#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:37:39 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569238.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_1569238
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 Se, 2(C4 H10 O)'
_chemical_formula_sum            'C66 H102 Fe2 K2 N6 O2 Se'
_chemical_formula_weight         1280.39
_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             2021-02-27
_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                104.5730(10)
_cell_angle_beta                 102.7920(10)
_cell_angle_gamma                92.5040(10)
_cell_formula_units_Z            2
_cell_length_a                   14.13070(10)
_cell_length_b                   15.18640(10)
_cell_length_c                   16.75930(10)
_cell_measurement_reflns_used    67760
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.08
_cell_volume                     3375.48(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2019)'
_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 0.997
_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    -41.00  60.00   0.50   15.00    --  -14.00  19.00  60.00  202
  2  ω     -2.00  83.00   0.50   15.00    --   14.70  37.00 150.00  170
  3  ω     -9.00  17.00   0.50   15.00    --   14.70  80.00 102.41   52
  4  ω     -5.00  35.00   0.50   15.00    --   14.70  57.00 150.00   80
  5  ω    -42.00  25.00   0.50   15.00    --  -14.00  77.00 150.00  134
  6  ω    -54.00  -1.00   0.50   15.00    --   14.70 -19.00   0.00  106
  7  ω    -23.00  15.00   0.50   15.00    --  -14.00 -79.00 -13.84   76
  8  ω    -12.00  22.00   0.50   15.00    --   14.70 -78.00 -34.33   68
  9  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 -60.01   74
 10  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00-138.99   74
 11  ω      4.00  29.00   0.50   15.00    --   14.70 -78.00-144.56   50
 12  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00-157.89   74
 13  ω    -23.00  15.00   0.50   15.00    --  -14.00 -79.00 -93.52   76
 14  ω    -23.00  15.00   0.50   15.00    --  -14.00 -79.00-119.32   76
 15  ω    -23.00  15.00   0.50   15.00    --  -14.00 -79.00 -39.33   76
 16  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00  18.21   74
 17  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 100.71   74
 18  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 119.83   74
 19  ω    -23.00  15.00   0.50   15.00    --  -14.00 -79.00  61.33   76
 20  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00  74.47   74
 21  ω    -23.00  15.00   0.50   15.00    --  -14.00 -79.00 117.00   76
 22  ω    -23.00  15.00   0.50   15.00    --  -14.00 -79.00 161.85   76
 23  ω    -21.00  24.00   0.50   15.00    --   14.70 -80.00 148.60   90
 24  ω    -22.00  44.00   0.50   15.00    --   14.70 -80.00  50.17  132
 25  ω    -23.00  15.00   0.50   15.00    --  -14.00 -79.00  33.22   76
 26  ω    -22.00  44.00   0.50   15.00    --   14.70 -80.00 -15.77  132
 27  ω     18.00  94.00   0.50   15.00    --   14.70   7.00-143.00  152
 28  ω     -8.00  57.00   0.50   15.00    --   14.70  57.00 -90.00  130
 29  ω    -13.00  25.00   0.50   15.00    --   14.70  77.00 -30.00   76
 30  ω    -14.00  22.00   0.50   15.00    --   14.70  80.00 -97.55   72
 31  ω    -31.00  54.00   0.50   15.00    --  -14.00  37.00-150.00  170
 32  ω    -37.00  54.00   0.50   15.00    --  -14.00  57.00-150.00  182
 33  ω    -34.00  -2.00   0.50   15.00    --   14.70   7.00-143.00   64
 34  ω    -49.00  65.00   0.50   15.00    --  -14.00   7.00-143.00  228
 35  ω    -24.00  10.00   0.50   15.00    --   14.70 -78.00 105.48   68
 36  ω    -51.00 -20.00   0.50   15.00    --   14.70 -19.00  30.00   62
 37  ω    -59.00   9.00   0.50   15.00    --  -14.00 -57.00 -30.00  136
 38  ω    -57.00   5.00   0.50   15.00    --   14.70 -19.00 -90.00  124
 39  ω    -59.00   9.00   0.50   15.00    --  -14.00 -57.00-120.00  136
 40  ω    -59.00   5.00   0.50   15.00    --   14.70 -19.00-150.00  128
 41  ω    -42.00  25.00   0.50   15.00    --  -14.00  77.00 -90.00  134
 42  ω    -64.00   7.00   0.50   15.00    --   14.70  -7.00  41.00  142
 43  ω    -93.00   7.00   0.50   15.00    --  -14.00  -7.00  41.00  200
;
_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      0.0488433000
_diffrn_orient_matrix_UB_12      -0.0034778000
_diffrn_orient_matrix_UB_13      -0.0036434000
_diffrn_orient_matrix_UB_21      -0.0037118000
_diffrn_orient_matrix_UB_22      -0.0457454000
_diffrn_orient_matrix_UB_23      0.0029559000
_diffrn_orient_matrix_UB_31      -0.0167258000
_diffrn_orient_matrix_UB_32      -0.0158213000
_diffrn_orient_matrix_UB_33      -0.0448053000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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            128234
_diffrn_reflns_point_group_measured_fraction_full 0.997
_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         1.927
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         15398
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+1.8517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                13082
_reflns_number_total             15398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01094e2.cif
_cod_data_source_block           9704_2-Se
_cod_depositor_comments
'Adding full bibliography for 1569232--1569239.cif.'
_cod_original_cell_volume        3375.48(4)
_cod_database_code               1569238
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.727
_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 1.448
_oxdiff_exptl_absorpt_empirical_full_min 0.575
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 0.81828(2) 0.14957(2) 0.81142(2) 0.01280(6) Uani 1 1 d . . . . .
Fe2 Fe 0.80329(2) 0.40701(2) 0.75147(2) 0.01276(6) Uani 1 1 d . . . . .
Se1 Se 0.87980(2) 0.30494(2) 0.82973(2) 0.01392(4) Uani 1 1 d . . . . .
K1 K 0.90058(3) 0.19762(3) 0.63355(2) 0.01845(8) Uani 1 1 d . . . . .
K2 K 0.66861(3) 0.33482(3) 0.89167(3) 0.02106(9) Uani 1 1 d . . . . .
