#------------------------------------------------------------------------------
#$Date: 2024-04-05 00:48:58 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 290847 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/10/1571070.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_1571070
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         'Fe4 Sn18, 4(C18 H36 K N2 O6), 4(C5 H5 N)'
_chemical_formula_sum            'C92 H164 Fe4 K4 N12 O24 Sn18'
_chemical_formula_weight         4338.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-09-10
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2022-09-10 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.6780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.30740(10)
_cell_length_b                   27.4645(2)
_cell_length_c                   18.80560(10)
_cell_measurement_reflns_used    17015
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      75.5710
_cell_measurement_theta_min      4.0440
_cell_volume                     6913.54(9)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_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      8.00  39.00   0.50    1.00    --    0.00  82.00  90.00   62
  2  ω    -35.00   3.00   0.50    1.00    --    0.00  82.00  90.00   76
  3  ω    -36.00  39.00   0.50    1.00    --    0.00  82.00-120.00  150
  4  ω    -12.00  14.00   0.50    1.00    --    0.00  82.00 -60.00   52
  5  ω    -34.00  33.00   0.50    1.00    --    0.00  82.00   0.00  134
  6  ω     21.00 131.00   0.50    2.50    --  101.30 -77.00  60.00  220
  7  ω     13.00 129.00   0.50    2.50    --  101.30 -57.00  60.00  232
  8  ω     99.00 129.00   0.50    2.50    --  101.30  57.00-180.00   60
  9  ω     78.00 175.00   0.50    2.50    --  101.30  57.00 -60.00  194
 10  ω     83.00 156.00   0.50    2.50    --  101.30  82.00-180.00  146
 11  ω     83.00 172.00   0.50    2.50    --  101.30  38.00 -90.00  178
;
_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      -0.0982903000
_diffrn_orient_matrix_UB_12      0.0211951000
_diffrn_orient_matrix_UB_13      -0.0557192000
_diffrn_orient_matrix_UB_21      -0.0525897000
_diffrn_orient_matrix_UB_22      -0.0490222000
_diffrn_orient_matrix_UB_23      -0.0005118000
_diffrn_orient_matrix_UB_31      -0.0288732000
_diffrn_orient_matrix_UB_32      0.0170957000
_diffrn_orient_matrix_UB_33      0.0674933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34230
_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         3.673
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    30.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64471
_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    2.084
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.954
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         12283
_refine_ls_number_restraints     2094
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10383
_reflns_number_total             12283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00165f2.cif
_cod_data_source_block           fe4sn18
_cod_depositor_comments
'Adding full bibliography for 1571069--1571071.cif.'
_cod_database_code               1571070
_shelx_shelxl_version_number     2018/3
_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   0.172
_shelx_estimated_absorpt_t_min   0.111
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Sn1A \\sim Sn5A \\sim Sn6A: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
Uanis(Sn1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Sn1A) \\sim Ueq, Uanis(Sn2A) \\sim Ueq, Uanis(Sn6A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(Sn2A)=Sof(Sn1A)=Sof(Sn6A)=Sof(Sn7A)=Sof(Sn9A)=Sof(Sn5A)=1-FVAR(1)
 Sof(Sn1)=Sof(Sn2)=Sof(Sn5)=Sof(Sn6)=Sof(Sn7)=Sof(Sn9)=FVAR(1)
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:
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46)
;
_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 1.434
_oxdiff_exptl_absorpt_empirical_full_min 0.566
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn -0.00442(3) 0.99244(2) 0.72742(2) 0.01711(11) Uani 0.9681(9) 1 d . U P A
1
Sn2 Sn 0.20713(5) 0.96158(2) 0.75070(3) 0.01369(13) Uani 0.9681(9) 1 d . U P A 1
Sn3 Sn 0.03547(3) 0.88737(2) 0.69715(2) 0.01787(9) Uani 1 1 d . U . . .
Sn4 Sn -0.14913(3) 0.94299(2) 0.58529(2) 0.01892(10) Uani 1 1 d . U . . .
Sn5 Sn -0.09938(3) 1.05290(2) 0.55037(3) 0.01642(11) Uani 0.9681(9) 1 d . U P A
1
Sn6 Sn 0.12448(3) 1.05848(2) 0.66791(2) 0.01505(10) Uani 0.9681(9) 1 d . U P A 1
Sn7 Sn 0.25025(3) 0.99354(2) 0.60517(2) 0.01442(10) Uani 0.9681(9) 1 d . U P A 1
Sn8 Sn 0.19601(3) 0.88903(2) 0.62794(2) 0.01704(9) Uani 1 1 d . U . . .
Sn9 Sn -0.02437(3) 0.87755(2) 0.52283(2) 0.01599(10) Uani 0.9681(9) 1 d . U P A
1
Fe1 Fe 0.05530(6) 0.96523(3) 0.60419(4) 0.01082(17) Uani 1 1 d . U . . .
Fe2 Fe -0.07074(6) 0.97039(3) 0.47883(4) 0.01242(18) Uani 1 1 d . U . . .
K1 K 0.21241(8) 0.65752(4) 0.42706(6) 0.0147(2) Uani 1 1 d . U . . .
K2 K 0.31990(8) 0.87197(4) 0.12149(6) 0.0149(2) Uani 1 1 d . U . . .
O1 O 0.2327(3) 0.59117(15) 0.5457(2) 0.0214(9) Uani 1 1 d . U . . .
O2 O 0.0871(3) 0.57387(14) 0.4004(2) 0.0198(8) Uani 1 1 d . U . . .
O3 O 0.0651(3) 0.73138(13) 0.38022(19) 0.0165(8) Uani 1 1 d . U . . .
O4 O 0.2376(3) 0.74432(15) 0.5098(2) 0.0215(9) Uani 1 1 d . U . . .
O5 O 0.4127(3) 0.65164(15) 0.4327(2) 0.0232(9) Uani 1 1 d . U . . .
O6 O 0.2485(3) 0.65331(14) 0.2907(2) 0.0199(8) Uani 1 1 d . U . . .
O7 O 0.2417(3) 0.83783(15) 0.2329(2) 0.0281(10) Uani 1 1 d . U . . .
O8 O 0.3023(3) 0.77098(14) 0.1431(2) 0.0243(9) Uani 1 1 d . U . . .
O9 O 0.1898(3) 0.87836(14) -0.0320(2) 0.0178(8) Uani 1 1 d . U . . .
O10 O 0.1902(3) 0.95429(14) 0.0691(2) 0.0192(8) Uani 1 1 d . U . . .
O11 O 0.4853(3) 0.92163(14) 0.2187(2) 0.0222(9) Uani 1 1 d . U . . .
O12 O 0.5034(3) 0.86958(15) 0.0939(2) 0.0202(8) Uani 1 1 d . U . . .
N1 N 0.3854(3) 0.66911(19) 0.5788(3) 0.0236(11) Uani 1 1 d . U . . .
N2 N 0.0404(3) 0.64707(16) 0.2777(2) 0.0155(9) Uani 1 1 d . U . . .
N3 N 0.2901(4) 0.94290(18) 0.2333(3) 0.0221(11) Uani 1 1 d . U . . .
