.0(9) . . ?
O6 C69 C70 108.2(3) . . ?
O6* C69* C70* 110.5(9) . . ?
O1 C70 C69 107.2(3) . . ?
O1* C70* C69* 105.8(9) . . ?
O7 K4 O8 58.00(5) . . ?
O7 K4 O9 115.84(5) . . ?
O7 K4 O11 112.81(5) . . ?
O9 K4 O8 57.85(5) . . ?
O9 K4 O11 113.10(6) . . ?
O11 K4 O8 138.25(5) . . ?
C71 O7 K4 121.03(13) . . ?
C82 O7 K4 122.42(15) . . ?
C82 O7 C71 111.46(19) . . ?
C72 O8 K4 106.17(13) . . ?
C72 O8 C73 109.68(17) . . ?
C73 O8 K4 110.57(13) . . ?
C74 O9 K4 120.51(13) . . ?
C74 O9 C75 111.94(18) . . ?
C75 O9 K4 120.67(14) . . ?
C76 O10 K4 103.84(14) . . ?
C76 O10 C77 113.1(2) . . ?
C77 O10 K4 110.04(16) . . ?
C78 O11 K4 119.54(16) . . ?
C78 O11 C79 113.6(2) . . ?
C79 O11 K4 119.82(16) . . ?
C80 O12 K4 109.08(15) . . ?
C80 O12 C81 110.4(2) . . ?
C81 O12 K4 103.77(13) . . ?
O7 C71 C72 109.0(2) . . ?
O8 C72 C71 108.66(19) . . ?
O8 C73 C74 109.13(19) . . ?
O9 C74 C73 108.97(19) . . ?
O9 C75 C76 109.1(2) . . ?
O10 C76 C75 108.4(2) . . ?
O10 C77 C78 108.4(2) . . ?
O11 C78 C77 110.2(2) . . ?
O11 C79 C80 109.2(2) . . ?
O12 C80 C79 108.1(2) . . ?
O12 C81 C82 109.0(2) . . ?
O7 C82 C81 109.3(2) . . ?
C84 O13 C85 112.0(5) . . ?
O13 C84 C83 108.6(5) . . ?
O13 C85 C86 109.0(4) . . ?
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 K1 3.2170(7) . ?
Fe1 K2 3.4702(7) . ?
Fe1 N1 2.0759(17) . ?
Fe1 N2 1.9450(17) . ?
Fe1 N3 2.0941(18) . ?
Fe1 N7 1.7818(18) . ?
Fe1 K3 3.4299(7) . ?
Fe2 K1 3.5848(7) . ?
Fe2 K2 3.2592(6) . ?
Fe2 N4 2.0915(17) . ?
Fe2 N5 1.9476(18) . ?
Fe2 N6 2.0821(17) . ?
Fe2 N8 1.8269(18) . ?
K1 N2 2.9988(18) . ?
K1 N6 2.9515(18) . ?
K1 N7 2.8579(18) . ?
K1 N8 2.9650(18) . ?
K2 N3 2.9452(18) . ?
K2 N7 2.8908(18) . ?
K2 N8 2.8970(18) . ?
K2 C33 2.980(2) . ?
N1 C1 1.361(3) . ?
N1 C4 1.412(3) . ?
N1 K3 3.3992(18) . ?
N2 C5 1.399(3) . ?
N2 C9 1.396(3) . ?
N2 K3 3.3878(19) . ?
N3 C10 1.410(3) . ?
N3 C13 1.374(3) . ?
N3 K3 3.1597(18) . ?
N4 C30 1.367(3) . ?
N4 C33 1.408(3) . ?
N5 C34 1.407(3) . ?
N5 C38 1.398(3) . ?
N5 K4 3.3785(18) . ?
N6 C39 1.407(3) . ?
N6 C42 1.368(3) . ?
N7 N8 1.223(2) . ?
C1 C2 1.395(3) . ?
C1 C14 1.519(3) . ?
C2 C3 1.408(3) . ?
C3 C4 1.418(3) . ?
C3 C18 1.530(3) . ?
C4 C5 1.460(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.400(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.468(3) . ?
C10 C11 1.414(3) . ?
C11 C12 1.415(3) . ?
C11 C22 1.526(3) . ?
C12 C13 1.391(3) . ?
C13 C26 1.522(3) . ?
C14 C15 1.536(3) . ?
C14 C16 1.538(3) . ?
C14 C17 1.527(3) . ?
C18 C19 1.541(3) . ?