N1 N 0.69949(10) 0.06957(10) 0.72555(9) 0.0140(3) Uani 1 1 d . . . . .
N2 N 0.88077(10) 0.06221(9) 0.72595(9) 0.0132(3) Uani 1 1 d . . . . .
N3 N 0.71980(10) 0.14657(10) 0.88602(9) 0.0147(3) Uani 1 1 d . . . . .
N4 N 0.67121(10) 0.37404(10) 0.66440(9) 0.0148(3) Uani 1 1 d . . . . .
N5 N 0.84411(10) 0.38519(9) 0.63671(8) 0.0140(3) Uani 1 1 d . . . . .
N6 N 0.71124(10) 0.48169(10) 0.81485(9) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.71171(12) 0.01801(11) 0.65076(10) 0.0145(3) Uani 1 1 d . . . . .
C2 C 0.62907(13) -0.02603(13) 0.58768(11) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.634881 -0.059701 0.533255 0.025 Uiso 1 1 calc R . . . .
C3 C 0.53870(13) -0.01936(14) 0.60648(12) 0.0254(4) Uani 1 1 d . . . . .
H3 H 0.481845 -0.047383 0.563669 0.031 Uiso 1 1 calc R . . . .
C4 C 0.52919(13) 0.02726(14) 0.68631(11) 0.0225(4) Uani 1 1 d . . . . .
H4 H 0.467013 0.028710 0.699209 0.027 Uiso 1 1 calc R . . . .
C5 C 0.61298(12) 0.07216(12) 0.74757(11) 0.0156(3) Uani 1 1 d . . . . .
C6 C 0.62358(12) 0.11954(12) 0.83752(11) 0.0154(3) Uani 1 1 d . . . . .
C7 C 0.55861(12) 0.13580(12) 0.89145(11) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.61813(13) 0.17269(12) 0.97374(11) 0.0189(4) Uani 1 1 d . . . . .
H8 H 0.595592 0.181516 1.027462 0.023 Uiso 1 1 calc R . . . .
C9 C 0.71520(12) 0.17718(12) 0.96895(11) 0.0159(3) Uani 1 1 d . . . . .
C10 C 0.44865(13) 0.11106(13) 0.87205(11) 0.0202(4) Uani 1 1 d . . . . .
C11 C 0.39345(13) 0.15240(14) 0.80243(13) 0.0257(4) Uani 1 1 d . . . . .
H11a H 0.387579 0.217027 0.827307 0.038 Uiso 1 1 calc GR . . . .
H11b H 0.328208 0.119252 0.777681 0.038 Uiso 1 1 calc GR . . . .
H11c H 0.429432 0.147231 0.758023 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.42757(14) 0.00602(13) 0.84892(13) 0.0261(4) Uani 1 1 d . . . . .
H12a H 0.456312 -0.021704 0.801611 0.039 Uiso 1 1 calc GR . . . .
H12b H 0.356876 -0.011019 0.832221 0.039 Uiso 1 1 calc GR . . . .
H12c H 0.456138 -0.015959 0.898244 0.039 Uiso 1 1 calc GR . . . .
C13 C 0.41005(15) 0.15001(17) 0.95112(13) 0.0341(5) Uani 1 1 d . . . . .
H13a H 0.439888 0.122517 0.996374 0.051 Uiso 1 1 calc GR . . . .
H13b H 0.339005 0.135868 0.937041 0.051 Uiso 1 1 calc GR . . . .
H13c H 0.426619 0.216494 0.970410 0.051 Uiso 1 1 calc GR . . . .
C14 C 0.80418(13) 0.21025(13) 1.04318(11) 0.0198(4) Uani 1 1 d . . . . .
C15 C 0.88873(17) 0.15456(19) 1.02922(14) 0.0506(7) Uani 1 1 d . . . . .
H15a H 0.868873 0.089919 1.022350 0.076 Uiso 1 1 calc GR . . . .
H15b H 0.944453 0.176454 1.078332 0.076 Uiso 1 1 calc GR . . . .
H15c H 0.907381 0.161397 0.977981 0.076 Uiso 1 1 calc GR . . . .
C16 C 0.77815(17) 0.20229(18) 1.12532(13) 0.0389(6) Uani 1 1 d . . . . .
H16a H 0.725773 0.240464 1.136078 0.058 Uiso 1 1 calc GR . . . .
H16b H 0.835768 0.222925 1.172839 0.058 Uiso 1 1 calc GR . . . .
H16c H 0.756260 0.138375 1.119553 0.058 Uiso 1 1 calc GR . . . .
C17 C 0.83683(16) 0.31096(15) 1.05556(13) 0.0340(5) Uani 1 1 d . . . . .
H17a H 0.854121 0.318754 1.004079 0.051 Uiso 1 1 calc GR . . . .
H17b H 0.893770 0.331038 1.103799 0.051 Uiso 1 1 calc GR . . . .
H17c H 0.783548 0.347733 1.066754 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.81508(12) 0.01368(11) 0.64991(10) 0.0134(3) Uani 1 1 d . . . . .
C19 C 0.86724(12) -0.03660(11) 0.59411(10) 0.0148(3) Uani 1 1 d . . . . .
C20 C 0.96625(12) -0.01592(12) 0.63824(11) 0.0167(3) Uani 1 1 d . . . . .
H20 H 1.022304 -0.043676 0.617733 0.020 Uiso 1 1 calc R . . . .
C21 C 0.97222(12) 0.04296(11) 0.71821(11) 0.0143(3) Uani 1 1 d . . . . .
C22 C 0.83210(13) -0.10818(12) 0.50822(11) 0.0170(4) Uani 1 1 d . . . . .
C23 C 0.91973(14) -0.14580(13) 0.47567(12) 0.0238(4) Uani 1 1 d . . . . .
H23a H 0.960926 -0.095476 0.469551 0.036 Uiso 1 1 calc GR . . . .
H23b H 0.896329 -0.190871 0.420446 0.036 Uiso 1 1 calc GR . . . .
H23c H 0.957828 -0.175037 0.516261 0.036 Uiso 1 1 calc GR . . . .
