#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:48:58 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571071.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_1571071
loop_
_publ_author_name
'Chen, Wei-Xing'
'Li, Zi-Sheng'
'Morgan, Harry W. T.'
'Shu, Cong-Cong'
'Sun, Zhong-Ming'
'McGrady, John E.'
_publ_section_title
;
 Fe-Fe bonding in the rhombic Fe₄ cores of the Zintl clusters
 [Fe₄E₁₈]⁴⁻ (E = Sn and Pb).
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              4981
_journal_page_last               4988
_journal_paper_doi               10.1039/d4sc00165f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Fe2 Sn9, 2(C18 H36 K N2 O6), 2(C3 H7 N O)'
_chemical_formula_sum            'C42 H86 Fe2 K2 N6 O14 Sn9'
_chemical_formula_weight         2157.27
_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             2021-12-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-03 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                107.7610(14)
_cell_angle_beta                 97.0389(12)
_cell_angle_gamma                112.8799(15)
_cell_formula_units_Z            2
_cell_length_a                   15.7369(2)
_cell_length_b                   15.9735(3)
_cell_length_c                   16.6129(2)
_cell_measurement_reflns_used    18896
_cell_measurement_temperature    129.99(10)
_cell_measurement_theta_max      75.7730
_cell_measurement_theta_min      4.1590
_cell_volume                     3522.99(11)
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      129.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  30.00   0.50    0.50    --    0.00  82.00  90.00   98
  2  ω    -21.00  31.00   0.50    0.50    --    0.00  77.00 -60.00  104
  3  ω    -38.00  -8.00   0.50    0.50    --    0.00 -82.00   0.00   60
  4  ω    -32.00  40.00   0.50    0.50    --    0.00  77.00 150.00  144
  5  ω    -28.00  44.00   0.50    0.50    --    0.00  77.00   0.00  144
  6  ω    -24.00  32.00   0.50    0.50    --    0.00  82.00-150.00  112
  7  ω     65.00 185.00   0.50    0.88    --  101.30  19.00 -90.00  240
  8  ω     13.00 129.00   0.50    0.88    --  101.30 -57.00 -90.00  232
  9  ω     40.00 138.00   0.50    0.88    --  101.30 -82.00 -90.00  196
 10  ω     13.00 138.00   0.50    0.88    --  101.30 -82.00 120.00  250
 11  ω    109.00 188.00   0.50    0.88    --  101.30  19.00 150.00  158
 12  ω     75.00 133.00   0.50    0.88    --  101.30 -82.00-150.00  116
 13  ω     99.00 138.00   0.50    0.88    --  101.30 -82.00 -60.00   78
 14  ω     48.00  74.00   0.50    0.88    --  101.30 -77.00  90.00   52
 15  ω     83.00 109.00   0.50    0.88    --  101.30 -82.00  60.00   52
 16  ω     37.00 103.00   0.50    0.88    --  101.30 -82.00  30.00  132
 17  ω     50.00  75.00   0.50    0.88    --  101.30 -82.00  60.00   50
 18  ω     13.00 121.00   0.50    0.88    --  101.30 -57.00 120.00  216
 19  ω     66.00 191.00   0.50    0.88    --  101.30  19.00-150.00  250
 20  ω     15.00  66.00   0.50    0.88    --  101.30 -38.00  60.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0681708000
_diffrn_orient_matrix_UB_12      0.0563974000
_diffrn_orient_matrix_UB_13      0.0938076000
_diffrn_orient_matrix_UB_21      0.0324657000
_diffrn_orient_matrix_UB_22      0.0970384000
_diffrn_orient_matrix_UB_23      -0.0148666000
_diffrn_orient_matrix_UB_31      -0.0806927000
_diffrn_orient_matrix_UB_32      0.0166221000
_diffrn_orient_matrix_UB_33      0.0351500000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34014
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.999
_diffrn_reflns_theta_max         66.999
_diffrn_reflns_theta_min         4.190
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    29.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_description       needle
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.488
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         12507
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0518
_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)+(0.0816P)²+22.6837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11070
_reflns_number_total             12507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00165f2.cif
_cod_data_source_block           exp_1690
_cod_depositor_comments
'Adding full bibliography for 1571069--1571071.cif.'
_cod_original_cell_volume        3522.99(10)
_cod_database_code               1571071
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.231
_shelx_estimated_absorpt_t_min   0.095
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C28
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O13 \\sim C40 \\sim C41: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B)
4.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C42(H42)
4.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_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 6.122
_oxdiff_exptl_absorpt_empirical_full_min 0.627
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
Sn1 Sn 1.07936(4) 0.03480(4) -1.22968(3) 0.02663(13) Uani 1 1 d . . . . .
Sn2 Sn 0.86218(4) -0.06459(4) -1.29723(3) 0.02550(13) Uani 1 1 d . . . . .
Sn3 Sn 0.96705(4) -0.18912(4) -1.29506(3) 0.02625(13) Uani 1 1 d . . . . .
Sn4 Sn 1.13776(3) -0.07183(4) -1.12449(3) 0.02429(13) Uani 1 1 d . . . . .
Sn5 Sn 1.14564(3) 0.13194(3) -0.99932(3) 0.02518(13) Uani 1 1 d . . . . .
Sn6 Sn 0.97042(4) 0.12773(3) -1.12548(3) 0.02437(13) Uani 1 1 d . . . . .
Sn7 Sn 0.78883(3) -0.03742(4) -1.12957(3) 0.02316(13) Uani 1 1 d . . . . .
Sn8 Sn 0.78665(4) -0.23223(3) -1.23258(3) 0.02650(13) Uani 1 1 d . . . . .
Sn9 Sn 0.95625(4) -0.23508(3) -1.12500(3) 0.02433(13) Uani 1 1 d . . . . .
Fe1 Fe 0.96035(7) -0.05869(7) -1.13708(6) 0.0144(2) Uani 1 1 d . . . . .
Fe2 Fe 1.04427(8) -0.05011(7) -0.99954(7) 0.0168(2) Uani 1 1 d . . . . .
K1 K 0.67759(11) 0.23269(11) -0.47757(10) 0.0236(3) Uani 1 1 d . . . . .
K2 K 0.63735(11) 0.36030(11) -0.99365(10) 0.0222(3) Uani 1 1 d . . . . .