C18 C20 1.535(3) . ?
C18 C21 1.541(3) . ?
C22 C23 1.544(3) . ?
C22 C24 1.549(3) . ?
C22 C25 1.537(3) . ?
C26 C27 1.538(4) . ?
C26 C28 1.530(3) . ?
C26 C29 1.535(3) . ?
C30 C31 1.388(3) . ?
C30 C43 1.519(3) . ?
C31 C32 1.407(3) . ?
C32 C33 1.422(3) . ?
C32 C47 1.531(3) . ?
C33 C34 1.460(3) . ?
C34 C35 1.388(3) . ?
C34 K4 3.310(2) . ?
C35 C36 1.407(3) . ?
C35 K4 3.288(2) . ?
C36 C37 1.402(3) . ?
C36 K4 3.280(2) . ?
C37 C38 1.391(3) . ?
C37 K4 3.181(2) . ?
C38 C39 1.465(3) . ?
C38 K4 3.201(2) . ?
C39 C40 1.424(3) . ?
C40 C41 1.415(3) . ?
C40 C51 1.532(3) . ?
C41 C42 1.392(3) . ?
C42 C55 1.524(3) . ?
C43 C44 1.491(5) . ?
C43 C44* 1.675(10) . ?
C43 C45 1.589(5) . ?
C43 C45* 1.478(9) . ?
C43 C46 1.567(7) . ?
C43 C46* 1.38(2) . ?
C47 C48 1.538(3) . ?
C47 C49 1.541(3) . ?
C47 C50 1.545(3) . ?
C51 C52 1.543(3) . ?
C51 C53 1.546(3) . ?
C51 C54 1.547(3) . ?
C55 C56 1.545(3) . ?
C55 C57 1.537(3) . ?
C55 C58 1.539(3) . ?
K3 O1 2.916(2) . ?
K3 O3* 2.772(11) . ?
K3 O4 2.827(2) . ?
K3 O5 2.750(2) . ?
O1 C59 1.409(4) . ?
O1 C70 1.434(3) . ?
O1* C59* 1.379(9) . ?
O1* C70* 1.405(9) . ?
O2 C60 1.423(3) . ?
O2 C61 1.418(4) . ?
O2* C60* 1.396(9) . ?
O2* C61* 1.400(9) . ?
O3 C62 1.427(3) . ?
O3 C63 1.428(4) . ?
O3* C62* 1.404(9) . ?
O3* C63* 1.415(9) . ?
O4 C64 1.419(3) . ?
O4 C65 1.422(3) . ?
O4* C64* 1.405(9) . ?
O4* C65* 1.410(9) . ?
O5 C66 1.392(4) . ?
O5 C67 1.441(4) . ?
O5* C66* 1.373(9) . ?
O5* C67* 1.375(9) . ?
O6 C68 1.410(4) . ?
O6 C69 1.417(4) . ?
O6* C68* 1.397(9) . ?
O6* C69* 1.364(9) . ?
C59 C60 1.497(5) . ?
C59* C60* 1.505(10) . ?
C61 C62 1.516(5) . ?
C61* C62* 1.503(9) . ?
C63 C64 1.505(4) . ?
C63* C64* 1.508(9) . ?
C65 C66 1.497(5) . ?
C65* C66* 1.487(9) . ?
C67 C68 1.471(5) . ?
C67* C68* 1.490(9) . ?
C69 C70 1.526(5) . ?
C69* C70* 1.521(9) . ?
K4 O7 2.8221(18) . ?
K4 O8 2.9458(17) . ?
K4 O9 2.8547(17) . ?
K4 O11 2.9317(19) . ?
O7 C71 1.419(3) . ?
O7 C82 1.417(3) . ?
O8 C72 1.427(3) . ?
O8 C73 1.429(3) . ?
O9 C74 1.421(3) . ?
O9 C75 1.433(3) . ?
O10 C76 1.410(3) . ?
O10 C77 1.433(3) . ?
O11 C78 1.396(4) . ?
O11 C79 1.447(3) . ?
O12 C80 1.410(3) . ?
O12 C81 1.435(3) . ?
C71 C72 1.492(3) . ?
C73 C74 1.494(4) . ?
C75 C76 1.493(4) . ?
C77 C78 1.493(4) . ?
C79 C80 1.481(4) . ?
C81 C82 1.470(4) . ?
O13 C84 1.416(17) . ?
O13 C85 1.424(6) . ?
C83 C84 1.535(15) . ?
C85 C86 1.514(8) . ?
