#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:37:39 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569239.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_1569239
loop_
_publ_author_name
'Zars, Ethan'
'Gravogl, Lisa'
'Gau, Michael R.'
'Carroll, Patrick J.'
'Meyer, Karsten'
'Mindiola, Daniel J.'
_publ_section_title
;
 Isostructural bridging diferrous chalcogenide cores
 [FeII(μ-E)FeII] (E = O, S, Se, Te) with
 decreasing antiferromagnetic coupling down the chalcogenide series.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6770
_journal_page_last               6779
_journal_paper_doi               10.1039/d3sc01094e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C58 H82 Fe2 K2 N6 S, 2(C4 H10 O)'
_chemical_formula_sum            'C66 H102 Fe2 K2 N6 O2 S'
_chemical_formula_weight         1233.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-02-16 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                104.8960(10)
_cell_angle_beta                 102.8060(10)
_cell_angle_gamma                92.2360(10)
_cell_formula_units_Z            2
_cell_length_a                   14.11360(10)
_cell_length_b                   15.18690(10)
_cell_length_c                   16.72980(10)
_cell_measurement_reflns_used    74774
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.08
_cell_volume                     3361.61(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  54.00   0.50   10.00    --  -14.00  37.00  60.00  170
  2  ω     -2.00  83.00   0.50   10.00    --   14.70  37.00 150.00  170
  3  ω     -8.00  59.00   0.50   10.00    --   14.70  57.00 -30.00  134
  4  ω     -8.00  59.00   0.50   10.00    --   14.70  57.00-120.00  134
  5  ω    -14.00  22.00   0.50   10.00    --   14.70  80.00 -24.06   72
  6  ω    -31.00  54.00   0.50   10.00    --  -14.00  37.00-120.00  170
  7  ω    -22.00  15.00   0.50   10.00    --  -14.00 -80.00-101.25   74
  8  ω    -25.00  14.00   0.50   10.00    --  -14.00 -77.00-180.00   78
  9  ω    -22.00  15.00   0.50   10.00    --  -14.00 -80.00-129.23   74
 10  ω    -22.00  15.00   0.50   10.00    --  -14.00 -80.00 -69.51   74
 11  ω    -22.00  15.00   0.50   10.00    --  -14.00 -80.00 -27.82   74
 12  ω    -22.00  15.00   0.50   10.00    --  -14.00 -80.00  25.25   74
 13  ω    -22.00  15.00   0.50   10.00    --  -14.00 -80.00  73.86   74
 14  ω    -22.00  15.00   0.50   10.00    --  -14.00 -80.00 135.99   74
 15  ω    -22.00  15.00   0.50   10.00    --  -14.00 -80.00 153.18   74
 16  ω    -23.00  15.00   0.50   10.00    --  -14.00 -79.00 128.01   76
 17  ω    -22.00  15.00   0.50   10.00    --  -14.00 -80.00  50.78   74
 18  ω    -22.00  15.00   0.50   10.00    --  -14.00 -80.00 125.36   74
 19  ω    -24.00  43.00   0.50   10.00    --   14.70 -78.00 106.11  134
 20  ω    -22.00  44.00   0.50   10.00    --   14.70 -80.00  12.09  132
 21  ω    -22.00  44.00   0.50   10.00    --   14.70 -80.00 -30.69  132
 22  ω    -22.00  44.00   0.50   10.00    --   14.70 -80.00  34.28  132
 23  ω    -22.00  44.00   0.50   10.00    --   14.70 -80.00 144.31  132
 24  ω    -28.00  42.00   0.50   10.00    --   14.70 -74.00 114.58  140
 25  ω    -37.00  54.00   0.50   10.00    --  -14.00  57.00   0.00  182
 26  ω    -31.00  54.00   0.50   10.00    --  -14.00  37.00 -90.00  170
 27  ω    -25.00  43.00   0.50   10.00    --   14.70 -77.00-150.00  136
 28  ω    -53.00  21.00   0.50   10.00    --   14.70 -37.00-150.00  148
 29  ω    -54.00   3.00   0.50   10.00    --   14.70 -19.00-120.00  114
 30  ω    -59.00   9.00   0.50   10.00    --  -14.00 -57.00   0.00  136
 31  ω    -56.00   5.00   0.50   10.00    --   14.70 -19.00 120.00  122
 32  ω    -59.00   5.00   0.50   10.00    --   14.70 -19.00  30.00  128
 33  ω    -59.00   5.00   0.50   10.00    --   14.70 -19.00 -60.00  128
 34  ω    -59.00   9.00   0.50   10.00    --  -14.00 -57.00-120.00  136
 35  ω    -59.00   5.00   0.50   10.00    --   14.70 -19.00 -30.00  128
 36  ω    -59.00   5.00   0.50   10.00    --   14.70 -19.00  90.00  128
 37  ω    -82.00   3.00   0.50   10.00    --  -14.00 -37.00  90.00  170
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0219317000
_diffrn_orient_matrix_UB_12      -0.0161164000
_diffrn_orient_matrix_UB_13      0.0285263000
_diffrn_orient_matrix_UB_21      0.0229148000
_diffrn_orient_matrix_UB_22      0.0389471000
_diffrn_orient_matrix_UB_23      0.0335238000
_diffrn_orient_matrix_UB_31      -0.0409631000
_diffrn_orient_matrix_UB_32      0.0241568000
_diffrn_orient_matrix_UB_33      -0.0102328000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            123022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.933
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         15347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0318
_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)+(0.0338P)²+1.4441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                13527
_reflns_number_total             15347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01094e2.cif
_cod_data_source_block           9691_2-S
_cod_depositor_comments
'Adding full bibliography for 1569232--1569239.cif.'
_cod_database_code               1569239
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.900
_shelx_estimated_absorpt_t_min   0.800
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.367
_oxdiff_exptl_absorpt_empirical_full_min 0.711
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.18331(2) 0.34668(2) 0.19072(2) 0.01193(5) Uani 1 1 d . . . . .