O1 O 0.5599(5) 0.1603(5) -0.3752(4) 0.0440(16) Uani 1 1 d . . . . .
O2 O 0.4731(4) 0.1288(5) -0.5484(4) 0.0414(15) Uani 1 1 d . . . . .
O3 O 0.7297(4) 0.1593(4) -0.6301(4) 0.0381(14) Uani 1 1 d . . . . .
O4 O 0.7890(5) 0.1292(5) -0.4791(4) 0.0414(15) Uani 1 1 d . . . . .
O5 O 0.8097(5) 0.4119(4) -0.3422(4) 0.0416(15) Uani 1 1 d . . . . .
O6 O 0.7000(5) 0.4105(4) -0.4913(5) 0.0465(16) Uani 1 1 d . . . . .
O7 O 0.6736(6) 0.1964(5) -1.0375(4) 0.0489(18) Uani 1 1 d . . . . .
O8 O 0.8259(5) 0.3873(6) -0.9531(5) 0.0467(17) Uani 1 1 d . . . . .
O9 O 0.6591(5) 0.4442(4) -1.1243(4) 0.0416(15) Uani 1 1 d . . . . .
O10 O 0.4829(5) 0.2857(5) -1.1429(5) 0.0499(17) Uani 1 1 d . U . . .
O11 O 0.5298(4) 0.3188(5) -0.8719(4) 0.0368(14) Uani 1 1 d . . . . .
O12 O 0.6526(6) 0.5148(5) -0.8465(4) 0.0519(19) Uani 1 1 d . . . . .
O13 O 0.9248(16) 0.5816(13) -0.6779(11) 0.173(8) Uani 1 1 d . U . . .
N1 N 0.7675(6) 0.2321(6) -0.3079(5) 0.0411(18) Uani 1 1 d . . . . .
N2 N 0.5856(6) 0.2290(6) -0.6498(5) 0.0443(19) Uani 1 1 d . . . . .
N3 N 0.4743(6) 0.1602(6) -1.0465(5) 0.046(2) Uani 1 1 d . . . . .
N4 N 0.7926(7) 0.5577(6) -0.9451(5) 0.053(2) Uani 1 1 d . . . . .
N5 N 0.9106(9) 0.4335(9) -0.6684(8) 0.079(3) Uani 1 1 d . . . . .
C1 C 0.6947(9) 0.2101(9) -0.2583(7) 0.059(3) Uani 1 1 d . . . . .
H1A H 0.6890 0.2697 -0.2293 0.070 Uiso 1 1 calc R . . . .
H1B H 0.7169 0.1909 -0.2130 0.070 Uiso 1 1 calc R . . . .
C2 C 0.5981(9) 0.1306(9) -0.3144(7) 0.061(3) Uani 1 1 d . . . . .
H2A H 0.6033 0.0714 -0.3455 0.073 Uiso 1 1 calc R . . . .
H2B H 0.5556 0.1157 -0.2778 0.073 Uiso 1 1 calc R . . . .
C3 C 0.4602(8) 0.0925(9) -0.4200(7) 0.063(4) Uani 1 1 d . . . . .
H3A H 0.4230 0.0877 -0.3777 0.076 Uiso 1 1 calc R . . . .
H3B H 0.4538 0.0275 -0.4523 0.076 Uiso 1 1 calc R . . . .
C4 C 0.4244(7) 0.1309(9) -0.4823(8) 0.061(3) Uani 1 1 d . . . . .
H4A H 0.3559 0.0904 -0.5090 0.073 Uiso 1 1 calc R . . . .
H4B H 0.4355 0.1978 -0.4503 0.073 Uiso 1 1 calc R . . . .
C5 C 0.4323(7) 0.1508(9) -0.6160(8) 0.057(3) Uani 1 1 d . . . . .
H5A H 0.4341 0.2150 -0.5905 0.068 Uiso 1 1 calc R . . . .
H5B H 0.3657 0.1023 -0.6433 0.068 Uiso 1 1 calc R . . . .
C6 C 0.4852(7) 0.1503(9) -0.6822(7) 0.056(3) Uani 1 1 d . . . . .
H6A H 0.4514 0.1573 -0.7308 0.068 Uiso 1 1 calc R . . . .
H6B H 0.4857 0.0870 -0.7048 0.068 Uiso 1 1 calc R . . . .
C7 C 0.6398(8) 0.2071(10) -0.7145(7) 0.060(3) Uani 1 1 d . . . . .
H7A H 0.6011 0.1885 -0.7730 0.073 Uiso 1 1 calc R . . . .
H7B H 0.6979 0.2667 -0.7020 0.073 Uiso 1 1 calc R . . . .
C8 C 0.6662(8) 0.1284(8) -0.7142(6) 0.050(3) Uani 1 1 d . . . . .
H8A H 0.6092 0.0683 -0.7254 0.060 Uiso 1 1 calc R . . . .
H8B H 0.6976 0.1153 -0.7599 0.060 Uiso 1 1 calc R . . . .
C9 C 0.7681(8) 0.0931(7) -0.6323(7) 0.051(3) Uani 1 1 d . . . . .
H9A H 0.7993 0.0870 -0.6791 0.061 Uiso 1 1 calc R . . . .
H9B H 0.7171 0.0286 -0.6438 0.061 Uiso 1 1 calc R . . . .
C10 C 0.8399(7) 0.1300(8) -0.5451(7) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.8709 0.0877 -0.5476 0.057 Uiso 1 1 calc R . . . .
H10B H 0.8887 0.1962 -0.5314 0.057 Uiso 1 1 calc R . . . .
C11 C 0.8534(9) 0.1546(10) -0.3959(8) 0.062(3) Uani 1 1 d . . . . .
H11A H 0.9069 0.2193 -0.3784 0.074 Uiso 1 1 calc R . . . .
H11B H 0.8785 0.1071 -0.4012 0.074 Uiso 1 1 calc R . . . .
C12 C 0.7980(10) 0.1543(10) -0.3285(8) 0.061(3) Uani 1 1 d . . . . .
H12A H 0.7417 0.0910 -0.3497 0.073 Uiso 1 1 calc R . . . .
H12B H 0.8375 0.1613 -0.2749 0.073 Uiso 1 1 calc R . . . .
C13 C 0.8493(8) 0.3309(9) -0.2565(7) 0.059(3) Uani 1 1 d . . . . .