C24 C 0.77243(15) -0.19041(13) 0.51848(12) 0.0246(4) Uani 1 1 d . . . . .
H24a H 0.814590 -0.220554 0.555884 0.037 Uiso 1 1 calc GR . . . .
H24b H 0.746543 -0.233952 0.462743 0.037 Uiso 1 1 calc GR . . . .
H24c H 0.718257 -0.168941 0.543330 0.037 Uiso 1 1 calc GR . . . .
C25 C 0.77416(14) -0.06709(13) 0.43998(11) 0.0223(4) Uani 1 1 d . . . . .
H25a H 0.721918 -0.035386 0.460887 0.033 Uiso 1 1 calc GR . . . .
H25b H 0.745700 -0.116121 0.388345 0.033 Uiso 1 1 calc GR . . . .
H25c H 0.817888 -0.023537 0.427133 0.033 Uiso 1 1 calc GR . . . .
C26 C 1.06377(12) 0.08008(12) 0.78842(11) 0.0164(3) Uani 1 1 d . . . . .
C27 C 1.13838(13) 0.00984(13) 0.78165(13) 0.0249(4) Uani 1 1 d . . . . .
H27a H 1.108931 -0.049167 0.783166 0.037 Uiso 1 1 calc GR . . . .
H27b H 1.195730 0.031015 0.829359 0.037 Uiso 1 1 calc GR . . . .
H27c H 1.158149 0.002791 0.728092 0.037 Uiso 1 1 calc GR . . . .
C28 C 1.04210(13) 0.09672(13) 0.87603(11) 0.0221(4) Uani 1 1 d . . . . .
H28a H 1.000345 0.146492 0.884052 0.033 Uiso 1 1 calc GR . . . .
H28b H 1.103427 0.113502 0.919874 0.033 Uiso 1 1 calc GR . . . .
H28c H 1.008613 0.040851 0.880375 0.033 Uiso 1 1 calc GR . . . .
C29 C 1.10823(13) 0.17036(12) 0.77956(12) 0.0214(4) Uani 1 1 d . . . . .
H29a H 1.061794 0.216236 0.785728 0.032 Uiso 1 1 calc GR . . . .
H29b H 1.122531 0.160196 0.723529 0.032 Uiso 1 1 calc GR . . . .
H29c H 1.168693 0.192173 0.823789 0.032 Uiso 1 1 calc GR . . . .
C30 C 0.58928(13) 0.39630(12) 0.69087(11) 0.0182(4) Uani 1 1 d . . . . .
C31 C 0.49877(14) 0.36506(15) 0.63347(12) 0.0269(4) Uani 1 1 d . . . . .
H31 H 0.439848 0.376336 0.650866 0.032 Uiso 1 1 calc R . . . .
C32 C 0.49668(14) 0.31750(16) 0.55098(13) 0.0331(5) Uani 1 1 d . . . . .
H32 H 0.435590 0.294920 0.511908 0.040 Uiso 1 1 calc R . . . .
C33 C 0.58202(14) 0.30211(15) 0.52419(12) 0.0278(4) Uani 1 1 d . . . . .
H33 H 0.579713 0.271385 0.466811 0.033 Uiso 1 1 calc R . . . .
C34 C 0.67148(13) 0.33258(12) 0.58304(11) 0.0173(4) Uani 1 1 d . . . . .
C35 C 0.77043(12) 0.33289(11) 0.56821(10) 0.0147(3) Uani 1 1 d . . . . .
C36 C 0.80903(12) 0.30222(11) 0.49654(10) 0.0150(3) Uani 1 1 d . . . . .
C37 C 0.90811(13) 0.33842(11) 0.52320(11) 0.0160(3) Uani 1 1 d . . . . .
H37 H 0.953047 0.338501 0.484751 0.019 Uiso 1 1 calc R . . . .
C38 C 0.92703(12) 0.38924(11) 0.60798(10) 0.0144(3) Uani 1 1 d . . . . .
C39 C 0.76088(13) 0.24621(12) 0.40616(10) 0.0183(4) Uani 1 1 d . . . . .
C40 C 0.69392(14) 0.30323(13) 0.35903(11) 0.0238(4) Uani 1 1 d . . . . .
H40a H 0.645155 0.325105 0.390714 0.036 Uiso 1 1 calc GR . . . .
H40b H 0.660900 0.265313 0.302188 0.036 Uiso 1 1 calc GR . . . .
H40c H 0.732928 0.355682 0.354085 0.036 Uiso 1 1 calc GR . . . .
C41 C 0.70642(17) 0.15633(13) 0.40597(13) 0.0327(5) Uani 1 1 d . . . . .
H41a H 0.753683 0.116212 0.425227 0.049 Uiso 1 1 calc GR . . . .
H41b H 0.668362 0.125935 0.348286 0.049 Uiso 1 1 calc GR . . . .
H41c H 0.662484 0.169508 0.444276 0.049 Uiso 1 1 calc GR . . . .
C42 C 0.83866(15) 0.21976(15) 0.35590(12) 0.0297(5) Uani 1 1 d . . . . .
H42a H 0.873054 0.275263 0.351743 0.045 Uiso 1 1 calc GR . . . .
H42b H 0.807207 0.181579 0.298762 0.045 Uiso 1 1 calc GR . . . .
H42c H 0.885369 0.185543 0.385130 0.045 Uiso 1 1 calc GR . . . .
C43 C 1.02117(12) 0.44686(12) 0.66095(11) 0.0176(4) Uani 1 1 d . . . . .
C44 C 0.99941(16) 0.54474(14) 0.69417(15) 0.0353(5) Uani 1 1 d . . . . .
H44a H 0.969561 0.568420 0.646269 0.053 Uiso 1 1 calc GR . . . .
H44b H 1.060268 0.582871 0.726449 0.053 Uiso 1 1 calc GR . . . .
H44c H 0.954378 0.545981 0.731200 0.053 Uiso 1 1 calc GR . . . .
C45 C 1.09402(15) 0.44806(15) 0.60532(13) 0.0301(5) Uani 1 1 d . . . . .
H45a H 1.108699 0.385508 0.582622 0.045 Uiso 1 1 calc GR . . . .