Fe2 Fe 0.19696(2) 0.09693(2) 0.24807(2) 0.01231(5) Uani 1 1 d . . . . .
K1 K 0.10013(2) 0.30280(2) 0.36703(2) 0.01743(7) Uani 1 1 d . . . . .
K2 K 0.33271(2) 0.16545(2) 0.11157(2) 0.02075(7) Uani 1 1 d . . . . .
S1 S 0.13068(3) 0.20048(2) 0.17997(2) 0.01436(7) Uani 1 1 d . . . . .
N1 N 0.30138(8) 0.42986(8) 0.27521(7) 0.0137(2) Uani 1 1 d . . . . .
N2 N 0.28075(8) 0.35014(8) 0.11452(7) 0.0132(2) Uani 1 1 d . . . . .
N3 N 0.11988(8) 0.43684(8) 0.27407(7) 0.0126(2) Uani 1 1 d . . . . .
N4 N 0.32899(9) 0.12653(8) 0.33619(8) 0.0149(2) Uani 1 1 d . . . . .
N5 N 0.15607(8) 0.11623(8) 0.36330(7) 0.0134(2) Uani 1 1 d . . . . .
N6 N 0.28813(8) 0.01886(8) 0.18510(8) 0.0149(2) Uani 1 1 d . . . . .
C1 C 0.38785(10) 0.42735(10) 0.25283(9) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.47123(11) 0.47382(11) 0.31367(10) 0.0216(3) Uani 1 1 d . . . . .
H2 H 0.533363 0.472729 0.300510 0.026 Uiso 1 1 calc R . . . .
C3 C 0.46151(11) 0.52155(12) 0.39359(10) 0.0245(3) Uani 1 1 d . . . . .
H3 H 0.518298 0.550507 0.436238 0.029 Uiso 1 1 calc R . . . .
C4 C 0.37116(11) 0.52802(11) 0.41274(9) 0.0197(3) Uani 1 1 d . . . . .
H4 H 0.365196 0.562468 0.467169 0.024 Uiso 1 1 calc R . . . .
C5 C 0.28879(10) 0.48251(9) 0.34986(9) 0.0138(3) Uani 1 1 d . . . . .
C6 C 0.18495(10) 0.48631(9) 0.35044(9) 0.0128(3) Uani 1 1 d . . . . .
C7 C 0.13210(10) 0.53685(9) 0.40602(9) 0.0140(3) Uani 1 1 d . . . . .
C8 C 0.03305(10) 0.51547(9) 0.36107(9) 0.0150(3) Uani 1 1 d . . . . .
H8 H -0.023559 0.543252 0.381036 0.018 Uiso 1 1 calc R . . . .
C9 C 0.02823(10) 0.45592(9) 0.28129(9) 0.0134(3) Uani 1 1 d . . . . .
C10 C 0.16672(10) 0.60861(10) 0.49211(9) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.22507(12) 0.69143(10) 0.48194(10) 0.0227(3) Uani 1 1 d . . . . .
H11a H 0.279815 0.670576 0.457301 0.034 Uiso 1 1 calc GR . . . .
H11b H 0.250182 0.735448 0.537854 0.034 Uiso 1 1 calc GR . . . .
H11c H 0.182283 0.720888 0.444219 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.22572(12) 0.56802(11) 0.56052(10) 0.0211(3) Uani 1 1 d . . . . .
H12a H 0.182333 0.525111 0.574244 0.032 Uiso 1 1 calc GR . . . .
H12b H 0.254906 0.617472 0.611940 0.032 Uiso 1 1 calc GR . . . .
H12c H 0.277517 0.535601 0.538980 0.032 Uiso 1 1 calc GR . . . .
C13 C 0.07863(11) 0.64573(11) 0.52492(10) 0.0221(3) Uani 1 1 d . . . . .
H13a H 0.039751 0.674335 0.484131 0.033 Uiso 1 1 calc GR . . . .
H13b H 0.101743 0.691311 0.580199 0.033 Uiso 1 1 calc GR . . . .
H13c H 0.038238 0.595219 0.531334 0.033 Uiso 1 1 calc GR . . . .
C14 C -0.06272(10) 0.41796(10) 0.21001(9) 0.0155(3) Uani 1 1 d . . . . .
C15 C -0.03948(11) 0.40067(11) 0.12247(10) 0.0230(3) Uani 1 1 d . . . . .
H15a H -0.006088 0.456548 0.118333 0.034 Uiso 1 1 calc GR . . . .
H15b H -0.100329 0.383371 0.077900 0.034 Uiso 1 1 calc GR . . . .
H15c H 0.002859 0.351041 0.115141 0.034 Uiso 1 1 calc GR . . . .
C16 C -0.10623(11) 0.32728(10) 0.21822(10) 0.0219(3) Uani 1 1 d . . . . .
H16a H -0.059088 0.281781 0.212077 0.033 Uiso 1 1 calc GR . . . .
H16b H -0.166426 0.305056 0.173576 0.033 Uiso 1 1 calc GR . . . .
H16c H -0.120914 0.337182 0.274255 0.033 Uiso 1 1 calc GR . . . .
C17 C -0.13863(11) 0.48745(11) 0.21537(11) 0.0223(3) Uani 1 1 d . . . . .
H17a H -0.158782 0.495348 0.268992 0.033 Uiso 1 1 calc GR . . . .
H17b H -0.195642 0.465059 0.167344 0.033 Uiso 1 1 calc GR . . . .
H17c H -0.109959 0.546370 0.213216 0.033 Uiso 1 1 calc GR . . . .
C18 C 0.37715(10) 0.37859(10) 0.16275(9) 0.0142(3) Uani 1 1 d . . . . .
C19 C 0.44177(10) 0.36190(10) 0.10838(9) 0.0157(3) Uani 1 1 d . . . . .
C20 C 0.38174(11) 0.32307(10) 0.02576(9) 0.0171(3) Uani 1 1 d . . . . .
H20 H 0.403908 0.312709 -0.028408 0.021 Uiso 1 1 calc R . . . .