H13A H 0.8686 0.3367 -0.1965 0.070 Uiso 1 1 calc R . . . .
H13B H 0.9031 0.3362 -0.2810 0.070 Uiso 1 1 calc R . . . .
C14 C 0.8280(9) 0.4122(8) -0.2552(7) 0.058(3) Uani 1 1 d . . . . .
H14A H 0.7723 0.4059 -0.2334 0.069 Uiso 1 1 calc R . . . .
H14B H 0.8819 0.4741 -0.2159 0.069 Uiso 1 1 calc R . . . .
C15 C 0.7925(10) 0.4946(7) -0.3447(8) 0.063(3) Uani 1 1 d . . . . .
H15A H 0.8453 0.5560 -0.3032 0.076 Uiso 1 1 calc R . . . .
H15B H 0.7341 0.4892 -0.3284 0.076 Uiso 1 1 calc R . . . .
C16 C 0.7838(10) 0.4940(8) -0.4340(9) 0.066(3) Uani 1 1 d . . . . .
H16A H 0.7806 0.5532 -0.4348 0.080 Uiso 1 1 calc R . . . .
H16B H 0.8393 0.4924 -0.4528 0.080 Uiso 1 1 calc R . . . .
C17 C 0.6806(9) 0.4101(8) -0.5780(8) 0.060(3) Uani 1 1 d . . . . .
H17A H 0.7315 0.4061 -0.6040 0.071 Uiso 1 1 calc R . . . .
H17B H 0.6786 0.4710 -0.5749 0.071 Uiso 1 1 calc R . . . .
C18 C 0.5867(8) 0.3244(9) -0.6343(8) 0.060(3) Uani 1 1 d . . . . .
H18A H 0.5368 0.3277 -0.6064 0.072 Uiso 1 1 calc R . . . .
H18B H 0.5717 0.3295 -0.6905 0.072 Uiso 1 1 calc R . . . .
C19 C 0.5064(10) 0.0874(7) -1.0879(7) 0.068(4) Uani 1 1 d . . . . .
H19A H 0.5073 0.0849 -1.1469 0.082 Uiso 1 1 calc R . . . .
H19B H 0.4598 0.0232 -1.0933 0.082 Uiso 1 1 calc R . . . .
C20 C 0.6047(11) 0.1064(8) -1.0396(8) 0.071(4) Uani 1 1 d . . . . .
H20A H 0.6056 0.1097 -0.9802 0.086 Uiso 1 1 calc R . . . .
H20B H 0.6191 0.0533 -1.0697 0.086 Uiso 1 1 calc R . . . .
C21 C 0.7680(11) 0.2169(10) -0.9917(8) 0.077(5) Uani 1 1 d . . . . .
H21A H 0.7808 0.1616 -1.0184 0.093 Uiso 1 1 calc R . . . .
H21B H 0.7707 0.2258 -0.9309 0.093 Uiso 1 1 calc R . . . .
C22 C 0.8421(10) 0.3075(13) -0.9956(8) 0.074(4) Uani 1 1 d . . . . .
H22A H 0.9055 0.3190 -0.9673 0.088 Uiso 1 1 calc R . . . .
H22B H 0.8387 0.2994 -1.0564 0.088 Uiso 1 1 calc R . . . .
C23 C 0.9004(8) 0.4793(12) -0.9479(9) 0.071(4) Uani 1 1 d . . . . .
H23A H 0.9019 0.4768 -1.0068 0.086 Uiso 1 1 calc R . . . .
H23B H 0.9622 0.4886 -0.9178 0.086 Uiso 1 1 calc R . . . .
C24 C 0.8832(8) 0.5613(10) -0.9010(8) 0.072(4) Uani 1 1 d . . . . .
H24A H 0.9367 0.6221 -0.8945 0.086 Uiso 1 1 calc R . . . .
H24B H 0.8810 0.5625 -0.8426 0.086 Uiso 1 1 calc R . . . .
C25 C 0.8019(9) 0.5789(8) -1.0249(7) 0.063(3) Uani 1 1 d . . . . .
H25A H 0.8403 0.6492 -1.0073 0.075 Uiso 1 1 calc R . . . .
H25B H 0.8364 0.5462 -1.0547 0.075 Uiso 1 1 calc R . . . .
C26 C 0.7115(9) 0.5485(7) -1.0873(7) 0.053(3) Uani 1 1 d . . . . .
H26A H 0.6738 0.5766 -1.0576 0.063 Uiso 1 1 calc R . . . .
H26B H 0.7243 0.5726 -1.1337 0.063 Uiso 1 1 calc R . . . .
C27 C 0.5718(9) 0.4208(10) -1.1794(10) 0.084(5) Uani 1 1 d D . . . .
H27A H 0.5839 0.4352 -1.2307 0.101 Uiso 1 1 calc R . . . .
H27B H 0.5460 0.4634 -1.1487 0.101 Uiso 1 1 calc R . . . .
C28 C 0.4980(12) 0.3170(11) -1.2094(12) 0.106(5) Uani 1 1 d D U . . .
H28A H 0.4381 0.3103 -1.2410 0.127 Uiso 1 1 calc R . . . .
H28B H 0.5177 0.2750 -1.2501 0.127 Uiso 1 1 calc R . . . .
C29 C 0.4124(12) 0.1958(13) -1.1708(11) 0.089(4) Uani 1 1 d . U . . .
H29A H 0.4264 0.1532 -1.2170 0.107 Uiso 1 1 calc R . . . .
H29B H 0.3543 0.1965 -1.1972 0.107 Uiso 1 1 calc R . . . .
C30 C 0.3922(7) 0.1510(8) -1.1057(7) 0.057(3) Uani 1 1 d . . . . .
H30A H 0.3586 0.1803 -1.0705 0.069 Uiso 1 1 calc R . . . .
H30B H 0.3489 0.0815 -1.1371 0.069 Uiso 1 1 calc R . . . .
C31 C 0.4492(9) 0.1482(8) -0.9657(7) 0.062(4) Uani 1 1 d . . . . .
H31A H 0.3893 0.0889 -0.9829 0.074 Uiso 1 1 calc R . . . .
H31B H 0.4985 0.1393 -0.9333 0.074 Uiso 1 1 calc R . . . .
C32 C 0.4393(8) 0.2319(10) -0.9072(7) 0.062(3) Uani 1 1 d . . . . .