N4 N 0.3455(3) 0.80131(18) 0.0100(3) 0.0205(10) Uani 1 1 d . U . . .
N5 N 0.2495(4) 0.72566(18) 0.7671(3) 0.0263(11) Uani 1 1 d . U . . .
N6 N 0.5080(5) 0.8232(3) 0.4930(4) 0.0491(16) Uani 1 1 d . U . . .
C1 C 0.3676(5) 0.6355(3) 0.6341(3) 0.0308(14) Uani 1 1 d . U . . .
H1A H 0.319642 0.650299 0.653325 0.037 Uiso 1 1 calc R U . . .
H1B H 0.429632 0.631342 0.676773 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3297(4) 0.5865(2) 0.6024(3) 0.0280(14) Uani 1 1 d . U . . .
H2A H 0.374968 0.572055 0.580243 0.034 Uiso 1 1 calc R U . . .
H2B H 0.326608 0.565346 0.642762 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1884(5) 0.5449(2) 0.5222(3) 0.0267(13) Uani 1 1 d . U . . .
H3A H 0.187820 0.526478 0.566007 0.032 Uiso 1 1 calc R U . . .
H3B H 0.227135 0.526854 0.497814 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0843(5) 0.5515(2) 0.4679(3) 0.0255(13) Uani 1 1 d . U . . .
H4A H 0.051205 0.520105 0.455810 0.031 Uiso 1 1 calc R U . . .
H4B H 0.046944 0.571719 0.490725 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0104(4) 0.5802(2) 0.3452(3) 0.0222(12) Uani 1 1 d . U . . .
H5A H -0.047185 0.603678 0.363629 0.027 Uiso 1 1 calc R U . . .
H5B H -0.046201 0.549549 0.336891 0.027 Uiso 1 1 calc R U . . .
C6 C -0.0034(4) 0.5977(2) 0.2723(3) 0.0189(12) Uani 1 1 d . U . . .
H6A H 0.037118 0.575078 0.256133 0.023 Uiso 1 1 calc R U . . .
H6B H -0.069725 0.597963 0.233788 0.023 Uiso 1 1 calc R U . . .
C7 C -0.0372(4) 0.6837(2) 0.2750(3) 0.0204(12) Uani 1 1 d . U . . .
H7A H -0.074370 0.672345 0.306105 0.024 Uiso 1 1 calc R U . . .
H7B H -0.083616 0.686398 0.223154 0.024 Uiso 1 1 calc R U . . .
C8 C 0.0046(4) 0.7333(2) 0.3023(3) 0.0180(11) Uani 1 1 d . U . . .
H8A H 0.044119 0.744557 0.272915 0.022 Uiso 1 1 calc R U . . .
H8B H -0.049619 0.756174 0.295053 0.022 Uiso 1 1 calc R U . . .
C9 C 0.1002(4) 0.7785(2) 0.4087(3) 0.0195(12) Uani 1 1 d . U . . .
H9A H 0.044351 0.800823 0.397357 0.023 Uiso 1 1 calc R U . . .
H9B H 0.145281 0.790524 0.384485 0.023 Uiso 1 1 calc R U . . .
C10 C 0.1537(4) 0.7757(2) 0.4931(3) 0.0238(13) Uani 1 1 d . U . . .
H10A H 0.175612 0.807954 0.512982 0.029 Uiso 1 1 calc R U . . .
H10B H 0.108623 0.763506 0.517183 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2891(5) 0.7415(3) 0.5904(3) 0.0294(14) Uani 1 1 d . U . . .
H11A H 0.251382 0.721687 0.613480 0.035 Uiso 1 1 calc R U . . .
H11B H 0.296590 0.773814 0.612619 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3904(5) 0.7191(3) 0.6048(4) 0.0319(15) Uani 1 1 d . U . . .
H12A H 0.425712 0.738497 0.579177 0.038 Uiso 1 1 calc R U . . .
H12B H 0.428527 0.720205 0.658829 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4797(4) 0.6559(3) 0.5671(3) 0.0286(14) Uani 1 1 d . U . . .
H13A H 0.485053 0.620660 0.566559 0.034 Uiso 1 1 calc R U . . .
H13B H 0.535796 0.668001 0.609515 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4858(4) 0.6757(2) 0.4949(3) 0.0273(13) Uani 1 1 d . U . . .
H14A H 0.473197 0.710516 0.491964 0.033 Uiso 1 1 calc R U . . .
H14B H 0.551937 0.670214 0.493264 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4219(5) 0.6644(2) 0.3618(3) 0.0278(13) Uani 1 1 d . U . . .
H15A H 0.488642 0.656717 0.363006 0.033 Uiso 1 1 calc R U . . .
H15B H 0.410999 0.699040 0.352848 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3469(4) 0.6367(2) 0.2997(3) 0.0270(13) Uani 1 1 d . U . . .
H16A H 0.359127 0.641248 0.252554 0.032 Uiso 1 1 calc R U . . .
H16B H 0.352642 0.602187 0.311713 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1745(4) 0.6313(2) 0.2269(3) 0.0208(12) Uani 1 1 d . U . . .
H17A H 0.170696 0.596679 0.236039 0.025 Uiso 1 1 calc R U . . .
H17B H 0.192281 0.635274 0.182054 0.025 Uiso 1 1 calc R U . . .
C18 C 0.0752(4) 0.6547(2) 0.2143(3) 0.0211(12) Uani 1 1 d . U . . .
H18A H 0.080465 0.689346 0.206763 0.025 Uiso 1 1 calc R U . . .
H18B H 0.026271 0.641448 0.168396 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2306(5) 0.9200(2) 0.2735(4) 0.0320(14) Uani 1 1 d . U . . .
H19A H 0.160923 0.920293 0.240590 0.038 Uiso 1 1 calc R U . . .
H19B H 0.236441 0.939416 0.317985 0.038 Uiso 1 1 calc R U . . .
C20 C 0.2603(6) 0.8685(3) 0.2984(4) 0.0366(15) Uani 1 1 d . U . . .
H20A H 0.330684 0.867320 0.329516 0.044 Uiso 1 1 calc R U . . .
H20B H 0.222336 0.856814 0.328690 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2696(5) 0.7890(2) 0.2549(4) 0.0329(15) Uani 1 1 d . U . . .
H21A H 0.235277 0.777582 0.287972 0.039 Uiso 1 1 calc R U . . .
H21B H 0.340939 0.787254 0.282768 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2431(5) 0.7576(2) 0.1864(4) 0.0310(14) Uani 1 1 d . U . . .
H22A H 0.254858 0.723718 0.201380 0.037 Uiso 1 1 calc R U . . .
H22B H 0.172916 0.761510 0.156098 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2864(5) 0.7388(2) 0.0793(4) 0.0312(14) Uani 1 1 d . U . . .
H23A H 0.218393 0.741921 0.043884 0.037 Uiso 1 1 calc R U . . .
H23B H 0.296894 0.705272 0.096722 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3581(5) 0.7518(2) 0.0410(3) 0.0270(13) Uani 1 1 d . U . . .
H24A H 0.425603 0.748432 0.077215 0.032 Uiso 1 1 calc R U . . .