H45b H 1.154294 0.485912 0.639611 0.045 Uiso 1 1 calc GR . . . .
H45c H 1.065520 0.473517 0.558251 0.045 Uiso 1 1 calc GR . . . .
C46 C 1.06881(15) 0.40928(17) 0.73450(14) 0.0369(5) Uani 1 1 d . . . . .
H46a H 1.022735 0.405821 0.769824 0.055 Uiso 1 1 calc GR . . . .
H46b H 1.127329 0.449811 0.768840 0.055 Uiso 1 1 calc GR . . . .
H46c H 1.087029 0.348007 0.712180 0.055 Uiso 1 1 calc GR . . . .
C47 C 0.61126(12) 0.45562(12) 0.77797(11) 0.0161(3) Uani 1 1 d . . . . .
C48 C 0.55673(13) 0.49925(12) 0.83511(11) 0.0187(4) Uani 1 1 d . . . . .
C49 C 0.62664(13) 0.55137(12) 0.90717(12) 0.0207(4) Uani 1 1 d . . . . .
H49 H 0.611760 0.594431 0.957659 0.025 Uiso 1 1 calc R . . . .
C50 C 0.71953(13) 0.54069(12) 0.89288(11) 0.0171(4) Uani 1 1 d . . . . .
C51 C 0.44644(13) 0.49930(14) 0.82558(12) 0.0233(4) Uani 1 1 d . . . . .
C52 C 0.42410(15) 0.55909(16) 0.90682(14) 0.0336(5) Uani 1 1 d . . . . .
H52a H 0.452077 0.535202 0.955071 0.050 Uiso 1 1 calc GR . . . .
H52b H 0.353279 0.557976 0.899647 0.050 Uiso 1 1 calc GR . . . .
H52c H 0.452713 0.622133 0.917441 0.050 Uiso 1 1 calc GR . . . .
C53 C 0.39819(14) 0.40262(15) 0.81186(14) 0.0304(5) Uani 1 1 d . . . . .
H53a H 0.415223 0.360981 0.763330 0.046 Uiso 1 1 calc GR . . . .
H53b H 0.327181 0.403254 0.800555 0.046 Uiso 1 1 calc GR . . . .
H53c H 0.421297 0.381775 0.862906 0.046 Uiso 1 1 calc GR . . . .
C54 C 0.40145(15) 0.54189(16) 0.75378(14) 0.0342(5) Uani 1 1 d . . . . .
H54a H 0.429509 0.605636 0.767740 0.051 Uiso 1 1 calc GR . . . .
H54b H 0.330664 0.539792 0.747191 0.051 Uiso 1 1 calc GR . . . .
H54c H 0.415488 0.507422 0.700593 0.051 Uiso 1 1 calc GR . . . .
C55 C 0.81578(13) 0.58764(12) 0.95117(11) 0.0207(4) Uani 1 1 d . U . . .
C56 C 0.8375(8) 0.5622(5) 1.0337(5) 0.057(2) Uani 0.55 1 d . U P A 1
H56a H 0.900314 0.594222 1.069139 0.085 Uiso 0.55 1 calc R . P A 1
H56b H 0.785890 0.579782 1.063387 0.085 Uiso 0.55 1 calc R . P A 1
H56c H 0.840441 0.495993 1.022649 0.085 Uiso 0.55 1 calc R . P A 1
C57 C 0.8108(7) 0.6932(5) 0.9712(6) 0.0447(18) Uani 0.55 1 d . U P A 1
H57a H 0.796703 0.711424 0.918048 0.067 Uiso 0.55 1 calc R . P A 1
H57b H 0.759146 0.709632 1.001029 0.067 Uiso 0.55 1 calc R . P A 1
H57c H 0.873590 0.724852 1.007155 0.067 Uiso 0.55 1 calc R . P A 1
C58 C 0.9005(10) 0.5719(10) 0.9072(10) 0.042(3) Uani 0.55 1 d . U P A 1
H58a H 0.884168 0.589100 0.853625 0.064 Uiso 0.55 1 calc R . P A 1
H58b H 0.959706 0.609410 0.944305 0.064 Uiso 0.55 1 calc R . P A 1
H58c H 0.911679 0.507166 0.895767 0.064 Uiso 0.55 1 calc R . P A 1
C56' C 0.8491(9) 0.5296(6) 1.0151(6) 0.0326(17) Uani 0.45 1 d . U P A 2
H56a' H 0.798934 0.525136 1.046374 0.049 Uiso 0.45 1 calc R . P A 2
H56b' H 0.858739 0.468098 0.983873 0.049 Uiso 0.45 1 calc R . P A 2
H56c' H 0.910514 0.558990 1.055087 0.049 Uiso 0.45 1 calc R . P A 2
C57' C 0.8001(9) 0.6802(6) 1.0008(7) 0.049(2) Uani 0.45 1 d . U P A 2
H57a' H 0.747909 0.674106 1.029618 0.074 Uiso 0.45 1 calc R . P A 2
H57b' H 0.860507 0.708205 1.043059 0.074 Uiso 0.45 1 calc R . P A 2
H57c' H 0.781644 0.718797 0.962192 0.074 Uiso 0.45 1 calc R . P A 2
C58' C 0.8937(13) 0.5920(12) 0.9061(11) 0.041(3) Uani 0.45 1 d . U P A 2
H58a' H 0.901529 0.530061 0.874490 0.062 Uiso 0.45 1 calc R . P A 2
H58b' H 0.876298 0.629646 0.866436 0.062 Uiso 0.45 1 calc R . P A 2
H58c' H 0.955161 0.619055 0.947303 0.062 Uiso 0.45 1 calc R . P A 2
O1 O 0.82307(10) 0.84138(9) 0.83090(8) 0.0254(3) Uani 1 1 d . . . . .
C59 C 0.72644(16) 0.91989(15) 0.92031(13) 0.0326(5) Uani 1 1 d . . . . .
H59a H 0.673003 0.870936 0.892646 0.049 Uiso 1 1 calc GR . . . .
H59b H 0.699449 0.978136 0.937434 0.049 Uiso 1 1 calc GR . . . .