H32A H 0.3926 0.2438 -0.9397 0.074 Uiso 1 1 calc R . . . .
H32B H 0.4163 0.2165 -0.8594 0.074 Uiso 1 1 calc R . . . .
C33 C 0.5217(9) 0.4022(9) -0.8174(7) 0.053(3) Uani 1 1 d . . . . .
H33A H 0.4952 0.3880 -0.7707 0.063 Uiso 1 1 calc R . . . .
H33B H 0.4788 0.4164 -0.8519 0.063 Uiso 1 1 calc R . . . .
C34 C 0.6156(10) 0.4869(8) -0.7798(6) 0.054(3) Uani 1 1 d . . . . .
H34A H 0.6107 0.5416 -0.7384 0.064 Uiso 1 1 calc R . . . .
H34B H 0.6592 0.4711 -0.7481 0.064 Uiso 1 1 calc R . . . .
C35 C 0.7380(13) 0.6033(8) -0.8124(7) 0.085(5) Uani 1 1 d . . . . .
H35A H 0.7875 0.5957 -0.7790 0.102 Uiso 1 1 calc R . . . .
H35B H 0.7276 0.6553 -0.7732 0.102 Uiso 1 1 calc R . . . .
C36 C 0.7690(12) 0.6300(7) -0.8853(7) 0.074(4) Uani 1 1 d . . . . .
H36A H 0.8249 0.6938 -0.8609 0.089 Uiso 1 1 calc R . . . .
H36B H 0.7182 0.6359 -0.9189 0.089 Uiso 1 1 calc R . . . .
C37 C 0.8835(18) 0.3818(16) -0.7603(12) 0.124(8) Uani 1 1 d . . . . .
H37A H 0.9399 0.3950 -0.7809 0.186 Uiso 1 1 calc GR . . . .
H37B H 0.8432 0.4028 -0.7883 0.186 Uiso 1 1 calc GR . . . .
H37C H 0.8492 0.3124 -0.7741 0.186 Uiso 1 1 calc GR . . . .
C38 C 0.9223(14) 0.3860(13) -0.5981(19) 0.147(11) Uani 1 1 d . . . . .
H38A H 0.9135 0.3202 -0.6281 0.221 Uiso 1 1 calc GR . . . .
H38B H 0.8751 0.3842 -0.5663 0.221 Uiso 1 1 calc GR . . . .
H38C H 0.9853 0.4251 -0.5578 0.221 Uiso 1 1 calc GR . . . .
C39 C 0.9348(13) 0.5311(12) -0.6343(11) 0.090(5) Uani 1 1 d . . . . .
H39 H 0.9612 0.5641 -0.5738 0.108 Uiso 1 1 calc R . . . .
N6 N 0.1725(9) 0.1997(11) -1.4208(7) 0.077(4) Uani 1 1 d . . . . .
O14 O 0.3172(11) 0.2354(16) -1.3642(9) 0.172(8) Uani 1 1 d . . . . .
C42 C 0.2314(13) 0.1735(17) -1.3918(11) 0.096(5) Uani 1 1 d . . . . .
H42 H 0.2117 0.1108 -1.3910 0.115 Uiso 1 1 calc R . . . .
C40 C 0.204(3) 0.287(3) -1.4389(14) 0.222(15) Uani 1 1 d . U . . .
H40A H 0.2162 0.2736 -1.4956 0.333 Uiso 1 1 calc GR . . . .
H40B H 0.2620 0.3377 -1.3948 0.333 Uiso 1 1 calc GR . . . .
H40C H 0.1554 0.3093 -1.4385 0.333 Uiso 1 1 calc GR . . . .
C41 C 0.086(2) 0.165(3) -1.4364(15) 0.225(15) Uani 1 1 d . U . . .
H41A H 0.0608 0.1786 -1.4840 0.337 Uiso 1 1 calc GR . . . .
H41B H 0.0687 0.1937 -1.3851 0.337 Uiso 1 1 calc GR . . . .
H41C H 0.0588 0.0950 -1.4526 0.337 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 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
Sn2 Sn1 Sn3 59.950(17) . . ?
Sn2 Sn1 Sn4 108.59(2) . . ?
Sn2 Sn1 Sn6 62.216(17) . . ?
Sn3 Sn1 Sn4 61.222(16) . . ?
Sn6 Sn1 Sn3 108.78(2) . . ?
Sn6 Sn1 Sn4 105.270(19) . . ?
Fe1 Sn1 Sn2 58.28(2) . . ?
Fe1 Sn1 Sn3 57.80(2) . . ?
Fe1 Sn1 Sn4 57.91(2) . . ?
Fe1 Sn1 Sn6 58.17(2) . . ?
Sn1 Sn2 Sn3 60.363(17) . . ?
Sn1 Sn2 Sn6 59.055(16) . . ?
Sn1 Sn2 Sn7 105.316(19) . . ?
Sn1 Sn2 Sn8 106.97(2) . . ?
Sn3 Sn2 Sn6 106.636(19) . . ?
Sn3 Sn2 Sn7 106.606(19) . . ?
Sn3 Sn2 Sn8 59.830(17) . . ?
Sn7 Sn2 Sn6 57.658(16) . . ?
Sn8 Sn2 Sn6 104.959(19) . . ?
Sn8 Sn2 Sn7 59.093(16) . . ?
Fe1 Sn2 Sn1 57.35(2) . . ?
Fe1 Sn2 Sn3 57.67(2) . . ?
Fe1 Sn2 Sn6 56.75(2) . . ?
Fe1 Sn2 Sn7 56.97(2) . . ?
Fe1 Sn2 Sn8 57.13(2) . . ?
Sn1 Sn3 Sn4 59.641(16) . . ?
Sn1 Sn3 Sn9 105.397(18) . . ?
Sn2 Sn3 Sn1 59.687(17) . . ?
Sn2 Sn3 Sn4 107.133(19) . . ?
Sn2 Sn3 Sn9 106.892(19) . . ?
Sn4 Sn3 Sn9 57.813(16) . . ?
Sn8 Sn3 Sn1 106.778(19) . . ?
Sn8 Sn3 Sn2 60.262(17) . . ?
Sn8 Sn3 Sn4 105.536(19) . . ?
Sn8 Sn3 Sn9 59.124(17) . . ?
Fe1 Sn3 Sn1 57.21(2) . . ?
Fe1 Sn3 Sn2 58.00(2) . . ?