H24B H 0.350231 0.728949 -0.000007 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2552(4) 0.8034(2) -0.0599(3) 0.0216(12) Uani 1 1 d . U . . .
H25A H 0.201034 0.786579 -0.050539 0.026 Uiso 1 1 calc R U . . .
H25B H 0.268703 0.786180 -0.100298 0.026 Uiso 1 1 calc R U . . .
C26 C 0.2217(4) 0.8544(2) -0.0864(3) 0.0208(12) Uani 1 1 d . U . . .
H26A H 0.276468 0.872297 -0.093116 0.025 Uiso 1 1 calc R U . . .
H26B H 0.167179 0.853246 -0.135027 0.025 Uiso 1 1 calc R U . . .
C27 C 0.1550(5) 0.9259(2) -0.0575(3) 0.0230(12) Uani 1 1 d . U . . .
H27A H 0.103667 0.924146 -0.107599 0.028 Uiso 1 1 calc R U . . .
H27B H 0.209666 0.945420 -0.061211 0.028 Uiso 1 1 calc R U . . .
C28 C 0.1135(4) 0.9494(2) -0.0035(3) 0.0212(12) Uani 1 1 d . U . . .
H28A H 0.086795 0.981187 -0.022534 0.025 Uiso 1 1 calc R U . . .
H28B H 0.059566 0.929658 0.000892 0.025 Uiso 1 1 calc R U . . .
C29 C 0.1532(5) 0.9778(2) 0.1221(3) 0.0243(13) Uani 1 1 d . U . . .
H29A H 0.104443 0.957144 0.132317 0.029 Uiso 1 1 calc R U . . .
H29B H 0.120974 1.008268 0.100918 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2399(5) 0.9873(2) 0.1945(3) 0.0223(12) Uani 1 1 d . U . . .
H30A H 0.288364 1.007421 0.182861 0.027 Uiso 1 1 calc R U . . .
H30B H 0.216102 1.005516 0.228873 0.027 Uiso 1 1 calc R U . . .
C31 C 0.3889(5) 0.9558(3) 0.2876(3) 0.0334(15) Uani 1 1 d . U . . .
H31A H 0.412797 0.929435 0.323708 0.040 Uiso 1 1 calc R U . . .
H31B H 0.382407 0.984499 0.315596 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4653(5) 0.9659(2) 0.2513(4) 0.0344(15) Uani 1 1 d . U . . .
H32A H 0.440371 0.990456 0.212073 0.041 Uiso 1 1 calc R U . . .
H32B H 0.526390 0.977989 0.289150 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5658(5) 0.9291(2) 0.1916(4) 0.0267(13) Uani 1 1 d . U . . .
H33A H 0.624649 0.940161 0.232803 0.032 Uiso 1 1 calc R U . . .
H33B H 0.547610 0.953884 0.152228 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5874(4) 0.8825(2) 0.1605(3) 0.0223(12) Uani 1 1 d . U . . .
H34A H 0.646827 0.885888 0.147293 0.027 Uiso 1 1 calc R U . . .
H34B H 0.599486 0.856999 0.198406 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5238(4) 0.8269(2) 0.0592(3) 0.0243(13) Uani 1 1 d . U . . .
H35A H 0.539146 0.800044 0.095101 0.029 Uiso 1 1 calc R U . . .
H35B H 0.580973 0.832254 0.043936 0.029 Uiso 1 1 calc R U . . .
C36 C 0.4331(4) 0.8146(2) -0.0095(3) 0.0247(13) Uani 1 1 d . U . . .
H36A H 0.416341 0.842386 -0.043415 0.030 Uiso 1 1 calc R U . . .
H36B H 0.449379 0.787662 -0.036424 0.030 Uiso 1 1 calc R U . . .
C37 C 0.2639(5) 0.6907(2) 0.8195(3) 0.0272(13) Uani 1 1 d . U . . .
H37 H 0.324672 0.674284 0.835757 0.033 Uiso 1 1 calc R U . . .
C38 C 0.1933(5) 0.6775(2) 0.8509(4) 0.0316(15) Uani 1 1 d . U . . .
H38 H 0.205798 0.652565 0.886456 0.038 Uiso 1 1 calc R U . . .
C39 C 0.1046(5) 0.7023(2) 0.8278(4) 0.0331(15) Uani 1 1 d . U . . .
H39 H 0.055944 0.694579 0.848139 0.040 Uiso 1 1 calc R U . . .
C40 C 0.0878(5) 0.7387(2) 0.7746(4) 0.0304(14) Uani 1 1 d . U . . .
H40 H 0.027889 0.755872 0.758512 0.037 Uiso 1 1 calc R U . . .
C41 C 0.1619(5) 0.7492(2) 0.7456(3) 0.0263(13) Uani 1 1 d . U . . .
H41 H 0.150411 0.773759 0.709419 0.032 Uiso 1 1 calc R U . . .
C42 C 0.4141(6) 0.8340(3) 0.4918(4) 0.0477(19) Uani 1 1 d . U . . .
H42 H 0.368247 0.808783 0.484360 0.057 Uiso 1 1 calc R U . . .
C43 C 0.3842(6) 0.8805(3) 0.5012(4) 0.0473(19) Uani 1 1 d . U . . .
H43 H 0.319971 0.886338 0.500684 0.057 Uiso 1 1 calc R U . . .
C44 C 0.4502(7) 0.9176(4) 0.5112(4) 0.058(2) Uani 1 1 d . U . . .
H44 H 0.431827 0.949417 0.517110 0.070 Uiso 1 1 calc R U . . .
C45 C 0.5434(6) 0.9075(3) 0.5123(4) 0.052(2) Uani 1 1 d . U . . .
H45 H 0.589941 0.932340 0.519306 0.062 Uiso 1 1 calc R U . . .
C46 C 0.5687(6) 0.8608(3) 0.5032(4) 0.0442(18) Uani 1 1 d . U . . .
H46 H 0.633194 0.854961 0.504276 0.053 Uiso 1 1 calc R U . . .
Sn2A Sn 0.2002(18) 0.9567(9) 0.7712(12) 0.022(3) Uani 0.0319(9) 1 d . U P A 2
Sn1A Sn -0.0077(9) 0.9777(5) 0.7629(9) 0.021(2) Uani 0.0319(9) 1 d . U P A 2
Sn6A Sn 0.0953(9) 1.0548(4) 0.7001(7) 0.016(2) Uani 0.0319(9) 1 d . U P A 2
Sn7A Sn 0.1869(10) 1.0112(5) 0.5927(7) 0.023(3) Uani 0.0319(9) 1 d . U P A 2
Sn9A Sn -0.0280(8) 0.9038(6) 0.5155(6) 0.012(2) Uani 0.0319(9) 1 d . U P A 2
Sn5A Sn -0.1042(10) 1.0376(6) 0.5818(9) 0.024(3) Uani 0.0319(9) 1 d . U P A 2
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 61.015(16) . . ?
Sn2 Sn1 Sn4 109.639(17) . . ?
Sn2 Sn1 Sn6 61.192(16) . . ?