H59c H 0.766517 0.906249 0.970582 0.049 Uiso 1 1 calc GR . . . .
C60 C 0.78808(18) 0.92656(14) 0.85961(15) 0.0364(5) Uani 1 1 d . . . . .
H60a H 0.748959 0.944501 0.810565 0.044 Uiso 1 1 calc R . . . .
H60b H 0.843823 0.974089 0.888169 0.044 Uiso 1 1 calc R . . . .
C61 C 0.87902(18) 0.84304(15) 0.77095(14) 0.0353(5) Uani 1 1 d . . . . .
H61a H 0.938125 0.887027 0.797873 0.042 Uiso 1 1 calc R . . . .
H61b H 0.840322 0.863204 0.723091 0.042 Uiso 1 1 calc R . . . .
C62 C 0.90790(16) 0.74970(14) 0.73861(13) 0.0316(5) Uani 1 1 d . . . . .
H62a H 0.946170 0.750955 0.696688 0.047 Uiso 1 1 calc GR . . . .
H62b H 0.849205 0.706403 0.711917 0.047 Uiso 1 1 calc GR . . . .
H62c H 0.947277 0.730504 0.785999 0.047 Uiso 1 1 calc GR . . . .
O2 O 0.33727(10) 0.34289(10) 0.38132(9) 0.0304(3) Uani 1 1 d . . . . .
C63 C 0.25748(17) 0.44267(15) 0.47221(14) 0.0366(5) Uani 1 1 d . . . . .
H63a H 0.198487 0.399162 0.450557 0.055 Uiso 1 1 calc GR . . . .
H63b H 0.239097 0.505096 0.487337 0.055 Uiso 1 1 calc GR . . . .
H63c H 0.298032 0.429678 0.522618 0.055 Uiso 1 1 calc GR . . . .
C64 C 0.31384(17) 0.43358(15) 0.40504(15) 0.0370(5) Uani 1 1 d . . . . .
H64a H 0.274295 0.449361 0.354935 0.044 Uiso 1 1 calc R . . . .
H64b H 0.374405 0.476257 0.427105 0.044 Uiso 1 1 calc R . . . .
C65 C 0.3930(2) 0.3299(2) 0.31934(17) 0.0567(8) Uani 1 1 d . . . . .
H65a H 0.455255 0.370158 0.342066 0.068 Uiso 1 1 calc R . . . .
H65b H 0.356568 0.345869 0.268125 0.068 Uiso 1 1 calc R . . . .
C66 C 0.41298(19) 0.2319(2) 0.29671(17) 0.0627(9) Uani 1 1 d . . . . .
H66a H 0.448463 0.221537 0.251680 0.094 Uiso 1 1 calc GR . . . .
H66b H 0.351102 0.192392 0.276732 0.094 Uiso 1 1 calc GR . . . .
H66c H 0.452475 0.217648 0.346901 0.094 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'
Se Se -0.0929 2.2259 '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
N1 Fe1 Se1 130.53(4) . . ?
N1 Fe1 N2 76.84(5) . . ?
N1 Fe1 N3 77.80(5) . . ?
N2 Fe1 Se1 109.68(4) . . ?
N3 Fe1 Se1 109.66(4) . . ?
N3 Fe1 N2 140.66(6) . . ?
Se1 Fe2 K1 61.098(8) . . ?
N4 Fe2 Se1 124.00(4) . . ?
N4 Fe2 K1 90.80(4) . . ?
N4 Fe2 N5 77.70(5) . . ?
N4 Fe2 N6 77.10(6) . . ?
N5 Fe2 Se1 109.51(4) . . ?
N5 Fe2 K1 51.69(4) . . ?
N6 Fe2 Se1 110.59(4) . . ?
N6 Fe2 K1 157.87(4) . . ?
N6 Fe2 N5 139.72(6) . . ?
Fe1 Se1 Fe2 125.355(10) . . ?
Fe1 Se1 K1 76.556(9) . . ?
Fe1 Se1 K2 78.899(10) . . ?
Fe2 Se1 K1 79.978(9) . . ?
Fe2 Se1 K2 76.418(9) . . ?
K1 Se1 K2 125.968(11) . . ?
Se1 K1 Fe2 38.924(6) . . ?
Se1 K1 C19 111.96(3) . . ?
Se1 K1 C20 107.29(3) . . ?
N2 K1 Fe2 104.75(3) . . ?
N2 K1 Se1 70.99(3) . . ?
N2 K1 N5 137.53(4) . . ?
N2 K1 C18 26.84(4) . . ?
N2 K1 C19 41.42(4) . . ?
N2 K1 C20 40.58(4) . . ?
N2 K1 C21 25.77(4) . . ?
N2 K1 C35 135.53(4) . . ?
N2 K1 C36 150.44(4) . . ?
N2 K1 C37 175.89(4) . . ?
N2 K1 C38 156.87(4) . . ?
N5 K1 Fe2 33.19(3) . . ?
N5 K1 Se1 70.50(3) . . ?
N5 K1 C18 139.54(4) . . ?
N5 K1 C19 156.98(4) . . ?
N5 K1 C20 177.78(4) . . ?
N5 K1 C21 153.79(4) . . ?
N5 K1 C35 26.83(4) . . ?
N5 K1 C36 43.61(4) . . ?
N5 K1 C37 42.83(4) . . ?
N5 K1 C38 26.07(4) . . ?
C18 K1 Fe2 114.72(3) . . ?
C18 K1 Se1 90.83(3) . . ?
C18 K1 C19 24.23(4) . . ?
C18 K1 C20 39.82(4) . . ?
C18 K1 C21 41.97(4) . . ?
C18 K1 C36 126.27(4) . . ?
C18 K1 C37 149.21(5) . . ?
C19 K1 Fe2 138.89(3) . . ?
C20 K1 Fe2 144.71(3) . . ?
C20 K1 C19 23.70(4) . . ?
C21 K1 Fe2 122.20(3) . . ?
C21 K1 Se1 83.71(3) . . ?
C21 K1 C19 40.25(4) . . ?
C21 K1 C20 24.00(4) . . ?