Fe1 Sn3 Sn4 57.15(2) . . ?
Fe1 Sn3 Sn8 57.38(2) . . ?
Fe1 Sn3 Sn9 56.85(2) . . ?
Sn1 Sn4 Sn3 59.137(16) . . ?
Sn1 Sn4 Sn5 67.528(17) . . ?
Sn3 Sn4 Sn5 114.04(2) . . ?
Sn9 Sn4 Sn1 107.80(2) . . ?
Sn9 Sn4 Sn3 61.351(16) . . ?
Sn9 Sn4 Sn5 106.226(18) . . ?
Fe1 Sn4 Sn1 56.89(2) . . ?
Fe1 Sn4 Sn3 56.73(2) . . ?
Fe1 Sn4 Sn5 62.93(2) . . ?
Fe1 Sn4 Sn9 58.05(2) . . ?
Fe2 Sn4 Sn1 100.84(3) . . ?
Fe2 Sn4 Sn3 101.15(3) . . ?
Fe2 Sn4 Sn5 53.65(2) . . ?
Fe2 Sn4 Sn9 56.16(3) . . ?
Fe2 Sn4 Fe1 51.67(3) . . ?
Sn4 Sn5 Sn7 73.230(16) . 2_753 ?
Sn6 Sn5 Sn4 97.919(18) . . ?
Sn6 Sn5 Sn7 146.81(2) . 2_753 ?
Sn9 Sn5 Sn4 146.80(2) 2_753 . ?
Sn9 Sn5 Sn6 72.635(17) 2_753 . ?
Sn9 Sn5 Sn7 97.062(18) 2_753 2_753 ?
Fe2 Sn5 Sn4 95.10(3) 2_753 . ?
Fe2 Sn5 Sn4 53.20(2) . . ?
Fe2 Sn5 Sn6 95.43(3) . . ?
Fe2 Sn5 Sn6 53.41(2) 2_753 . ?
Fe2 Sn5 Sn7 94.79(3) 2_753 2_753 ?
Fe2 Sn5 Sn7 53.27(2) . 2_753 ?
Fe2 Sn5 Sn9 53.33(2) 2_753 2_753 ?
Fe2 Sn5 Sn9 95.22(3) . 2_753 ?
Fe2 Sn5 Fe2 54.38(4) . 2_753 ?
Sn1 Sn6 Sn2 58.729(16) . . ?
Sn1 Sn6 Sn5 67.975(17) . . ?
Sn2 Sn6 Sn5 114.056(19) . . ?
Sn7 Sn6 Sn1 107.549(19) . . ?
Sn7 Sn6 Sn2 60.765(16) . . ?
Sn7 Sn6 Sn5 107.076(18) . . ?
Fe1 Sn6 Sn1 57.23(2) . . ?
Fe1 Sn6 Sn2 56.73(2) . . ?
Fe1 Sn6 Sn5 63.10(2) . . ?
Fe1 Sn6 Sn7 58.14(2) . . ?
Fe2 Sn6 Sn1 101.56(3) 2_753 . ?
Fe2 Sn6 Sn2 100.82(3) 2_753 . ?
Fe2 Sn6 Sn5 54.48(3) 2_753 . ?
Fe2 Sn6 Sn7 56.30(3) 2_753 . ?
Fe2 Sn6 Fe1 51.57(3) 2_753 . ?
Sn2 Sn7 Sn5 114.586(19) . 2_753 ?
Sn6 Sn7 Sn2 61.576(16) . . ?
Sn6 Sn7 Sn5 106.096(18) . 2_753 ?
Sn6 Sn7 Sn8 108.33(2) . . ?
Sn8 Sn7 Sn2 59.419(16) . . ?
Sn8 Sn7 Sn5 68.072(17) . 2_753 ?
Fe1 Sn7 Sn2 57.04(2) . . ?
Fe1 Sn7 Sn5 63.00(2) . 2_753 ?
Fe1 Sn7 Sn6 58.24(2) . . ?
Fe1 Sn7 Sn8 57.27(2) . . ?
Fe2 Sn7 Sn2 101.36(3) 2_753 . ?
Fe2 Sn7 Sn5 53.26(2) 2_753 2_753 ?
Fe2 Sn7 Sn6 56.20(3) 2_753 . ?
Fe2 Sn7 Sn8 101.07(3) 2_753 . ?
Fe2 Sn7 Fe1 51.58(3) 2_753 . ?
Sn3 Sn8 Sn2 59.908(17) . . ?
Sn3 Sn8 Sn7 108.552(19) . . ?
Sn3 Sn8 Sn9 61.990(17) . . ?
Sn7 Sn8 Sn2 61.488(16) . . ?
Sn7 Sn8 Sn9 105.373(19) . . ?
Sn9 Sn8 Sn2 108.86(2) . . ?
Fe1 Sn8 Sn2 58.05(2) . . ?
Fe1 Sn8 Sn3 57.98(2) . . ?
Fe1 Sn8 Sn7 58.12(2) . . ?
Fe1 Sn8 Sn9 58.07(2) . . ?
Sn3 Sn9 Sn5 114.548(19) . 2_753 ?
Sn4 Sn9 Sn3 60.837(16) . . ?
Sn4 Sn9 Sn5 106.970(18) . 2_753 ?
Sn4 Sn9 Sn8 107.77(2) . . ?
Sn8 Sn9 Sn3 58.886(17) . . ?
Sn8 Sn9 Sn5 68.486(17) . 2_753 ?
Fe1 Sn9 Sn3 56.59(2) . . ?
Fe1 Sn9 Sn4 58.22(2) . . ?
Fe1 Sn9 Sn5 63.48(2) . 2_753 ?
Fe1 Sn9 Sn8 57.21(2) . . ?
Fe2 Sn9 Sn3 100.57(3) . . ?
Fe2 Sn9 Sn4 55.89(3) . . ?
Fe2 Sn9 Sn5 54.54(3) . 2_753 ?
Fe2 Sn9 Sn8 101.72(3) . . ?
Fe2 Sn9 Fe1 51.66(3) . . ?
Sn1 Fe1 Sn2 64.37(3) . . ?
Sn1 Fe1 Sn3 64.99(3) . . ?
Sn1 Fe1 Sn4 65.20(3) . . ?
Sn1 Fe1 Sn6 64.61(3) . . ?