C21 C 0.28488(10) 0.31814(10) 0.03126(9) 0.0150(3) Uani 1 1 d . . . . .
C22 C 0.55165(10) 0.38679(10) 0.12712(10) 0.0184(3) Uani 1 1 d . . . . .
C23 C 0.58991(12) 0.34607(14) 0.04766(11) 0.0316(4) Uani 1 1 d . . . . .
H23a H 0.573555 0.279503 0.029162 0.047 Uiso 1 1 calc GR . . . .
H23b H 0.660971 0.360163 0.061353 0.047 Uiso 1 1 calc GR . . . .
H23c H 0.559588 0.372591 0.001815 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.60774(11) 0.34718(11) 0.19782(11) 0.0242(3) Uani 1 1 d . . . . .
H24a H 0.572376 0.354044 0.242938 0.036 Uiso 1 1 calc GR . . . .
H24b H 0.673141 0.380203 0.221623 0.036 Uiso 1 1 calc GR . . . .
H24c H 0.613365 0.282101 0.173842 0.036 Uiso 1 1 calc GR . . . .
C25 C 0.57217(11) 0.49179(11) 0.14882(11) 0.0241(3) Uani 1 1 d . . . . .
H25a H 0.543082 0.512612 0.098883 0.036 Uiso 1 1 calc GR . . . .
H25b H 0.642872 0.508906 0.165118 0.036 Uiso 1 1 calc GR . . . .
H25c H 0.543594 0.520563 0.196239 0.036 Uiso 1 1 calc GR . . . .
C26 C 0.19520(11) 0.28371(10) -0.04228(9) 0.0186(3) Uani 1 1 d . . . . .
C27 C 0.15713(14) 0.18604(13) -0.04759(11) 0.0330(4) Uani 1 1 d . . . . .
H27a H 0.139955 0.185079 0.005835 0.050 Uiso 1 1 calc GR . . . .
H27b H 0.207931 0.145094 -0.057068 0.050 Uiso 1 1 calc GR . . . .
H27c H 0.099143 0.165454 -0.094945 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.22189(13) 0.28157(13) -0.12670(10) 0.0295(4) Uani 1 1 d . . . . .
H28a H 0.248519 0.342925 -0.124561 0.044 Uiso 1 1 calc GR . . . .
H28b H 0.163326 0.261896 -0.173569 0.044 Uiso 1 1 calc GR . . . .
H28c H 0.270898 0.238514 -0.135913 0.044 Uiso 1 1 calc GR . . . .
C29 C 0.11466(13) 0.34716(15) -0.03245(12) 0.0410(5) Uani 1 1 d . . . . .
H29a H 0.096091 0.349254 0.021042 0.061 Uiso 1 1 calc GR . . . .
H29b H 0.057675 0.324016 -0.080371 0.061 Uiso 1 1 calc GR . . . .
H29c H 0.138553 0.408893 -0.031701 0.061 Uiso 1 1 calc GR . . . .
C30 C 0.32856(11) 0.16832(10) 0.41785(9) 0.0164(3) Uani 1 1 d . . . . .
C31 C 0.41827(11) 0.19862(12) 0.47704(10) 0.0259(4) Uani 1 1 d . . . . .
H31 H 0.420725 0.229810 0.534609 0.031 Uiso 1 1 calc R . . . .
C32 C 0.50346(12) 0.18213(13) 0.44985(11) 0.0301(4) Uani 1 1 d . . . . .
H32 H 0.564671 0.204435 0.489013 0.036 Uiso 1 1 calc R . . . .
C33 C 0.50147(11) 0.13402(12) 0.36711(10) 0.0254(3) Uani 1 1 d . . . . .
H33 H 0.560408 0.122025 0.349654 0.031 Uiso 1 1 calc R . . . .
C34 C 0.41067(10) 0.10335(10) 0.30960(9) 0.0169(3) Uani 1 1 d . . . . .
C35 C 0.38832(10) 0.04361(10) 0.22202(9) 0.0160(3) Uani 1 1 d . . . . .
C36 C 0.44244(11) -0.00025(10) 0.16417(10) 0.0177(3) Uani 1 1 d . . . . .
C37 C 0.37219(11) -0.05106(10) 0.09142(10) 0.0195(3) Uani 1 1 d . . . . .
H37 H 0.386606 -0.093778 0.040134 0.023 Uiso 1 1 calc R . . . .
C38 C 0.27946(11) -0.03929(10) 0.10634(9) 0.0163(3) Uani 1 1 d . . . . .
C39 C 0.55281(11) -0.00082(11) 0.17340(11) 0.0225(3) Uani 1 1 d . . . . .
C40 C 0.59758(12) -0.04418(13) 0.24506(12) 0.0320(4) Uani 1 1 d . . . . .
H40a H 0.582901 -0.010163 0.298434 0.048 Uiso 1 1 calc GR . . . .
H40b H 0.668529 -0.041882 0.252135 0.048 Uiso 1 1 calc GR . . . .
H40c H 0.569810 -0.108085 0.230199 0.048 Uiso 1 1 calc GR . . . .
C41 C 0.60133(12) 0.09582(12) 0.18792(12) 0.0280(4) Uani 1 1 d . . . . .
H41a H 0.579387 0.116462 0.136566 0.042 Uiso 1 1 calc GR . . . .
H41b H 0.672452 0.095061 0.200392 0.042 Uiso 1 1 calc GR . . . .
H41c H 0.583210 0.137746 0.236077 0.042 Uiso 1 1 calc GR . . . .
C42 C 0.57509(13) -0.06079(13) 0.09167(12) 0.0312(4) Uani 1 1 d . . . . .
H42a H 0.547080 -0.123971 0.081107 0.047 Uiso 1 1 calc GR . . . .
H42b H 0.645959 -0.059363 0.098525 0.047 Uiso 1 1 calc GR . . . .
H42c H 0.546395 -0.037205 0.043369 0.047 Uiso 1 1 calc GR . . . .