C21 K1 C36 162.16(4) . . ?
C21 K1 C37 156.35(5) . . ?
C35 K1 Fe2 49.01(3) . . ?
C35 K1 Se1 87.43(3) . . ?
C35 K1 C18 122.04(5) . . ?
C35 K1 C19 131.51(4) . . ?
C35 K1 C20 154.59(4) . . ?
C35 K1 C21 161.27(5) . . ?
C35 K1 C36 25.97(4) . . ?
C35 K1 C37 42.13(4) . . ?
C35 K1 C38 42.67(4) . . ?
C36 K1 Fe2 73.24(3) . . ?
C36 K1 Se1 112.16(3) . . ?
C36 K1 C19 122.59(4) . . ?
C36 K1 C20 138.55(4) . . ?
C37 K1 Fe2 75.93(3) . . ?
C37 K1 Se1 110.94(3) . . ?
C37 K1 C19 135.98(4) . . ?
C37 K1 C20 139.18(4) . . ?
C37 K1 C36 25.65(4) . . ?
C38 K1 Fe2 55.23(3) . . ?
C38 K1 Se1 86.09(3) . . ?
C38 K1 C18 164.46(5) . . ?
C38 K1 C19 161.70(4) . . ?
C38 K1 C20 154.94(4) . . ?
C38 K1 C21 151.93(5) . . ?
C38 K1 C36 42.72(4) . . ?
C38 K1 C37 25.79(4) . . ?
N3 K2 Se1 70.09(3) . . ?
N3 K2 C6 26.26(4) . . ?
N3 K2 C7 42.31(4) . . ?
N3 K2 C8 42.36(4) . . ?
N3 K2 C9 26.36(4) . . ?
N3 K2 C47 140.94(5) . . ?
N3 K2 C48 159.11(5) . . ?
N3 K2 C49 175.95(4) . . ?
N3 K2 C50 152.39(4) . . ?
N6 K2 Se1 70.84(3) . . ?
N6 K2 N3 137.86(4) . . ?
N6 K2 C6 138.51(4) . . ?
N6 K2 C7 154.44(4) . . ?
N6 K2 C8 179.01(4) . . ?
N6 K2 C9 155.35(4) . . ?
N6 K2 C47 27.46(4) . . ?
N6 K2 C48 43.32(4) . . ?
N6 K2 C49 41.47(4) . . ?
N6 K2 C50 25.43(4) . . ?
C6 K2 Se1 87.66(3) . . ?
C6 K2 C7 24.93(4) . . ?
C6 K2 C8 41.04(4) . . ?
C6 K2 C48 134.00(5) . . ?
C6 K2 C49 157.77(5) . . ?
C6 K2 C50 163.92(5) . . ?
C7 K2 Se1 111.00(3) . . ?
C8 K2 Se1 109.73(3) . . ?
C8 K2 C7 24.67(4) . . ?
C8 K2 C48 136.00(5) . . ?
C8 K2 C49 138.41(5) . . ?
C9 K2 Se1 85.24(3) . . ?
C9 K2 C6 42.13(4) . . ?
C9 K2 C7 41.53(4) . . ?
C9 K2 C8 25.41(4) . . ?
C9 K2 C48 161.00(5) . . ?
C9 K2 C49 151.82(5) . . ?
C9 K2 C50 148.85(5) . . ?
C47 K2 Se1 91.10(3) . . ?
C47 K2 C6 125.02(5) . . ?
C47 K2 C7 129.86(5) . . ?
C47 K2 C8 151.56(5) . . ?
C47 K2 C9 166.67(5) . . ?
C47 K2 C48 25.86(4) . . ?
C47 K2 C49 41.25(5) . . ?
C47 K2 C50 42.46(5) . . ?
C48 K2 Se1 113.76(3) . . ?
C48 K2 C7 124.80(5) . . ?
C48 K2 C49 24.74(5) . . ?
C49 K2 Se1 107.56(3) . . ?
C49 K2 C7 140.73(4) . . ?
C50 K2 Se1 83.12(3) . . ?
C50 K2 C7 165.29(4) . . ?
C50 K2 C8 155.04(5) . . ?
C50 K2 C48 41.67(4) . . ?
C50 K2 C49 24.66(4) . . ?
C1 N1 Fe1 118.77(11) . . ?
C1 N1 C5 123.72(14) . . ?
C5 N1 Fe1 117.51(11) . . ?
Fe1 N2 K1 92.76(5) . . ?
C18 N2 Fe1 114.81(10) . . ?
C18 N2 K1 84.05(9) . . ?
C21 N2 Fe1 137.58(11) . . ?
C21 N2 K1 86.34(9) . . ?
C21 N2 C18 107.28(13) . . ?
Fe1 N3 K2 94.66(5) . . ?
C6 N3 Fe1 112.48(10) . . ?
C6 N3 K2 84.73(9) . . ?
C9 N3 Fe1 139.38(12) . . ?
C9 N3 K2 79.43(9) . . ?
C9 N3 C6 106.96(14) . . ?
C30 N4 Fe2 118.71(11) . . ?
C34 N4 Fe2 117.53(11) . . ?
C34 N4 C30 123.75(15) . . ?
Fe2 N5 K1 95.11(5) . . ?
C35 N5 Fe2 112.08(10) . . ?
C35 N5 K1 79.72(9) . . ?
C38 N5 Fe2 139.05(11) . . ?
C38 N5 K1 80.35(9) . . ?
C38 N5 C35 107.10(13) . . ?
Fe2 N6 K2 92.51(5) . . ?
C47 N6 Fe2 114.84(11) . . ?
C47 N6 K2 77.55(9) . . ?
C50 N6 Fe2 136.41(12) . . ?
C50 N6 K2 86.65(10) . . ?
C50 N6 C47 107.50(14) . . ?
N1 C1 C2 118.73(15) . . ?
N1 C1 C18 112.34(14) . . ?
C2 C1 C18 128.87(16) . . ?
C3 C2 C1 118.41(17) . . ?
C2 C3 C4 121.52(17) . . ?
C3 C4 C5 118.71(16) . . ?
N1 C5 C4 118.37(16) . . ?