Sn1 Fe1 Sn7 118.37(4) . . ?
Sn1 Fe1 Sn9 119.70(4) . . ?
Sn2 Fe1 Sn4 119.86(4) . . ?
Sn2 Fe1 Sn6 66.53(3) . . ?
Sn3 Fe1 Sn2 64.33(3) . . ?
Sn3 Fe1 Sn4 66.12(3) . . ?
Sn3 Fe1 Sn6 120.36(4) . . ?
Sn3 Fe1 Sn7 119.64(4) . . ?
Sn3 Fe1 Sn9 66.56(3) . . ?
Sn6 Fe1 Sn4 116.07(4) . . ?
Sn7 Fe1 Sn2 65.99(3) . . ?
Sn7 Fe1 Sn4 173.88(4) . . ?
Sn7 Fe1 Sn6 63.63(2) . . ?
Sn7 Fe1 Sn9 115.72(4) . . ?
Sn8 Fe1 Sn1 119.37(4) . . ?
Sn8 Fe1 Sn2 64.82(3) . . ?
Sn8 Fe1 Sn3 64.64(3) . . ?
Sn8 Fe1 Sn4 118.74(4) . . ?
Sn8 Fe1 Sn6 119.17(4) . . ?
Sn8 Fe1 Sn7 64.61(3) . . ?
Sn8 Fe1 Sn9 64.72(3) . . ?
Sn9 Fe1 Sn2 120.24(4) . . ?
Sn9 Fe1 Sn4 63.73(3) . . ?
Sn9 Fe1 Sn6 172.78(4) . . ?
Fe2 Fe1 Sn1 115.89(4) 2_753 . ?
Fe2 Fe1 Sn1 115.39(5) . . ?
Fe2 Fe1 Sn2 117.06(4) 2_753 . ?
Fe2 Fe1 Sn2 178.78(5) . . ?
Fe2 Fe1 Sn3 116.74(4) . . ?
Fe2 Fe1 Sn3 178.53(5) 2_753 . ?
Fe2 Fe1 Sn4 60.65(3) . . ?
Fe2 Fe1 Sn4 113.02(4) 2_753 . ?
Fe2 Fe1 Sn6 61.04(3) 2_753 . ?
Fe2 Fe1 Sn6 112.26(4) . . ?
Fe2 Fe1 Sn7 113.47(5) . . ?
Fe2 Fe1 Sn7 61.17(3) 2_753 . ?
Fe2 Fe1 Sn8 115.30(5) 2_753 . ?
Fe2 Fe1 Sn8 116.04(4) . . ?
Fe2 Fe1 Sn9 112.02(4) 2_753 . ?
Fe2 Fe1 Sn9 60.96(3) . . ?
Fe2 Fe1 Fe2 61.87(5) 2_753 . ?
Sn4 Fe2 Sn5 133.80(4) . 2_753 ?
Sn4 Fe2 Sn5 73.14(3) . . ?
Sn4 Fe2 Sn6 128.26(4) . 2_753 ?
Sn4 Fe2 Sn7 90.98(4) . 2_753 ?
Sn4 Fe2 Sn9 67.95(3) . . ?
Sn5 Fe2 Sn5 125.62(4) . 2_753 ?
Sn5 Fe2 Sn7 73.47(3) . 2_753 ?
Sn6 Fe2 Sn5 72.11(3) 2_753 2_753 ?
Sn6 Fe2 Sn5 134.63(4) 2_753 . ?
Sn6 Fe2 Sn7 67.50(3) 2_753 2_753 ?
Sn7 Fe2 Sn5 133.01(4) 2_753 2_753 ?
Sn9 Fe2 Sn5 134.37(4) . . ?
Sn9 Fe2 Sn5 72.13(3) . 2_753 ?
Sn9 Fe2 Sn6 89.23(3) . 2_753 ?
Sn9 Fe2 Sn7 128.76(4) . 2_753 ?
Fe1 Fe2 Sn4 67.68(4) . . ?
Fe1 Fe2 Sn4 147.07(5) 2_753 . ?
Fe1 Fe2 Sn5 75.89(4) 2_753 2_753 ?
Fe1 Fe2 Sn5 76.54(4) . . ?
Fe1 Fe2 Sn5 76.28(4) . 2_753 ?
Fe1 Fe2 Sn5 76.95(4) 2_753 . ?
Fe1 Fe2 Sn6 67.39(4) 2_753 2_753 ?
Fe1 Fe2 Sn6 145.27(5) . 2_753 ?
Fe1 Fe2 Sn7 147.22(5) . 2_753 ?
Fe1 Fe2 Sn7 67.25(4) 2_753 2_753 ?
Fe1 Fe2 Sn9 144.97(5) 2_753 . ?
Fe1 Fe2 Sn9 67.39(4) . . ?
Fe1 Fe2 Fe1 118.13(5) 2_753 . ?
Fe1 Fe2 Fe2 59.05(5) . 2_753 ?
Fe1 Fe2 Fe2 59.07(5) 2_753 2_753 ?
Fe2 Fe2 Sn4 116.54(6) 2_753 . ?
Fe2 Fe2 Sn5 62.11(4) 2_753 2_753 ?
Fe2 Fe2 Sn5 63.51(4) 2_753 . ?
Fe2 Fe2 Sn6 115.18(6) 2_753 2_753 ?
Fe2 Fe2 Sn7 116.21(6) 2_753 2_753 ?
Fe2 Fe2 Sn9 114.98(6) 2_753 . ?
O1 K1 O2 59.68(19) . . ?
O1 K1 O4 99.3(2) . . ?
O1 K1 N1 60.6(2) . . ?
O1 K1 N2 119.1(2) . . ?
O2 K1 N1 119.3(2) . . ?
O2 K1 N2 60.1(2) . . ?
O3 K1 O1 138.87(19) . . ?
O3 K1 O2 98.81(19) . . ?
O3 K1 O4 59.72(19) . . ?
O3 K1 N1 119.6(2) . . ?
O3 K1 N2 59.9(2) . . ?
O4 K1 O2 120.8(2) . . ?
O4 K1 N1 60.7(2) . . ?
O4 K1 N2 118.6(2) . . ?
O5 K1 O1 96.91(19) . . ?
O5 K1 O2 136.2(2) . . ?
O5 K1 O3 119.44(19) . . ?
O5 K1 O4 97.8(2) . . ?