C43 C 0.18306(11) -0.08855(10) 0.04943(10) 0.0190(3) Uani 1 1 d . . . . .
C44 C 0.09594(14) -0.05520(16) 0.08313(15) 0.0574(7) Uani 1 1 d . . . . .
H44a H 0.101516 -0.065282 0.139475 0.086 Uiso 1 1 calc GR . . . .
H44b H 0.035760 -0.089064 0.044048 0.086 Uiso 1 1 calc GR . . . .
H44c H 0.094209 0.010324 0.087680 0.086 Uiso 1 1 calc GR . . . .
C45 C 0.18335(17) -0.19042(13) 0.04439(17) 0.0545(6) Uani 1 1 d . . . . .
H45a H 0.236002 -0.215124 0.018565 0.082 Uiso 1 1 calc GR . . . .
H45b H 0.120491 -0.223016 0.009512 0.082 Uiso 1 1 calc GR . . . .
H45c H 0.193746 -0.198459 0.101873 0.082 Uiso 1 1 calc GR . . . .
C46 C 0.16953(16) -0.07705(19) -0.03974(13) 0.0564(7) Uani 1 1 d . . . . .
H46a H 0.165381 -0.012262 -0.037617 0.085 Uiso 1 1 calc GR . . . .
H46b H 0.109243 -0.113108 -0.076477 0.085 Uiso 1 1 calc GR . . . .
H46c H 0.225239 -0.098365 -0.062709 0.085 Uiso 1 1 calc GR . . . .
C47 C 0.22953(10) 0.16815(9) 0.43250(9) 0.0137(3) Uani 1 1 d . . . . .
C48 C 0.19056(10) 0.19825(9) 0.50459(9) 0.0142(3) Uani 1 1 d . . . . .
C49 C 0.09146(10) 0.16171(9) 0.47712(9) 0.0151(3) Uani 1 1 d . . . . .
H49 H 0.045984 0.161690 0.515228 0.018 Uiso 1 1 calc R . . . .
C50 C 0.07310(10) 0.11157(9) 0.39201(9) 0.0138(3) Uani 1 1 d . . . . .
C51 C 0.23826(11) 0.25396(10) 0.59550(9) 0.0177(3) Uani 1 1 d . . . . .
C52 C 0.16011(12) 0.27981(12) 0.64599(10) 0.0267(4) Uani 1 1 d . . . . .
H52a H 0.112863 0.313792 0.616876 0.040 Uiso 1 1 calc GR . . . .
H52b H 0.191298 0.318107 0.703420 0.040 Uiso 1 1 calc GR . . . .
H52c H 0.126320 0.224007 0.649882 0.040 Uiso 1 1 calc GR . . . .
C53 C 0.30562(12) 0.19665(11) 0.64244(10) 0.0230(3) Uani 1 1 d . . . . .
H53a H 0.266827 0.143747 0.646527 0.034 Uiso 1 1 calc GR . . . .
H53b H 0.338015 0.234325 0.699813 0.034 Uiso 1 1 calc GR . . . .
H53c H 0.354947 0.175341 0.610907 0.034 Uiso 1 1 calc GR . . . .
C54 C 0.29240(14) 0.34428(11) 0.59670(11) 0.0306(4) Uani 1 1 d . . . . .
H54a H 0.337325 0.331391 0.559049 0.046 Uiso 1 1 calc GR . . . .
H54b H 0.329429 0.374919 0.654905 0.046 Uiso 1 1 calc GR . . . .
H54c H 0.244956 0.384120 0.576899 0.046 Uiso 1 1 calc GR . . . .
C55 C -0.02064(10) 0.05384(10) 0.33789(9) 0.0162(3) Uani 1 1 d . . . . .
C56 C -0.09557(11) 0.05405(12) 0.39194(11) 0.0248(3) Uani 1 1 d . . . . .
H56a H -0.068270 0.029764 0.440117 0.037 Uiso 1 1 calc GR . . . .
H56b H -0.155254 0.015657 0.356862 0.037 Uiso 1 1 calc GR . . . .
H56c H -0.111006 0.116846 0.413317 0.037 Uiso 1 1 calc GR . . . .
C57 C 0.00181(12) -0.04489(11) 0.30558(12) 0.0284(4) Uani 1 1 d . . . . .
H57a H 0.049172 -0.046612 0.270452 0.043 Uiso 1 1 calc GR . . . .
H57b H -0.058475 -0.082870 0.271369 0.043 Uiso 1 1 calc GR . . . .
H57c H 0.029142 -0.068474 0.354209 0.043 Uiso 1 1 calc GR . . . .
C58 C -0.06592(12) 0.09018(13) 0.26222(11) 0.0288(4) Uani 1 1 d . . . . .
H58a H -0.086679 0.150936 0.283172 0.043 Uiso 1 1 calc GR . . . .
H58b H -0.122599 0.048284 0.225860 0.043 Uiso 1 1 calc GR . . . .
H58c H -0.017463 0.094586 0.229196 0.043 Uiso 1 1 calc GR . . . .
O1 O 0.82244(8) 0.34469(7) 0.83190(7) 0.0230(2) Uani 1 1 d . . . . .
C59 C 0.87837(15) 0.34499(12) 0.77150(12) 0.0337(4) Uani 1 1 d . . . . .
H59a H 0.937759 0.388660 0.798150 0.040 Uiso 1 1 calc R . . . .
H59b H 0.839725 0.364688 0.723254 0.040 Uiso 1 1 calc R . . . .
C60 C 0.90664(13) 0.25047(11) 0.73976(12) 0.0296(4) Uani 1 1 d . . . . .
H60a H 0.943031 0.230552 0.787992 0.044 Uiso 1 1 calc GR . . . .
H60b H 0.947703 0.250976 0.699671 0.044 Uiso 1 1 calc GR . . . .
H60c H 0.847651 0.208121 0.710874 0.044 Uiso 1 1 calc GR . . . .
C61 C 0.78680(15) 0.43014(12) 0.85994(12) 0.0333(4) Uani 1 1 d . . . . .