N1 C5 C6 112.30(14) . . ?
C4 C5 C6 129.22(16) . . ?
N3 C6 K2 69.01(9) . . ?
N3 C6 C5 115.72(14) . . ?
N3 C6 C7 109.47(14) . . ?
C5 C6 K2 117.28(11) . . ?
C7 C6 K2 84.54(10) . . ?
C7 C6 C5 134.29(15) . . ?
C6 C7 K2 70.53(10) . . ?
C6 C7 C10 130.26(16) . . ?
C8 C7 K2 73.52(10) . . ?
C8 C7 C6 105.32(15) . . ?
C8 C7 C10 124.09(15) . . ?
C10 C7 K2 125.58(11) . . ?
C7 C8 K2 81.81(10) . . ?
C9 C8 K2 69.01(10) . . ?
C9 C8 C7 108.73(15) . . ?
N3 C9 K2 74.21(9) . . ?
N3 C9 C8 109.48(15) . . ?
N3 C9 C14 124.08(15) . . ?
C8 C9 K2 85.57(11) . . ?
C8 C9 C14 126.44(16) . . ?
C14 C9 K2 107.65(11) . . ?
C7 C10 C11 111.71(15) . . ?
C7 C10 C12 108.67(15) . . ?
C7 C10 C13 110.40(15) . . ?
C11 C10 C12 112.63(15) . . ?
C13 C10 C11 106.25(16) . . ?
C13 C10 C12 107.06(16) . . ?
C9 C14 C16 109.68(15) . . ?
C9 C14 C17 110.72(15) . . ?
C15 C14 C9 111.20(15) . . ?
C15 C14 C16 109.14(18) . . ?
C15 C14 C17 108.87(18) . . ?
C17 C14 C16 107.13(17) . . ?
N2 C18 K1 69.12(8) . . ?
N2 C18 C1 114.64(14) . . ?
N2 C18 C19 109.44(14) . . ?
C1 C18 K1 109.39(10) . . ?
C19 C18 K1 91.78(10) . . ?
C19 C18 C1 135.43(15) . . ?
C18 C19 K1 63.99(9) . . ?
C18 C19 C22 131.27(15) . . ?
C20 C19 K1 77.57(10) . . ?
C20 C19 C18 105.17(14) . . ?
C20 C19 C22 123.22(15) . . ?
C22 C19 K1 128.19(10) . . ?
C19 C20 K1 78.73(10) . . ?
C21 C20 K1 66.03(9) . . ?
C21 C20 C19 108.78(15) . . ?
N2 C21 K1 67.89(9) . . ?
N2 C21 C20 109.32(14) . . ?
N2 C21 C26 123.55(15) . . ?
C20 C21 K1 89.97(10) . . ?
C20 C21 C26 127.12(15) . . ?
C26 C21 K1 109.50(10) . . ?
C19 C22 C23 110.28(14) . . ?
C19 C22 C24 109.94(14) . . ?
C19 C22 C25 111.84(14) . . ?
C23 C22 C24 106.51(15) . . ?
C25 C22 C23 106.36(14) . . ?
C25 C22 C24 111.71(15) . . ?
C22 C23 K1 165.42(12) . 2_756 ?
C21 C26 C27 108.87(14) . . ?
C21 C26 C28 111.33(14) . . ?
C21 C26 C29 110.36(14) . . ?
C27 C26 C29 108.99(14) . . ?
C28 C26 C27 108.26(15) . . ?
C28 C26 C29 108.98(14) . . ?
N4 C30 C31 118.40(16) . . ?
N4 C30 C47 112.23(15) . . ?
C31 C30 C47 129.30(17) . . ?
C32 C31 C30 118.79(18) . . ?
C31 C32 C33 121.27(18) . . ?
C32 C33 C34 118.85(18) . . ?
N4 C34 C33 118.50(16) . . ?
N4 C34 C35 112.58(14) . . ?
C33 C34 C35 128.74(16) . . ?
N5 C35 K1 73.45(9) . . ?
N5 C35 C34 115.04(14) . . ?
N5 C35 C36 109.65(14) . . ?
C34 C35 K1 117.00(11) . . ?
C36 C35 K1 82.07(10) . . ?
C36 C35 C34 134.71(15) . . ?
C35 C36 K1 71.96(9) . . ?
C35 C36 C37 105.24(14) . . ?
C35 C36 C39 131.27(16) . . ?
C37 C36 K1 76.50(9) . . ?
C37 C36 C39 123.43(15) . . ?
C39 C36 K1 118.77(10) . . ?
C36 C37 K1 77.84(9) . . ?
C38 C37 K1 72.83(9) . . ?
C38 C37 C36 108.63(15) . . ?
N5 C38 K1 73.58(9) . . ?
N5 C38 C37 109.36(15) . . ?
N5 C38 C43 123.33(15) . . ?
C37 C38 K1 81.38(10) . . ?
C37 C38 C43 127.17(15) . . ?
C43 C38 K1 115.12(10) . . ?
C36 C39 C40 110.49(14) . . ?
C36 C39 C41 111.03(14) . . ?
C36 C39 C42 110.16(15) . . ?
C40 C39 C41 112.04(16) . . ?
C40 C39 C42 106.31(15) . . ?
C42 C39 C41 106.63(16) . . ?
C38 C43 C44 109.02(15) . . ?
C38 C43 C45 109.80(14) . . ?
C38 C43 C46 111.79(15) . . ?
C44 C43 C45 107.93(16) . . ?
C44 C43 C46 110.23(17) . . ?
C46 C43 C45 108.00(16) . . ?
N6 C47 K2 74.98(9) . . ?
N6 C47 C30 114.41(14) . . ?
N6 C47 C48 109.22(15) . . ?
C30 C47 K2 106.26(11) . . ?
C48 C47 K2 87.59(10) . . ?
C48 C47 C30 136.26(16) . . ?
C47 C48 K2 66.56(9) . . ?
C47 C48 C51 131.07(17) . . ?
C49 C48 K2 80.89(10) . . ?
C49 C48 C47 105.20(15) . . ?
C49 C48 C51 123.65(16) . . ?