O5 K1 O6 60.5(2) . . ?
O5 K1 N1 60.7(2) . . ?
O5 K1 N2 120.4(2) . . ?
O6 K1 O1 118.7(2) . . ?
O6 K1 O2 96.7(2) . . ?
O6 K1 O3 97.0(2) . . ?
O6 K1 O4 137.0(2) . . ?
O6 K1 N1 120.4(2) . . ?
O6 K1 N2 60.7(2) . . ?
N1 K1 N2 178.9(2) . . ?
O7 K2 O9 111.5(2) . . ?
O7 K2 O10 97.0(2) . . ?
O7 K2 O11 97.9(2) . . ?
O7 K2 O12 140.7(2) . . ?
O7 K2 N3 60.9(3) . . ?
O7 K2 N4 120.6(3) . . ?
O8 K2 O7 60.4(2) . . ?
O8 K2 O9 95.0(2) . . ?
O8 K2 O10 139.1(2) . . ?
O8 K2 O11 117.00(19) . . ?
O8 K2 O12 98.8(2) . . ?
O8 K2 N3 120.0(3) . . ?
O8 K2 N4 61.7(3) . . ?
O9 K2 N3 117.1(2) . . ?
O9 K2 N4 61.5(2) . . ?
O10 K2 O9 59.84(19) . . ?
O10 K2 O11 98.6(2) . . ?
O10 K2 N3 59.8(2) . . ?
O10 K2 N4 118.4(2) . . ?
O11 K2 O9 144.6(2) . . ?
O11 K2 N3 60.8(2) . . ?
O11 K2 N4 119.5(2) . . ?
O12 K2 O9 102.76(19) . . ?
O12 K2 O10 117.0(2) . . ?
O12 K2 O11 60.0(2) . . ?
O12 K2 N3 118.9(2) . . ?
O12 K2 N4 60.9(2) . . ?
N4 K2 N3 178.1(3) . . ?
C2 O1 K1 116.8(6) . . ?
C2 O1 C3 111.4(8) . . ?
C3 O1 K1 117.2(5) . . ?
C4 O2 K1 112.6(6) . . ?
C4 O2 C5 111.5(9) . . ?
C5 O2 K1 116.9(6) . . ?
C8 O3 K1 119.0(6) . . ?
C9 O3 K1 117.2(5) . . ?
C9 O3 C8 109.9(7) . . ?
C10 O4 K1 113.2(5) . . ?
C10 O4 C11 109.7(8) . . ?
C11 O4 K1 116.8(6) . . ?
C14 O5 K1 116.9(5) . . ?
C14 O5 C15 112.9(8) . . ?
C15 O5 K1 112.6(5) . . ?
C16 O6 K1 114.9(6) . . ?
C16 O6 C17 112.3(8) . . ?
C17 O6 K1 117.3(6) . . ?
C20 O7 K2 119.5(7) . . ?
C20 O7 C21 110.0(9) . . ?
C21 O7 K2 113.9(6) . . ?
C22 O8 K2 116.8(7) . . ?
C22 O8 C23 111.9(10) . . ?
C23 O8 K2 117.0(7) . . ?
C26 O9 K2 112.8(5) . . ?
C27 O9 K2 113.3(6) . . ?
C27 O9 C26 107.0(9) . . ?
C28 O10 K2 119.3(8) . . ?
C29 O10 K2 121.7(8) . . ?
C29 O10 C28 112.1(11) . . ?
C32 O11 K2 116.6(5) . . ?
C33 O11 K2 112.9(6) . . ?
C33 O11 C32 111.7(8) . . ?
C34 O12 K2 115.4(5) . . ?
C35 O12 K2 118.5(7) . . ?
C35 O12 C34 112.9(8) . . ?
C1 N1 K1 109.0(6) . . ?
C12 N1 K1 108.3(6) . . ?
C12 N1 C1 108.9(9) . . ?
C12 N1 C13 112.0(9) . . ?
C13 N1 K1 108.4(6) . . ?
C13 N1 C1 110.1(8) . . ?
C6 N2 K1 108.3(6) . . ?
C6 N2 C7 109.8(9) . . ?
C7 N2 K1 109.0(6) . . ?
C18 N2 K1 108.5(6) . . ?
C18 N2 C6 109.9(9) . . ?
C18 N2 C7 111.4(9) . . ?
C19 N3 K2 108.0(6) . . ?
C19 N3 C31 109.4(9) . . ?
C30 N3 K2 109.4(6) . . ?
C30 N3 C19 111.8(9) . . ?
C30 N3 C31 109.8(9) . . ?
C31 N3 K2 108.4(5) . . ?
C24 N4 K2 108.4(6) . . ?
C25 N4 K2 109.3(6) . . ?
C25 N4 C24 110.5(9) . . ?
C25 N4 C36 109.0(9) . . ?
C36 N4 K2 108.8(7) . . ?
C36 N4 C24 110.8(10) . . ?
C37 N5 C38 124.0(14) . . ?
C39 N5 C37 120.2(14) . . ?
C39 N5 C38 115.6(13) . . ?
N1 C1 C2 113.5(8) . . ?
O1 C2 C1 110.2(9) . . ?
O1 C3 C4 108.0(8) . . ?
O2 C4 C3 109.4(10) . . ?
O2 C5 C6 110.4(9) . . ?
C5 C6 N2 114.4(9) . . ?
C8 C7 N2 114.4(9) . . ?
O3 C8 C7 108.6(8) . . ?
O3 C9 C10 109.5(8) . . ?
O4 C10 C9 107.8(8) . . ?
O4 C11 C12 108.1(9) . . ?
N1 C12 C11 114.0(9) . . ?
C14 C13 N1 113.8(9) . . ?
O5 C14 C13 110.1(8) . . ?
O5 C15 C16 109.2(9) . . ?
O6 C16 C15 108.8(10) . . ?
O6 C17 C18 110.2(9) . . ?
N2 C18 C17 113.8(9) . . ?
N3 C19 C20 115.2(8) . . ?
O7 C20 C19 108.6(8) . . ?
O7 C21 C22 110.3(9) . . ?
O8 C22 C21 109.1(10) . . ?
O8 C23 C24 110.7(9) . . ?
C23 C24 N4 114.0(9) . . ?
C26 C25 N4 115.2(10) . . ?
O9 C26 C25 110.1(9) . . ?