Sn3 Sn1 Sn4 61.848(12) . . ?
Sn3 Sn1 Sn6 108.476(15) . . ?
Sn4 Sn1 Sn6 104.615(16) . . ?
Fe1 Sn1 Sn2 57.976(19) . . ?
Fe1 Sn1 Sn3 57.701(18) . . ?
Fe1 Sn1 Sn4 58.398(18) . . ?
Fe1 Sn1 Sn6 57.623(19) . . ?
Sn1 Sn2 Sn3 59.683(16) . . ?
Sn1 Sn2 Sn6 60.099(17) . . ?
Sn1 Sn2 Sn7 106.897(19) . . ?
Sn3 Sn2 Sn6 106.60(2) . . ?
Sn3 Sn2 Sn7 106.275(19) . . ?
Sn6 Sn2 Sn7 58.598(14) . . ?
Sn8 Sn2 Sn1 107.18(2) . . ?
Sn8 Sn2 Sn3 59.358(16) . . ?
Sn8 Sn2 Sn6 105.998(17) . . ?
Sn8 Sn2 Sn7 59.301(14) . . ?
Fe1 Sn2 Sn1 57.77(2) . . ?
Fe1 Sn2 Sn3 57.16(2) . . ?
Fe1 Sn2 Sn6 57.17(2) . . ?
Fe1 Sn2 Sn7 57.53(2) . . ?
Fe1 Sn2 Sn8 57.67(2) . . ?
Sn1 Sn3 Sn2 59.302(16) . . ?
Sn1 Sn3 Sn4 59.490(12) . . ?
Sn1 Sn3 Sn9 106.360(16) . . ?
Sn2 Sn3 Sn4 106.454(17) . . ?
Sn2 Sn3 Sn9 107.158(16) . . ?
Sn4 Sn3 Sn9A 50.8(2) . . ?
Sn8 Sn3 Sn1 106.807(15) . . ?
Sn8 Sn3 Sn2 59.269(14) . . ?
Sn8 Sn3 Sn4 107.040(14) . . ?
Sn8 Sn3 Sn9 60.765(12) . . ?
Sn8 Sn3 Sn9A 61.0(2) . . ?
Sn9 Sn3 Sn4 58.574(13) . . ?
Fe1 Sn3 Sn1 57.69(2) . . ?
Fe1 Sn3 Sn2 57.345(19) . . ?
Fe1 Sn3 Sn4 57.518(18) . . ?
Fe1 Sn3 Sn8 57.694(19) . . ?
Fe1 Sn3 Sn9 57.557(19) . . ?
Fe1 Sn3 Sn2A 64.6(4) . . ?
Fe1 Sn3 Sn1A 72.8(3) . . ?
Fe1 Sn3 Sn9A 45.4(3) . . ?
Sn2A Sn3 Sn4 110.1(5) . . ?
Sn2A Sn3 Sn8 66.0(5) . . ?
Sn2A Sn3 Sn9A 106.6(4) . . ?
Sn1A Sn3 Sn4 67.5(3) . . ?
Sn1A Sn3 Sn8 118.4(3) . . ?
Sn1A Sn3 Sn2A 60.7(6) . . ?
Sn1A Sn3 Sn9A 107.7(4) . . ?
Sn1 Sn4 Sn3 58.663(12) . . ?
Sn1 Sn4 Sn5 68.422(14) . . ?
Sn3 Sn4 Sn5 113.533(15) . . ?
Sn9 Sn4 Sn1 106.905(15) . . ?
Sn9 Sn4 Sn3 60.079(12) . . ?
Sn9 Sn4 Sn5 105.815(15) . . ?
Fe1 Sn4 Sn1 56.947(18) . . ?
Fe1 Sn4 Sn3 56.127(18) . . ?
Fe1 Sn4 Sn5 62.571(18) . . ?
Fe1 Sn4 Sn9 57.698(19) . . ?
Fe2 Sn4 Sn1 101.08(2) . . ?
Fe2 Sn4 Sn3 99.21(2) . . ?
Fe2 Sn4 Sn5 54.08(2) . . ?
Fe2 Sn4 Sn9 55.25(2) . . ?
Fe2 Sn4 Fe1 50.89(2) . . ?
Fe2 Sn4 Sn9A 42.4(3) . . ?
Sn9A Sn4 Sn3 66.6(3) . . ?
Sn9A Sn4 Fe1 49.9(3) . . ?
Sn5A Sn4 Sn3 109.7(3) . . ?
Sn5A Sn4 Fe1 63.7(3) . . ?
Sn5A Sn4 Fe2 63.3(3) . . ?
Sn5A Sn4 Sn9A 99.9(4) . . ?
Sn4 Sn5 Sn7 71.867(12) . 3_576 ?
Sn4 Sn5 Sn9 146.729(17) . 3_576 ?
Sn6 Sn5 Sn4 98.270(16) . . ?
Sn6 Sn5 Sn7 146.639(16) . 3_576 ?
Sn6 Sn5 Sn9 72.480(14) . 3_576 ?
Sn7 Sn5 Sn9 98.035(17) 3_576 3_576 ?
Fe2 Sn5 Sn4 53.63(2) . . ?
Fe2 Sn5 Sn4 95.59(2) 3_576 . ?
Fe2 Sn5 Sn6 53.633(19) 3_576 . ?
Fe2 Sn5 Sn6 95.30(2) . . ?
Fe2 Sn5 Sn7 52.781(19) . 3_576 ?
Fe2 Sn5 Sn7 94.76(2) 3_576 3_576 ?
Fe2 Sn5 Sn9 52.78(2) 3_576 3_576 ?
Fe2 Sn5 Sn9 94.62(2) . 3_576 ?
Fe2 Sn5 Fe2 54.10(3) . 3_576 ?
Sn1 Sn6 Sn2 58.709(15) . . ?
Sn1 Sn6 Sn5 68.791(14) . . ?
Sn2 Sn6 Sn5 114.751(19) . . ?
Sn7 Sn6 Sn1 107.952(15) . . ?
Sn7 Sn6 Sn2 61.304(14) . . ?
Sn7 Sn6 Sn5 106.798(14) . . ?
Fe1 Sn6 Sn1 57.181(19) . . ?
Fe1 Sn6 Sn2 56.93(2) . . ?
Fe1 Sn6 Sn5 63.325(18) . . ?
Fe1 Sn6 Sn7 58.487(19) . . ?
Fe2 Sn6 Sn1 101.99(2) 3_576 . ?
Fe2 Sn6 Sn2 100.44(2) 3_576 . ?
Fe2 Sn6 Sn5 54.93(2) 3_576 . ?
Fe2 Sn6 Sn7 55.17(2) 3_576 . ?
Fe2 Sn6 Fe1 51.51(2) 3_576 . ?
Sn2 Sn7 Sn5 113.969(19) . 3_576 ?
Sn6 Sn7 Sn2 60.098(15) . . ?
Sn6 Sn7 Sn5 106.551(15) . 3_576 ?
Sn8 Sn7 Sn2 58.304(16) . . ?
Sn8 Sn7 Sn5 68.406(13) . 3_576 ?
Sn8 Sn7 Sn6 106.403(15) . . ?