C51 C48 K2 120.31(11) . . ?
C48 C49 K2 74.38(10) . . ?
C50 C49 K2 71.57(10) . . ?
C50 C49 C48 108.99(16) . . ?
N6 C50 K2 67.92(9) . . ?
N6 C50 C49 109.08(15) . . ?
N6 C50 C55 123.70(15) . . ?
C49 C50 K2 83.77(11) . . ?
C49 C50 C55 127.20(16) . . ?
C55 C50 K2 115.77(11) . . ?
C48 C51 C52 110.67(16) . . ?
C48 C51 C53 110.88(15) . . ?
C48 C51 C54 110.30(15) . . ?
C53 C51 C52 106.73(16) . . ?
C53 C51 C54 112.02(17) . . ?
C54 C51 C52 106.09(16) . . ?
C50 C55 C57 108.3(4) . . ?
C50 C55 C58 112.0(6) . . ?
C50 C55 C56' 107.1(5) . . ?
C56 C55 C50 112.6(4) . . ?
C56 C55 C57 108.0(4) . . ?
C56 C55 C58 111.4(7) . . ?
C58 C55 C57 104.0(6) . . ?
C57' C55 C50 109.1(5) . . ?
C57' C55 C56' 107.9(5) . . ?
C58' C55 C50 113.1(8) . . ?
C58' C55 C56' 107.1(8) . . ?
C58' C55 C57' 112.2(8) . . ?
C60 O1 C61 112.24(15) . . ?
O1 C60 C59 109.94(17) . . ?
O1 C61 C62 109.67(17) . . ?
C64 O2 C65 112.37(18) . . ?
O2 C64 C63 109.34(17) . . ?
O2 C65 C66 108.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Se1 2.3991(3) . ?
Fe1 N1 2.0585(14) . ?
Fe1 N2 2.0731(14) . ?
Fe1 N3 2.0725(14) . ?
Fe2 Se1 2.4152(3) . ?
Fe2 K1 3.7855(4) . ?
Fe2 N4 2.0514(14) . ?
Fe2 N5 2.0807(14) . ?
Fe2 N6 2.0593(14) . ?
Se1 K1 3.3653(4) . ?
Se1 K2 3.3826(4) . ?
K1 N2 2.9068(14) . ?
K1 N5 2.9823(14) . ?
K1 C18 3.0944(16) . ?
K1 C19 3.4414(17) . ?
K1 C20 3.4268(17) . ?
K1 C21 3.1311(17) . ?
K1 C35 3.0613(17) . ?
K1 C36 3.1888(16) . ?
K1 C37 3.1718(17) . ?
K1 C38 3.0651(17) . ?
K2 N3 2.9631(15) . ?
K2 N6 2.9438(15) . ?
K2 C6 3.1602(18) . ?
K2 C7 3.3366(18) . ?
K2 C8 3.2324(18) . ?
K2 C9 3.0270(17) . ?
K2 C47 2.9763(17) . ?
K2 C48 3.2413(18) . ?
K2 C49 3.3231(18) . ?
K2 C50 3.1713(18) . ?
N1 C1 1.352(2) . ?
N1 C5 1.352(2) . ?
N2 C18 1.405(2) . ?
N2 C21 1.364(2) . ?
N3 C6 1.404(2) . ?
N3 C9 1.367(2) . ?
N4 C30 1.356(2) . ?
N4 C34 1.351(2) . ?
N5 C35 1.404(2) . ?
N5 C38 1.366(2) . ?
N6 C47 1.406(2) . ?
N6 C50 1.364(2) . ?
C1 C2 1.399(2) . ?
C1 C18 1.468(2) . ?
C2 C3 1.383(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.400(2) . ?
C5 C6 1.469(2) . ?
C6 C7 1.413(2) . ?
C7 C8 1.407(2) . ?
C7 C10 1.525(2) . ?
C8 C9 1.391(2) . ?
C9 C14 1.523(2) . ?
C10 C11 1.540(3) . ?
C10 C12 1.543(3) . ?
C10 C13 1.535(3) . ?
C14 C15 1.520(3) . ?
C14 C16 1.533(3) . ?
C14 C17 1.527(3) . ?
C18 C19 1.413(2) . ?
C19 C20 1.411(2) . ?
C19 C22 1.533(2) . ?
C20 C21 1.394(2) . ?
C21 C26 1.518(2) . ?
C22 C23 1.537(2) . ?
C22 C24 1.543(2) . ?
C22 C25 1.535(2) . ?
C26 C27 1.534(2) . ?
C26 C28 1.527(2) . ?
C26 C29 1.538(2) . ?
C30 C31 1.399(2) . ?
C30 C47 1.467(2) . ?
C31 C32 1.382(3) . ?
C32 C33 1.386(3) . ?
C33 C34 1.397(2) . ?
C34 C35 1.473(2) . ?
C35 C36 1.410(2) . ?
C36 C37 1.412(2) . ?
C36 C39 1.525(2) . ?
C37 C38 1.396(2) . ?
C38 C43 1.519(2) . ?
C39 C40 1.534(2) . ?
C39 C41 1.536(3) . ?
C39 C42 1.535(3) . ?
C43 C44 1.521(3) . ?
C43 C45 1.537(2) . ?
C43 C46 1.523(3) . ?
C47 C48 1.415(2) . ?
C48 C49 1.408(3) . ?
C48 C51 1.531(2) . ?
C49 C50 1.395(2) . ?
C50 C55 1.513(2) . ?
C51 C52 1.540(3) . ?
C51 C53 1.532(3) . ?
C51 C54 1.536(3) . ?
C55 C56 1.500(8) . ?
C55 C57 1.561(7) . ?
C55 C58 1.536(11) . ?
C55 C56' 1.560(10) . ?
C55 C57' 1.495(9) . ?
C55 C58' 1.475(15) . ?
O1 C60 1.413(2) . ?
O1 C61 1.414(2) . ?
C59 C60 1.497(3) . ?
C61 C62 1.494(3) . ?
O2 C64 1.410(3) . ?
O2 C65 1.418(3) . ?
C63 C64 1.499(3) . ?
C65 C66 1.496(4) . ?