H61a H 0.747250 0.447156 0.810461 0.040 Uiso 1 1 calc R . . . .
H61b H 0.842286 0.478029 0.888119 0.040 Uiso 1 1 calc R . . . .
C62 C 0.72557(13) 0.42440(12) 0.92110(11) 0.0297(4) Uani 1 1 d . . . . .
H62a H 0.766001 0.411448 0.971668 0.045 Uiso 1 1 calc GR . . . .
H62b H 0.672299 0.375214 0.893755 0.045 Uiso 1 1 calc GR . . . .
H62c H 0.698242 0.482762 0.937971 0.045 Uiso 1 1 calc GR . . . .
O2 O 0.66285(8) 0.15612(8) 0.61914(7) 0.0284(3) Uani 1 1 d . . . . .
C63 C 0.60547(16) 0.16762(18) 0.68014(14) 0.0517(6) Uani 1 1 d . . . . .
H63a H 0.640465 0.149769 0.730846 0.062 Uiso 1 1 calc R . . . .
H63b H 0.542811 0.128236 0.655521 0.062 Uiso 1 1 calc R . . . .
C64 C 0.58662(15) 0.26634(18) 0.70519(15) 0.0591(7) Uani 1 1 d . . . . .
H64a H 0.550368 0.282990 0.654971 0.089 Uiso 1 1 calc GR . . . .
H64b H 0.648992 0.304909 0.728690 0.089 Uiso 1 1 calc GR . . . .
H64c H 0.548207 0.275596 0.748275 0.089 Uiso 1 1 calc GR . . . .
C65 C 0.68622(14) 0.06478(12) 0.59404(13) 0.0338(4) Uani 1 1 d . . . . .
H65a H 0.625538 0.022375 0.570784 0.041 Uiso 1 1 calc R . . . .
H65b H 0.725131 0.048041 0.643953 0.041 Uiso 1 1 calc R . . . .
C66 C 0.74369(14) 0.05682(12) 0.52743(12) 0.0332(4) Uani 1 1 d . . . . .
H66a H 0.703272 0.069581 0.476761 0.050 Uiso 1 1 calc GR . . . .
H66b H 0.763270 -0.005335 0.512141 0.050 Uiso 1 1 calc GR . . . .
H66c H 0.802062 0.101025 0.549918 0.050 Uiso 1 1 calc GR . . . .
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'
S S 0.1246 0.1234 '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
S1 Fe1 K1 62.314(11) . . ?
N1 Fe1 K1 89.73(3) . . ?
N1 Fe1 S1 129.28(3) . . ?
N1 Fe1 N2 77.60(5) . . ?
N1 Fe1 N3 76.73(5) . . ?
N2 Fe1 K1 156.16(3) . . ?
N2 Fe1 S1 110.77(3) . . ?
N3 Fe1 K1 53.52(3) . . ?
N3 Fe1 S1 110.10(3) . . ?
N3 Fe1 N2 139.13(5) . . ?
S1 Fe2 K1 59.665(11) . . ?
N4 Fe2 K1 91.50(3) . . ?
N4 Fe2 S1 122.23(4) . . ?
N4 Fe2 N5 77.26(5) . . ?
N4 Fe2 N6 76.89(5) . . ?
N5 Fe2 K1 52.26(3) . . ?
N5 Fe2 S1 109.49(3) . . ?
N6 Fe2 K1 159.63(3) . . ?
N6 Fe2 S1 112.56(3) . . ?
N6 Fe2 N5 137.70(5) . . ?
S1 K1 C7 111.17(3) . . ?
S1 K1 C8 107.37(3) . . ?
S1 K1 C13 141.56(3) . 2_566 ?
N3 K1 S1 70.37(2) . . ?
N3 K1 N5 137.26(3) . . ?
N3 K1 C6 26.86(3) . . ?
N3 K1 C7 41.51(3) . . ?
N3 K1 C8 40.64(3) . . ?
N3 K1 C9 25.78(3) . . ?
N3 K1 C13 109.71(4) . 2_566 ?
N3 K1 C47 135.57(4) . . ?
N3 K1 C48 150.81(4) . . ?
N3 K1 C49 176.33(4) . . ?
N3 K1 C50 156.54(4) . . ?
N5 K1 S1 70.02(2) . . ?
N5 K1 C6 139.69(4) . . ?
N5 K1 C7 157.37(3) . . ?
N5 K1 C8 177.29(3) . . ?
N5 K1 C9 153.28(4) . . ?
N5 K1 C13 111.11(4) . 2_566 ?
N5 K1 C47 27.00(3) . . ?
N5 K1 C48 43.78(3) . . ?
N5 K1 C49 42.88(3) . . ?
N5 K1 C50 26.17(3) . . ?
C6 K1 S1 89.61(3) . . ?
C6 K1 C7 24.25(3) . . ?
C6 K1 C8 39.87(3) . . ?
C6 K1 C9 41.98(4) . . ?
C6 K1 C13 106.37(4) . 2_566 ?
C6 K1 C48 126.69(4) . . ?
C6 K1 C49 149.67(4) . . ?
C8 K1 C7 23.79(3) . . ?
C9 K1 S1 83.95(3) . . ?
C9 K1 C7 40.32(3) . . ?
C9 K1 C8 24.02(3) . . ?
C9 K1 C13 85.40(4) . 2_566 ?
C9 K1 C48 162.57(4) . . ?
C9 K1 C49 156.32(4) . . ?
C13 K1 C7 82.39(4) 2_566 . ?
C13 K1 C8 70.41(4) 2_566 . ?
C47 K1 S1 86.30(3) . . ?
C47 K1 C6 122.28(4) . . ?
C47 K1 C7 131.81(4) . . ?
C47 K1 C8 155.00(4) . . ?
C47 K1 C9 161.34(4) . . ?
C47 K1 C13 111.83(4) . 2_566 ?
C47 K1 C48 26.06(4) . . ?
C47 K1 C49 42.18(4) . . ?
C47 K1 C50 42.80(4) . . ?