Fe1 Sn7 Sn2 56.17(2) . . ?
Fe1 Sn7 Sn5 63.382(19) . 3_576 ?
Fe1 Sn7 Sn6 57.314(19) . . ?
Fe1 Sn7 Sn8 56.869(18) . . ?
Fe2 Sn7 Sn2 100.06(2) 3_576 . ?
Fe2 Sn7 Sn5 54.33(2) 3_576 3_576 ?
Fe2 Sn7 Sn6 55.91(2) 3_576 . ?
Fe2 Sn7 Sn8 101.09(2) 3_576 . ?
Fe2 Sn7 Fe1 51.30(2) 3_576 . ?
Sn2 Sn8 Sn3 61.372(16) . . ?
Sn2 Sn8 Sn7 62.395(15) . . ?
Sn2 Sn8 Sn9 108.888(18) . . ?
Sn3 Sn8 Sn7 110.255(15) . . ?
Sn3 Sn8 Sn9 60.894(12) . . ?
Sn3 Sn8 Sn2A 56.3(4) . . ?
Sn3 Sn8 Sn9A 63.0(2) . . ?
Sn7 Sn8 Sn9 105.043(16) . . ?
Fe1 Sn8 Sn2 58.22(2) . . ?
Fe1 Sn8 Sn3 58.048(19) . . ?
Fe1 Sn8 Sn7 58.830(19) . . ?
Fe1 Sn8 Sn9 57.705(19) . . ?
Fe1 Sn8 Sn2A 60.8(4) . . ?
Fe1 Sn8 Sn9A 46.1(3) . . ?
Sn9A Sn8 Sn2A 101.4(5) . . ?
Sn3 Sn9 Sn5 114.363(17) . 3_576 ?
Sn4 Sn9 Sn3 61.347(12) . . ?
Sn4 Sn9 Sn5 107.457(18) . 3_576 ?
Sn4 Sn9 Sn8 107.321(15) . . ?
Sn8 Sn9 Sn3 58.341(12) . . ?
Sn8 Sn9 Sn5 67.827(13) . 3_576 ?
Fe1 Sn9 Sn3 56.753(18) . . ?
Fe1 Sn9 Sn4 58.32(2) . . ?
Fe1 Sn9 Sn5 63.59(2) . 3_576 ?
Fe1 Sn9 Sn8 56.557(18) . . ?
Fe2 Sn9 Sn3 100.91(2) . . ?
Fe2 Sn9 Sn4 56.28(2) . . ?
Fe2 Sn9 Sn5 54.57(2) . 3_576 ?
Fe2 Sn9 Sn8 100.67(2) . . ?
Fe2 Sn9 Fe1 51.39(2) . . ?
Sn1 Fe1 Sn2 64.25(2) . . ?
Sn1 Fe1 Sn3 64.61(2) . . ?
Sn1 Fe1 Sn4 64.65(2) . . ?
Sn1 Fe1 Sn6 65.20(2) . . ?
Sn1 Fe1 Sn7 119.48(3) . . ?
Sn1 Fe1 Sn9 118.66(3) . . ?
Sn2 Fe1 Sn4 120.41(3) . . ?
Sn2 Fe1 Sn6 65.91(2) . . ?
Sn2 Fe1 Sn7 66.30(2) . . ?
Sn2 Fe1 Sn9 120.76(3) . . ?
Sn3 Fe1 Sn2 65.50(2) . . ?
Sn3 Fe1 Sn4 66.35(2) . . ?
Sn3 Fe1 Sn6 120.86(3) . . ?
Sn3 Fe1 Sn7 120.33(3) . . ?
Sn3 Fe1 Sn9 65.69(2) . . ?
Sn4 Fe1 Sn7 172.91(3) . . ?
Sn6 Fe1 Sn4 115.35(3) . . ?
Sn6 Fe1 Sn7 64.20(2) . . ?
Sn6 Fe1 Sn9 173.03(3) . . ?
Sn8 Fe1 Sn1 117.95(3) . . ?
Sn8 Fe1 Sn2 64.12(2) . . ?
Sn8 Fe1 Sn3 64.26(2) . . ?
Sn8 Fe1 Sn4 119.81(3) . . ?
Sn8 Fe1 Sn6 118.43(3) . . ?
Sn8 Fe1 Sn7 64.30(2) . . ?
Sn8 Fe1 Sn9 65.74(2) . . ?
Sn9 Fe1 Sn4 63.98(2) . . ?
Sn9 Fe1 Sn7 115.51(3) . . ?
Fe2 Fe1 Sn1 117.17(4) 3_576 . ?
Fe2 Fe1 Sn1 116.45(4) . . ?
Fe2 Fe1 Sn2 115.98(4) 3_576 . ?
Fe2 Fe1 Sn2 178.20(4) . . ?
Fe2 Fe1 Sn3 177.96(4) 3_576 . ?
Fe2 Fe1 Sn3 116.29(4) . . ?
Fe2 Fe1 Sn4 61.10(3) . . ?
Fe2 Fe1 Sn4 113.26(4) 3_576 . ?
Fe2 Fe1 Sn6 61.17(3) 3_576 . ?
Fe2 Fe1 Sn6 112.72(4) . . ?
Fe2 Fe1 Sn7 112.15(3) . . ?
Fe2 Fe1 Sn7 59.97(3) 3_576 . ?
Fe2 Fe1 Sn8 114.87(4) 3_576 . ?
Fe2 Fe1 Sn8 116.26(4) . . ?
Fe2 Fe1 Sn9 112.29(3) 3_576 . ?
Fe2 Fe1 Sn9 60.57(3) . . ?
Fe2 Fe1 Fe2 62.22(4) . 3_576 ?
Sn7A Fe1 Sn3 136.2(3) . . ?
Sn7A Fe1 Sn4 156.5(4) . . ?
Sn7A Fe1 Sn8 82.1(4) . . ?
Sn7A Fe1 Fe2 103.1(3) . . ?
Sn7A Fe1 Sn9A 122.6(4) . . ?
Sn9A Fe1 Sn3 76.3(3) . . ?
Sn9A Fe1 Sn4 61.8(3) . . ?
Sn9A Fe1 Sn8 74.8(3) . . ?
Sn9A Fe1 Fe2 48.7(3) . . ?
Sn4 Fe2 Sn5 134.83(3) . 3_576 ?
Sn4 Fe2 Sn5 72.29(2) . . ?
Sn4 Fe2 Sn5A 57.7(3) . . ?
Sn5 Fe2 Sn5 125.90(3) . 3_576 ?
Sn6 Fe2 Sn4 128.72(3) 3_576 . ?
Sn6 Fe2 Sn5 134.81(3) 3_576 . ?
Sn6 Fe2 Sn5 71.44(2) 3_576 3_576 ?
Sn7 Fe2 Sn4 88.73(3) 3_576 . ?
Sn7 Fe2 Sn5 134.25(3) 3_576 3_576 ?
Sn7 Fe2 Sn5 72.89(2) 3_576 . ?
Sn7 Fe2 Sn6 68.91(2) 3_576 3_576 ?