O9 C27 C28 115.2(12) . . ?
O10 C28 C27 113.4(13) . . ?
O10 C29 C30 117.5(13) . . ?
N3 C30 C29 116.7(10) . . ?
C32 C31 N3 113.8(9) . . ?
O11 C32 C31 110.4(9) . . ?
O11 C33 C34 109.8(8) . . ?
O12 C34 C33 111.0(9) . . ?
O12 C35 C36 109.6(9) . . ?
C35 C36 N4 113.4(10) . . ?
O13 C39 N5 125.8(17) . . ?
C42 N6 C40 121(2) . . ?
C41 N6 C42 132(2) . . ?
C41 N6 C40 107(2) . . ?
O14 C42 N6 117(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
Sn1 Sn2 3.0355(7) . ?
Sn1 Sn3 3.0562(7) . ?
Sn1 Sn4 3.0721(7) . ?
Sn1 Sn6 3.0459(7) . ?
Sn1 Fe1 2.8349(11) . ?
Sn2 Sn3 3.0436(7) . ?
Sn2 Sn6 3.1420(7) . ?
Sn2 Sn7 3.1176(7) . ?
Sn2 Sn8 3.0544(7) . ?
Sn2 Fe1 2.8638(11) . ?
Sn3 Sn4 3.1206(7) . ?
Sn3 Sn8 3.0412(7) . ?
Sn3 Sn9 3.1361(7) . ?
Sn3 Fe1 2.8535(11) . ?
Sn4 Sn5 3.2291(7) . ?
Sn4 Sn9 3.0244(7) . ?
Sn4 Fe1 2.8672(11) . ?
Sn4 Fe2 2.7017(12) . ?
Sn5 Sn6 3.2179(7) . ?
Sn5 Sn7 3.2511(7) 2_753 ?
Sn5 Sn9 3.2158(7) 2_753 ?
Sn5 Fe2 2.7522(12) 2_753 ?
Sn5 Fe2 2.7176(12) . ?
Sn6 Sn7 3.0184(7) . ?
Sn6 Fe1 2.8645(11) . ?
Sn6 Fe2 2.7149(11) 2_753 ?
Sn7 Sn5 3.2512(7) 2_753 ?
Sn7 Sn8 3.0441(7) . ?
Sn7 Fe1 2.8613(11) . ?
Sn7 Fe2 2.7182(11) 2_753 ?
Sn8 Sn9 3.0488(7) . ?
Sn8 Fe1 2.8346(11) . ?
Sn9 Sn5 3.2157(7) 2_753 ?
Sn9 Fe1 2.8617(11) . ?
Sn9 Fe2 2.7103(11) . ?
Fe1 Fe2 2.4309(14) 2_753 ?
Fe1 Fe2 2.4314(14) . ?
Fe2 Sn5 2.7521(12) 2_753 ?
Fe2 Sn6 2.7150(11) 2_753 ?
Fe2 Sn7 2.7182(11) 2_753 ?
Fe2 Fe1 2.4309(14) 2_753 ?
Fe2 Fe2 2.500(2) 2_753 ?
K1 O1 2.822(6) . ?
K1 O2 2.867(6) . ?
K1 O3 2.813(6) . ?
K1 O4 2.836(6) . ?
K1 O5 2.806(6) . ?
K1 O6 2.807(6) . ?
K1 N1 2.999(7) . ?
K1 N2 3.017(8) . ?
K2 O7 2.794(6) . ?
K2 O8 2.790(6) . ?
K2 O9 2.868(6) . ?
K2 O10 2.819(7) . ?
K2 O11 2.859(6) . ?
K2 O12 2.800(6) . ?
K2 N3 2.989(7) . ?
K2 N4 2.922(8) . ?
O1 C2 1.404(14) . ?
O1 C3 1.446(12) . ?
O2 C4 1.413(12) . ?
O2 C5 1.427(12) . ?
O3 C8 1.430(12) . ?
O3 C9 1.403(12) . ?
O4 C10 1.436(12) . ?
O4 C11 1.448(13) . ?
O5 C14 1.437(13) . ?
O5 C15 1.459(12) . ?
O6 C16 1.404(13) . ?
O6 C17 1.434(13) . ?
O7 C20 1.411(15) . ?
O7 C21 1.444(14) . ?
O8 C22 1.390(15) . ?
O8 C23 1.448(15) . ?
O9 C26 1.419(11) . ?
O9 C27 1.395(13) . ?
O10 C28 1.356(18) . ?
O10 C29 1.318(17) . ?
O11 C32 1.436(13) . ?
O11 C33 1.426(12) . ?
O12 C34 1.422(12) . ?
O12 C35 1.404(15) . ?
O13 C39 1.28(2) . ?
N1 C1 1.487(13) . ?
N1 C12 1.463(14) . ?
N1 C13 1.485(14) . ?
N2 C6 1.484(12) . ?
N2 C7 1.494(15) . ?
N2 C18 1.457(14) . ?
N3 C19 1.461(16) . ?
N3 C30 1.454(14) . ?
N3 C31 1.491(12) . ?
N4 C24 1.491(17) . ?
N4 C25 1.475(12) . ?
N4 C36 1.478(16) . ?
N5 C37 1.41(2) . ?
N5 C38 1.60(3) . ?
N5 C39 1.358(19) . ?
C1 C2 1.490(16) . ?
C3 C4 1.511(19) . ?
C5 C6 1.459(17) . ?
C7 C8 1.471(17) . ?
C9 C10 1.510(16) . ?
C11 C12 1.500(17) . ?
C13 C14 1.457(18) . ?
C15 C16 1.470(18) . ?
C17 C18 1.497(16) . ?
C19 C20 1.52(2) . ?
C21 C22 1.49(2) . ?
C23 C24 1.45(2) . ?
C25 C26 1.459(17) . ?
C27 C28 1.484(9) . ?
C29 C30 1.469(18) . ?
C31 C32 1.471(19) . ?
C33 C34 1.451(17) . ?
C35 C36 1.478(17) . ?
N6 C42 1.258(19) . ?
N6 C40 1.43(4) . ?
N6 C41 1.22(3) . ?
O14 C42 1.24(2) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.038 0.259 0.744 7.3 0.7 ?
2 -0.037 0.741 0.256 7.3 0.0 ?
3 0.500 0.500 0.500 163.3 47.1 ?