C48 K1 S1 111.35(3) . . ?
C48 K1 C7 122.96(4) . . ?
C48 K1 C8 138.91(4) . . ?
C48 K1 C13 87.09(4) . 2_566 ?
C49 K1 S1 111.04(3) . . ?
C49 K1 C7 136.34(4) . . ?
C49 K1 C8 139.37(4) . . ?
C49 K1 C13 71.44(4) . 2_566 ?
C49 K1 C48 25.65(4) . . ?
C50 K1 S1 86.58(3) . . ?
C50 K1 C6 164.79(4) . . ?
C50 K1 C7 161.95(4) . . ?
C50 K1 C8 154.69(4) . . ?
C50 K1 C9 151.48(4) . . ?
C50 K1 C13 85.48(4) . 2_566 ?
C50 K1 C48 42.73(4) . . ?
C50 K1 C49 25.70(4) . . ?
S1 K2 C19 110.52(3) . . ?
N2 K2 S1 69.71(2) . . ?
N2 K2 C18 26.61(3) . . ?
N2 K2 C19 42.65(3) . . ?
N2 K2 C20 42.75(3) . . ?
N2 K2 C21 26.71(3) . . ?
N2 K2 C35 142.60(4) . . ?
N2 K2 C36 160.93(4) . . ?
N2 K2 C37 174.15(4) . . ?
N2 K2 C38 151.78(4) . . ?
N6 K2 S1 70.62(2) . . ?
N6 K2 N2 138.45(3) . . ?
N6 K2 C18 140.10(4) . . ?
N6 K2 C19 156.29(4) . . ?
N6 K2 C20 178.46(4) . . ?
N6 K2 C21 154.77(4) . . ?
N6 K2 C35 27.72(4) . . ?
N6 K2 C36 43.69(3) . . ?
N6 K2 C37 41.85(3) . . ?
N6 K2 C38 25.60(3) . . ?
C18 K2 S1 86.83(3) . . ?
C18 K2 C19 25.04(3) . . ?
C18 K2 C20 41.43(4) . . ?
C18 K2 C36 135.30(4) . . ?
C18 K2 C37 158.85(4) . . ?
C18 K2 C38 165.63(4) . . ?
C20 K2 S1 110.21(3) . . ?
C20 K2 C19 24.91(4) . . ?
C20 K2 C37 136.82(4) . . ?
C21 K2 S1 85.86(3) . . ?
C21 K2 C18 42.67(4) . . ?
C21 K2 C19 41.88(4) . . ?
C21 K2 C20 25.56(4) . . ?
C21 K2 C36 160.42(4) . . ?
C21 K2 C37 149.41(4) . . ?
C21 K2 C38 146.59(4) . . ?
C35 K2 S1 90.40(3) . . ?
C35 K2 C18 126.68(4) . . ?
C35 K2 C19 131.26(4) . . ?
C35 K2 C20 152.61(4) . . ?
C35 K2 C21 168.84(4) . . ?
C35 K2 C36 26.06(4) . . ?
C35 K2 C37 41.61(4) . . ?
C35 K2 C38 42.78(4) . . ?
C36 K2 S1 113.66(3) . . ?
C36 K2 C19 125.42(4) . . ?
C36 K2 C20 135.70(4) . . ?
C36 K2 C37 24.91(4) . . ?
C37 K2 S1 108.35(3) . . ?
C37 K2 C19 140.57(4) . . ?
C38 K2 S1 83.82(3) . . ?
C38 K2 C19 165.42(4) . . ?
C38 K2 C20 152.87(4) . . ?
C38 K2 C36 41.96(4) . . ?
C38 K2 C37 24.86(4) . . ?
Fe1 S1 Fe2 131.608(17) . . ?
Fe1 S1 K1 79.582(12) . . ?
Fe1 S1 K2 80.383(12) . . ?
Fe2 S1 K1 82.987(12) . . ?
Fe2 S1 K2 77.743(12) . . ?
K1 S1 K2 130.743(14) . . ?
C1 N1 Fe1 117.58(9) . . ?
C5 N1 Fe1 118.63(9) . . ?
C5 N1 C1 123.78(12) . . ?
Fe1 N2 K2 93.56(4) . . ?
C18 N2 Fe1 112.27(9) . . ?
C18 N2 K2 85.06(8) . . ?
C21 N2 Fe1 139.33(10) . . ?
C21 N2 K2 79.73(8) . . ?
C21 N2 C18 107.07(11) . . ?
Fe1 N3 K1 91.45(4) . . ?
C6 N3 Fe1 114.71(9) . . ?
C6 N3 K1 84.18(7) . . ?
C9 N3 Fe1 137.56(9) . . ?
C9 N3 K1 86.24(8) . . ?
C9 N3 C6 107.20(11) . . ?
C30 N4 Fe2 117.46(10) . . ?
C30 N4 C34 123.92(12) . . ?
C34 N4 Fe2 118.62(10) . . ?
Fe2 N5 K1 93.86(4) . . ?
C47 N5 Fe2 112.01(9) . . ?
C47 N5 K1 79.88(7) . . ?
C50 N5 Fe2 139.07(10) . . ?
C50 N5 K1 81.00(7) . . ?
C50 N5 C47 107.00(11) . . ?
Fe2 N6 K2 91.04(4) . . ?
C35 N6 Fe2 114.78(9) . . ?
C35 N6 K2 77.32(8) . . ?
C38 N6 Fe2 136.13(10) . . ?
C38 N6 K2 86.60(8) . . ?
C38 N6 C35 107.37(12) . . ?
N1 C1 C2 118.31(13) . . ?
N1 C1 C18 112.23(12) . . ?
C2 C1 C18 129.33(13) . . ?
C3 C2 C1 118.72(14) . . ?
C4 C3 C2 121.61(14) . . ?
C3 C4 C5 118.27(14) . . ?
N1 C5 C4 118.76(13) . . ?
N1 C5 C6 112.17(12) . . ?
C4 C5 C6 129.00(13) . . ?