Sn7 Fe2 Sn9 127.70(3) 3_576 . ?
Sn9 Fe2 Sn4 68.46(2) . . ?
Sn9 Fe2 Sn5 134.15(3) . . ?
Sn9 Fe2 Sn5 72.64(2) . 3_576 ?
Sn9 Fe2 Sn6 89.22(3) . 3_576 ?
Fe1 Fe2 Sn4 68.00(3) . . ?
Fe1 Fe2 Sn4 146.23(4) 3_576 . ?
Fe1 Fe2 Sn5 75.67(3) 3_576 3_576 ?
Fe1 Fe2 Sn5 76.87(3) . 3_576 ?
Fe1 Fe2 Sn5 77.05(3) 3_576 . ?
Fe1 Fe2 Sn5 76.04(3) . . ?
Fe1 Fe2 Sn6 145.40(4) . 3_576 ?
Fe1 Fe2 Sn6 67.31(3) 3_576 3_576 ?
Fe1 Fe2 Sn7 145.67(4) . 3_576 ?
Fe1 Fe2 Sn7 68.72(3) 3_576 3_576 ?
Fe1 Fe2 Sn9 68.03(3) . . ?
Fe1 Fe2 Sn9 145.29(4) 3_576 . ?
Fe1 Fe2 Fe1 117.78(4) . 3_576 ?
Fe1 Fe2 Fe2 58.77(4) 3_576 3_576 ?
Fe1 Fe2 Fe2 59.01(4) . 3_576 ?
Fe1 Fe2 Sn5A 67.6(3) . . ?
Fe1 Fe2 Sn5A 92.3(3) 3_576 . ?
Fe2 Fe2 Sn4 116.32(5) 3_576 . ?
Fe2 Fe2 Sn5 62.66(3) 3_576 3_576 ?
Fe2 Fe2 Sn5 63.24(3) 3_576 . ?
Fe2 Fe2 Sn6 114.95(5) 3_576 3_576 ?
Fe2 Fe2 Sn7 116.52(5) 3_576 3_576 ?
Fe2 Fe2 Sn9 115.78(5) 3_576 . ?
Fe2 Fe2 Sn5A 70.8(3) 3_576 . ?
Sn7A Fe2 Sn4 96.7(4) 3_576 . ?
Sn7A Fe2 Fe1 156.8(4) 3_576 . ?
Sn7A Fe2 Sn9A 127.7(5) 3_576 . ?
Sn7A Fe2 Sn5A 89.6(5) 3_576 . ?
Sn9A Fe2 Sn4 69.2(3) . . ?
Sn9A Fe2 Fe1 64.7(3) . . ?
Sn9A Fe2 Sn5A 118.1(5) . . ?
O1 K1 O2 59.98(11) . . ?
O1 K1 O3 124.56(12) . . ?
O1 K1 O5 96.51(12) . . ?
O1 K1 N1 60.37(13) . . ?
O1 K1 N2 119.81(12) . . ?
O2 K1 N1 119.95(13) . . ?
O2 K1 N2 60.31(11) . . ?
O3 K1 O2 99.79(11) . . ?
O3 K1 O5 133.15(12) . . ?
O3 K1 N1 118.89(12) . . ?
O3 K1 N2 60.45(11) . . ?
O4 K1 O1 98.82(12) . . ?
O4 K1 O2 137.24(12) . . ?
O4 K1 O3 59.90(11) . . ?
O4 K1 O5 95.62(12) . . ?
O4 K1 N1 59.39(12) . . ?
O4 K1 N2 119.97(12) . . ?
O5 K1 O2 121.73(12) . . ?
O5 K1 N1 59.82(12) . . ?
O5 K1 N2 120.66(12) . . ?
O6 K1 O1 134.49(12) . . ?
O6 K1 O2 96.55(11) . . ?
O6 K1 O3 95.88(11) . . ?
O6 K1 O4 121.11(12) . . ?
O6 K1 O5 61.29(11) . . ?
O6 K1 N1 120.63(13) . . ?
O6 K1 N2 59.78(12) . . ?
N2 K1 N1 179.33(14) . . ?
O7 K2 O10 97.88(12) . . ?
O7 K2 N3 60.73(13) . . ?
O7 K2 N4 118.72(13) . . ?
O8 K2 O7 59.70(12) . . ?
O8 K2 O9 98.46(12) . . ?
O8 K2 O10 137.96(12) . . ?
O8 K2 O12 97.93(12) . . ?
O8 K2 N3 119.59(13) . . ?
O8 K2 N4 60.03(12) . . ?
O9 K2 O7 118.72(12) . . ?
O9 K2 O10 59.28(11) . . ?
O9 K2 O12 97.56(11) . . ?
O9 K2 N3 117.91(12) . . ?
O9 K2 N4 61.45(12) . . ?
O10 K2 N3 59.68(12) . . ?
O10 K2 N4 119.85(12) . . ?
O11 K2 O7 98.11(13) . . ?
O11 K2 O8 118.99(12) . . ?
O11 K2 O9 137.64(12) . . ?
O11 K2 O10 97.82(12) . . ?
O11 K2 O12 60.47(11) . . ?
O11 K2 N3 61.33(12) . . ?
O11 K2 N4 119.69(13) . . ?
O12 K2 O7 138.56(12) . . ?
O12 K2 O10 118.74(12) . . ?
O12 K2 N3 120.64(13) . . ?
O12 K2 N4 60.38(12) . . ?
N4 K2 N3 178.97(14) . . ?
C2 O1 K1 116.8(3) . . ?
C3 O1 K1 115.0(3) . . ?
C3 O1 C2 111.3(4) . . ?
C4 O2 K1 114.0(3) . . ?
C4 O2 C5 111.9(4) . . ?
C5 O2 K1 115.0(3) . . ?
C8 O3 K1 117.7(3) . . ?
C8 O3 C9 111.2(4) . . ?
C9 O3 K1 114.1(3) . . ?
C10 O4 K1 117.4(3) . . ?
C10 O4 C11 110.3(4) . . ?
C11 O4 K1 117.3(3) . . ?
C14 O5 K1 116.3(3) . . ?
C14 O5 C15 111.6(5) . . ?
C15 O5 K1 112.1(3) . . ?
C16 O6 K1 113.4(3) . . ?
C17 O6 K1 117.9(3) . . ?
C17 O6 C16 111.7(4) . . ?
C20 O7 K2 115.7(4) . . ?
C21 O7 K2 112.4(3) . . ?
C21 O7 C20 110.8(5) . . ?
C22 O8 K2 116.0(3) . . ?
C22 O8 C23 111.6(5) . . ?
C23 O8 K2 118.6(3) . . ?
C26 O9 K2 116.3(3) . . ?
C27 O9 K2 115.3(3) . . ?
C27 O9 C26 110.3(4) . . ?
C28 O10 K2 116.1(3) . . ?
C28 O10 C29 111.0(4) . . ?
C29 O10 K2 117.9(3) . . ?
C32 O11 K2 116.4(3) . . ?
C33 O11 K2 116.2(3) . . ?
C33 O11 C32 109.7(5) . . ?
C34 O12 K2 112.1(3) . . ?