N3 C6 K1 68.96(7) . . ?
N3 C6 C5 114.51(12) . . ?
N3 C6 C7 109.56(12) . . ?
C5 C6 K1 109.72(8) . . ?
C7 C6 K1 91.69(8) . . ?
C7 C6 C5 135.42(13) . . ?
C6 C7 K1 64.05(7) . . ?
C6 C7 C8 104.99(12) . . ?
C6 C7 C10 131.12(12) . . ?
C8 C7 K1 77.44(8) . . ?
C8 C7 C10 123.57(12) . . ?
C10 C7 K1 127.94(9) . . ?
C7 C8 K1 78.77(8) . . ?
C9 C8 K1 65.90(8) . . ?
C9 C8 C7 108.70(12) . . ?
N3 C9 K1 67.99(7) . . ?
N3 C9 C8 109.53(12) . . ?
N3 C9 C14 123.23(12) . . ?
C8 C9 K1 90.08(8) . . ?
C8 C9 C14 127.22(12) . . ?
C14 C9 K1 109.56(8) . . ?
C7 C10 C11 109.98(12) . . ?
C7 C10 C12 111.91(12) . . ?
C7 C10 C13 110.26(12) . . ?
C12 C10 C11 111.78(12) . . ?
C13 C10 C11 106.28(12) . . ?
C13 C10 C12 106.41(12) . . ?
C10 C13 K1 165.80(10) . 2_566 ?
C9 C14 C15 111.24(12) . . ?
C9 C14 C16 110.30(12) . . ?
C9 C14 C17 109.22(11) . . ?
C15 C14 C16 108.55(12) . . ?
C15 C14 C17 108.25(12) . . ?
C17 C14 C16 109.24(12) . . ?
C14 C16 K1 93.83(8) . . ?
N2 C18 K2 68.33(7) . . ?
N2 C18 C1 115.74(12) . . ?
N2 C18 C19 109.44(12) . . ?
C1 C18 K2 117.05(9) . . ?
C19 C18 K2 85.18(8) . . ?
C19 C18 C1 134.32(13) . . ?
C18 C19 K2 69.78(8) . . ?
C18 C19 C20 105.33(12) . . ?
C18 C19 C22 130.38(13) . . ?
C20 C19 K2 73.40(8) . . ?
C20 C19 C22 124.02(13) . . ?
C22 C19 K2 125.93(9) . . ?
C19 C20 K2 81.69(8) . . ?
C21 C20 K2 68.20(8) . . ?
C21 C20 C19 108.59(13) . . ?
N2 C21 K2 73.56(7) . . ?
N2 C21 C20 109.54(12) . . ?
N2 C21 C26 123.72(12) . . ?
C20 C21 K2 86.24(9) . . ?
C20 C21 C26 126.74(13) . . ?
C26 C21 K2 107.73(9) . . ?
C19 C22 C23 110.35(12) . . ?
C19 C22 C24 111.67(12) . . ?
C19 C22 C25 108.77(12) . . ?
C23 C22 C24 106.35(13) . . ?
C23 C22 C25 107.03(13) . . ?
C24 C22 C25 112.55(13) . . ?
C21 C26 C27 110.81(12) . . ?
C21 C26 C28 109.79(12) . . ?
C21 C26 C29 110.65(12) . . ?
C27 C26 C28 107.54(13) . . ?
C29 C26 C27 109.91(15) . . ?
C29 C26 C28 108.05(14) . . ?
N4 C30 C31 118.42(13) . . ?
N4 C30 C47 112.49(12) . . ?
C31 C30 C47 128.89(13) . . ?
C32 C31 C30 118.58(15) . . ?
C33 C32 C31 121.59(15) . . ?
C32 C33 C34 118.55(14) . . ?
N4 C34 C33 118.47(14) . . ?
N4 C34 C35 112.19(12) . . ?
C33 C34 C35 129.26(14) . . ?
N6 C35 K2 74.95(7) . . ?
N6 C35 C34 114.30(12) . . ?
N6 C35 C36 109.26(13) . . ?
C34 C35 K2 105.45(9) . . ?
C36 C35 K2 87.68(8) . . ?
C36 C35 C34 136.37(13) . . ?
C35 C36 K2 66.26(8) . . ?
C35 C36 C39 130.94(14) . . ?
C37 C36 K2 80.88(8) . . ?
C37 C36 C35 105.28(13) . . ?
C37 C36 C39 123.72(14) . . ?
C39 C36 K2 120.07(9) . . ?
C36 C37 K2 74.20(8) . . ?
C38 C37 K2 71.32(8) . . ?
C38 C37 C36 108.72(13) . . ?
N6 C38 K2 67.80(7) . . ?
N6 C38 C37 109.34(13) . . ?
N6 C38 C43 123.49(13) . . ?
C37 C38 K2 83.82(9) . . ?
C37 C38 C43 126.95(13) . . ?
C43 C38 K2 118.61(9) . . ?
C36 C39 C40 110.04(13) . . ?
C36 C39 C41 110.92(13) . . ?
C36 C39 C42 110.78(14) . . ?
C41 C39 C40 112.11(14) . . ?
C41 C39 C42 106.85(13) . . ?
C42 C39 C40 105.98(13) . . ?
C38 C43 C45 108.39(13) . . ?
C38 C43 C46 110.86(13) . . ?
C44 C43 C38 112.83(13) . . ?
C44 C43 C45 107.57(17) . . ?
C44 C43 C46 108.24(18) . . ?
C46 C43 C45 108.84(17) . . ?
N5 C47 K1 73.12(7) . . ?
N5 C47 C30 114.93(12) . . ?
N5 C47 C48 109.69(12) . . ?
C30 C47 K1 116.81(9) . . ?
C48 C47 K1 82.74(8) . . ?
C48 C47 C30 134.74(13) . . ?
C47 C48 K1 71.20(8) . . ?
C47 C48 C49 105.03(12) . . ?
C47 C48 C51 131.31(13) . . ?
C49 C48 K1 76.71(8) . . ?