C35 O12 K2 117.0(3) . . ?
C35 O12 C34 111.0(4) . . ?
C1 N1 K1 107.9(3) . . ?
C1 N1 C13 110.0(5) . . ?
C12 N1 K1 109.9(3) . . ?
C12 N1 C1 110.7(5) . . ?
C12 N1 C13 110.0(5) . . ?
C13 N1 K1 108.3(3) . . ?
C6 N2 K1 109.6(3) . . ?
C6 N2 C7 109.0(4) . . ?
C7 N2 K1 108.7(3) . . ?
C18 N2 K1 110.1(3) . . ?
C18 N2 C6 109.4(4) . . ?
C18 N2 C7 110.0(4) . . ?
C19 N3 K2 109.6(4) . . ?
C19 N3 C30 109.9(5) . . ?
C30 N3 K2 110.8(3) . . ?
C31 N3 K2 107.7(3) . . ?
C31 N3 C19 109.7(5) . . ?
C31 N3 C30 109.1(5) . . ?
C24 N4 K2 110.7(3) . . ?
C24 N4 C25 109.6(5) . . ?
C24 N4 C36 109.5(5) . . ?
C25 N4 K2 108.3(3) . . ?
C36 N4 K2 110.0(3) . . ?
C36 N4 C25 108.8(4) . . ?
C37 N5 C41 117.0(6) . . ?
C46 N6 C42 115.1(7) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C2 114.1(5) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
O1 C2 C1 109.8(5) . . ?
O1 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O1 C3 H3A 109.8 . . ?
O1 C3 H3B 109.8 . . ?
O1 C3 C4 109.5(5) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
O2 C4 C3 109.0(5) . . ?
O2 C4 H4A 109.9 . . ?
O2 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
O2 C5 H5A 109.6 . . ?
O2 C5 H5B 109.6 . . ?
O2 C5 C6 110.1(5) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N2 C6 C5 113.4(4) . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
N2 C7 C8 113.5(5) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
O3 C8 C7 110.1(4) . . ?
O3 C8 H8A 109.6 . . ?
O3 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
O3 C9 H9A 109.8 . . ?
O3 C9 H9B 109.8 . . ?
O3 C9 C10 109.4(5) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
O4 C10 C9 110.0(4) . . ?
O4 C10 H10A 109.7 . . ?
O4 C10 H10B 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O4 C11 H11A 110.0 . . ?
O4 C11 H11B 110.0 . . ?
O4 C11 C12 108.3(5) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
N1 C12 C11 113.3(5) . . ?
N1 C12 H12A 108.9 . . ?
N1 C12 H12B 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N1 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
N1 C13 C14 113.1(5) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
O5 C14 C13 108.3(5) . . ?
O5 C14 H14A 110.0 . . ?
O5 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
O5 C15 H15A 109.8 . . ?
O5 C15 H15B 109.8 . . ?
O5 C15 C16 109.2(5) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
O6 C16 C15 109.6(5) . . ?
O6 C16 H16A 109.7 . . ?
O6 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
O6 C17 H17A 109.8 . . ?
O6 C17 H17B 109.8 . . ?
O6 C17 C18 109.4(4) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
N2 C18 C17 112.8(5) . . ?
N2 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
N3 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
N3 C19 C20 114.3(5) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
O7 C20 C19 109.8(5) . . ?
O7 C20 H20A 109.7 . . ?
O7 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O7 C21 H21A 109.7 . . ?
O7 C21 H21B 109.7 . . ?
O7 C21 C22 109.6(5) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
O8 C22 C21 109.2(5) . . ?
O8 C22 H22A 109.8 . . ?
O8 C22 H22B 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
O8 C23 H23A 109.9 . . ?
O8 C23 H23B 109.9 . . ?
O8 C23 C24 108.7(5) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
N4 C24 C23 114.0(5) . . ?
N4 C24 H24A 108.7 . . ?
N4 C24 H24B 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
N4 C25 H25A 108.8 . . ?
N4 C25 H25B 108.8 . . ?
N4 C25 C26 113.9(5) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
O9 C26 C25 109.7(4) . . ?
O9 C26 H26A 109.7 . . ?
O9 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
O9 C27 H27A 109.6 . . ?
O9 C27 H27B 109.6 . . ?
O9 C27 C28 110.1(5) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
O10 C28 C27 109.6(5) . . ?
O10 C28 H28A 109.7 . . ?
O10 C28 H28B 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
O10 C29 H29A 110.0 . . ?
O10 C29 H29B 110.0 . . ?
O10 C29 C30 108.5(5) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
N3 C30 C29 114.0(5) . . ?
N3 C30 H30A 108.7 . . ?
N3 C30 H30B 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
N3 C31 H31A 108.8 . . ?
N3 C31 H31B 108.8 . . ?
N3 C31 C32 113.9(5) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
O11 C32 C31 108.9(5) . . ?
O11 C32 H32A 109.9 . . ?
O11 C32 H32B 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O11 C33 H33A 109.9 . . ?
O11 C33 H33B 109.9 . . ?
O11 C33 C34 108.8(5) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
O12 C34 C33 109.1(5) . . ?
O12 C34 H34A 109.9 . . ?
O12 C34 H34B 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O12 C35 H35A 109.9 . . ?
O12 C35 H35B 109.9 . . ?
O12 C35 C36 108.9(5) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
N4 C36 C35 113.1(5) . . ?
N4 C36 H36A 108.9 . . ?
N4 C36 H36B 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.8 . . ?
N5 C37 H37 118.2 . . ?
N5 C37 C38 123.7(6) . . ?
C38 C37 H37 118.2 . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 118.0(6) . . ?
C39 C38 H38 121.0 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(6) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.5(6) . . ?
C41 C40 H40 120.8 . . ?
N5 C41 C40 123.0(6) . . ?
N5 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
N6 C42 H42 118.4 . . ?
N6 C42 C43 123.1(8) . . ?
C43 C42 H42 118.4 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.8(8) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.7(9) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.7(9) . . ?
C46 C45 H45 120.1 . . ?
N6 C46 C45 124.5(8) . . ?
N6 C46 H46 117.8 . . ?
C45 C46 H46 117.8 . . ?
Sn3 Sn2A Sn8 57.7(4) . . ?
Sn3 Sn2A Fe1 55.7(4) . . ?
Sn3 Sn2A Sn1A 59.1(5) . . ?
Sn3 Sn2A Sn6A 99.8(7) . . ?
Fe1 Sn2A Sn8 52.8(4) . . ?
Fe1 Sn2A Sn6A 57.1(4) . . ?
Sn1A Sn2A Sn8 109.9(7) . . ?
Sn1A Sn2A Fe1 68.5(6) . . ?
Sn1A Sn2A Sn6A 59.6(6) . . ?
Sn6A Sn2A Sn8 105.7(6) . . ?
Sn3 Sn1A Sn2A 60.2(5) . . ?
Sn3 Sn1A Sn6A 102.8(5) . . ?
Sn2A Sn1A Sn6A 62.9(5) . . ?
Fe1 Sn6A Sn2A 60.7(5) . . ?
Fe1 Sn6A Sn1A 69.2(4) . . ?