C49 C48 C51 123.60(13) . . ?
C51 C48 K1 119.06(8) . . ?
C48 C49 K1 77.64(8) . . ?
C50 C49 K1 72.36(8) . . ?
C50 C49 C48 108.71(12) . . ?
N5 C50 K1 72.83(7) . . ?
N5 C50 C49 109.53(12) . . ?
N5 C50 C55 122.98(12) . . ?
C49 C50 K1 81.94(8) . . ?
C49 C50 C55 127.36(13) . . ?
C55 C50 K1 115.12(9) . . ?
C48 C51 C52 110.21(12) . . ?
C48 C51 C53 110.52(12) . . ?
C48 C51 C54 111.09(12) . . ?
C52 C51 C53 106.10(12) . . ?
C52 C51 C54 106.69(13) . . ?
C54 C51 C53 112.03(13) . . ?
C50 C55 C56 110.03(12) . . ?
C50 C55 C57 108.90(12) . . ?
C50 C55 C58 111.64(12) . . ?
C57 C55 C56 108.16(13) . . ?
C57 C55 C58 109.70(14) . . ?
C58 C55 C56 108.35(13) . . ?
C61 O1 C59 112.44(12) . . ?
O1 C59 C60 109.25(14) . . ?
O1 C61 C62 109.83(14) . . ?
C65 O2 C63 111.94(15) . . ?
O2 C63 C64 108.55(19) . . ?
O2 C65 C66 109.07(14) . . ?
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 3.6067(4) . ?
Fe1 S1 2.2630(4) . ?
Fe1 N1 2.0601(12) . ?
Fe1 N2 2.0797(12) . ?
Fe1 N3 2.0708(12) . ?
Fe2 K1 3.7342(4) . ?
Fe2 S1 2.2824(4) . ?
Fe2 N4 2.0551(12) . ?
Fe2 N5 2.0860(12) . ?
Fe2 N6 2.0612(12) . ?
K1 S1 3.2472(5) . ?
K1 N3 2.9010(12) . ?
K1 N5 2.9599(12) . ?
K1 C6 3.0923(14) . ?
K1 C7 3.4374(14) . ?
K1 C8 3.4206(14) . ?
K1 C9 3.1224(14) . ?
K1 C13 3.4195(16) 2_566 ?
K1 C47 3.0451(14) . ?
K1 C48 3.1908(14) . ?
K1 C49 3.1790(14) . ?
K1 C50 3.0597(14) . ?
K2 S1 3.3129(5) . ?
K2 N2 2.9176(12) . ?
K2 N6 2.9167(12) . ?
K2 C18 3.1278(14) . ?
K2 C19 3.3214(15) . ?
K2 C20 3.2168(15) . ?
K2 C21 2.9932(14) . ?
K2 C35 2.9467(14) . ?
K2 C36 3.2163(14) . ?
K2 C37 3.3003(15) . ?
K2 C38 3.1448(14) . ?
N1 C1 1.3527(17) . ?
N1 C5 1.3517(18) . ?
N2 C18 1.4061(17) . ?
N2 C21 1.3674(18) . ?
N3 C6 1.4046(17) . ?
N3 C9 1.3609(17) . ?
N4 C30 1.3519(18) . ?
N4 C34 1.3526(18) . ?
N5 C47 1.4042(17) . ?
N5 C50 1.3664(17) . ?
N6 C35 1.4051(18) . ?
N6 C38 1.3613(18) . ?
C1 C2 1.398(2) . ?
C1 C18 1.469(2) . ?
C2 C3 1.387(2) . ?
C3 C4 1.383(2) . ?
C4 C5 1.399(2) . ?
C5 C6 1.4710(19) . ?
C6 C7 1.4125(19) . ?
C7 C8 1.4136(19) . ?
C7 C10 1.5299(19) . ?
C8 C9 1.3923(19) . ?
C9 C14 1.5206(19) . ?
C10 C11 1.543(2) . ?
C10 C12 1.537(2) . ?
C10 C13 1.537(2) . ?
C14 C15 1.531(2) . ?
C14 C16 1.536(2) . ?
C14 C17 1.5336(19) . ?
C18 C19 1.4109(19) . ?
C19 C20 1.414(2) . ?
C19 C22 1.5245(19) . ?
C20 C21 1.391(2) . ?
C21 C26 1.5220(19) . ?
C22 C23 1.537(2) . ?
C22 C24 1.541(2) . ?
C22 C25 1.542(2) . ?
C26 C27 1.532(2) . ?
C26 C28 1.533(2) . ?
C26 C29 1.528(2) . ?
C30 C31 1.400(2) . ?
C30 C47 1.4715(19) . ?
C31 C32 1.387(2) . ?
C32 C33 1.383(2) . ?
C33 C34 1.400(2) . ?
C34 C35 1.469(2) . ?
C35 C36 1.414(2) . ?
C36 C37 1.408(2) . ?
C36 C39 1.531(2) . ?
C37 C38 1.395(2) . ?
C38 C43 1.516(2) . ?
C39 C40 1.540(2) . ?
C39 C41 1.532(2) . ?
C39 C42 1.540(2) . ?
C43 C44 1.515(2) . ?
C43 C45 1.528(2) . ?
C43 C46 1.517(2) . ?
C47 C48 1.4129(19) . ?
C48 C49 1.414(2) . ?
C48 C51 1.5239(19) . ?
C49 C50 1.3921(19) . ?
C50 C55 1.5196(19) . ?
C51 C52 1.536(2) . ?
C51 C53 1.537(2) . ?
C51 C54 1.537(2) . ?
C55 C56 1.536(2) . ?
C55 C57 1.529(2) . ?
C55 C58 1.531(2) . ?
O1 C59 1.414(2) . ?
O1 C61 1.4140(19) . ?
C59 C60 1.499(2) . ?
C61 C62 1.494(2) . ?
O2 C63 1.419(2) . ?
O2 C65 1.417(2) . ?
C63 C64 1.500(3) . ?
C65 C66 1.501(3) . ?