Fe1 Sn6A Sn7A 45.9(3) . . ?
Sn1A Sn6A Sn2A 57.5(5) . . ?
Sn7A Sn6A Sn2A 71.9(5) . . ?
Sn7A Sn6A Sn1A 111.5(5) . . ?
Sn5A Sn6A Fe1 59.2(4) . . ?
Sn5A Sn6A Sn2A 111.7(6) . . ?
Sn5A Sn6A Sn1A 73.2(5) . . ?
Sn5A Sn6A Sn7A 88.0(5) . . ?
Fe1 Sn7A Sn6A 66.3(4) . . ?
Fe2 Sn7A Fe1 70.1(4) 3_576 . ?
Fe2 Sn7A Sn6A 83.3(5) 3_576 . ?
Sn4 Sn9A Sn3 62.5(2) . . ?
Sn4 Sn9A Sn8 113.0(4) . . ?
Sn8 Sn9A Sn3 55.96(19) . . ?
Fe1 Sn9A Sn3 58.3(2) . . ?
Fe1 Sn9A Sn4 68.3(3) . . ?
Fe1 Sn9A Sn8 59.1(2) . . ?
Fe2 Sn9A Sn3 115.7(5) . . ?
Fe2 Sn9A Sn4 68.4(4) . . ?
Fe2 Sn9A Sn8 117.7(6) . . ?
Fe2 Sn9A Fe1 66.6(5) . . ?
Sn4 Sn5A Fe1 61.5(3) . . ?
Sn4 Sn5A Fe2 99.9(4) . 3_576 ?
Sn4 Sn5A Fe2 59.0(3) . . ?
Sn4 Sn5A Sn6A 108.1(6) . . ?
Fe1 Sn5A Fe2 47.1(2) . 3_576 ?
Fe1 Sn5A Sn6A 60.6(4) . . ?
Fe2 Sn5A Fe1 49.3(2) . . ?
Fe2 Sn5A Fe2 49.5(2) . 3_576 ?
Fe2 Sn5A Sn6A 105.4(5) . . ?
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 3.0224(7) . ?
Sn1 Sn3 3.0342(5) . ?
Sn1 Sn4 3.0606(5) . ?
Sn1 Sn6 3.0660(6) . ?
Sn1 Fe1 2.8385(9) . ?
Sn2 Sn3 3.0747(8) . ?
Sn2 Sn6 3.0991(7) . ?
Sn2 Sn7 3.1360(6) . ?
Sn2 Sn8 3.0110(7) . ?
Sn2 Fe1 2.8449(9) . ?
Sn3 Sn4 3.1322(5) . ?
Sn3 Sn8 3.0138(5) . ?
Sn3 Sn9 3.0936(5) . ?
Sn3 Fe1 2.8389(9) . ?
Sn3 Sn2A 2.97(2) . ?
Sn3 Sn1A 2.933(13) . ?
Sn3 Sn9A 3.241(12) . ?
Sn4 Sn5 3.2218(6) . ?
Sn4 Sn9 3.0457(6) . ?
Sn4 Fe1 2.8844(9) . ?
Sn4 Fe2 2.7234(9) . ?
Sn4 Sn9A 2.737(12) . ?
Sn4 Sn5A 2.684(16) . ?
Sn5 Sn6 3.1887(5) . ?
Sn5 Sn7 3.2221(5) 3_576 ?
Sn5 Sn9 3.2247(6) 3_576 ?
Sn5 Fe2 2.7389(9) . ?
Sn5 Fe2 2.7530(9) 3_576 ?
Sn6 Sn7 3.0514(6) . ?
Sn6 Fe1 2.8526(9) . ?
Sn6 Fe2 2.7086(9) 3_576 ?
Sn7 Sn8 3.0429(5) . ?
Sn7 Fe1 2.8894(9) . ?
Sn7 Fe2 2.6847(9) 3_576 ?
Sn8 Sn9 3.0897(5) . ?
Sn8 Fe1 2.8279(9) . ?
Sn8 Sn2A 3.26(2) . ?
Sn8 Sn9A 3.182(12) . ?
Sn9 Fe1 2.8647(9) . ?
Sn9 Fe2 2.6905(10) . ?
Fe1 Fe2 2.4200(11) 3_576 ?
Fe1 Fe2 2.4139(10) . ?
Fe1 Sn7A 2.339(13) . ?
Fe1 Sn9A 2.377(14) . ?
Fe2 Fe2 2.4977(16) 3_576 ?
Fe2 Sn7A 1.803(14) 3_576 ?
Fe2 Sn9A 1.975(16) . ?
Fe2 Sn5A 2.836(15) . ?
K1 O1 2.815(4) . ?
K1 O2 2.847(4) . ?
K1 O3 2.833(4) . ?
K1 O4 2.800(4) . ?
K1 O5 2.834(4) . ?
K1 O6 2.791(4) . ?
K1 N1 3.062(5) . ?
K1 N2 3.024(4) . ?
K2 O7 2.860(4) . ?
K2 O8 2.827(4) . ?
K2 O9 2.834(4) . ?
K2 O10 2.869(4) . ?
K2 O11 2.783(4) . ?
K2 O12 2.851(4) . ?
K2 N3 3.005(5) . ?
K2 N4 2.974(5) . ?
O1 C2 1.425(7) . ?
O1 C3 1.420(7) . ?
O2 C4 1.424(7) . ?
O2 C5 1.426(6) . ?
O3 C8 1.415(6) . ?
O3 C9 1.422(6) . ?
O4 C10 1.419(7) . ?
O4 C11 1.435(7) . ?
O5 C14 1.427(7) . ?
O5 C15 1.429(7) . ?
O6 C16 1.433(7) . ?
O6 C17 1.424(7) . ?
O7 C20 1.437(8) . ?
O7 C21 1.419(7) . ?
O8 C22 1.415(7) . ?
O8 C23 1.442(7) . ?
O9 C26 1.421(6) . ?
O9 C27 1.420(7) . ?
O10 C28 1.425(6) . ?
O10 C29 1.436(7) . ?
O11 C32 1.434(7) . ?
O11 C33 1.431(7) . ?
O12 C34 1.440(6) . ?
O12 C35 1.421(7) . ?
N1 C1 1.479(8) . ?
N1 C12 1.452(8) . ?
N1 C13 1.486(7) . ?
N2 C6 1.481(7) . ?
N2 C7 1.486(7) . ?
N2 C18 1.461(7) . ?
N3 C19 1.466(8) . ?
N3 C30 1.471(7) . ?
N3 C31 1.465(8) . ?
N4 C24 1.464(7) . ?
N4 C25 1.484(7) . ?
N4 C36 1.469(7) . ?
N5 C37 1.339(8) . ?
N5 C41 1.339(8) . ?
N6 C42 1.369(10) . ?
N6 C46 1.319(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.494(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.490(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.488(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.503(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.500(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.508(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.494(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.487(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.499(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.504(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.484(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.491(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.507(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.491(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.506(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.505(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.487(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.511(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37 0.9300 . ?
C37 C38 1.384(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.369(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.373(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.377(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.357(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.355(11) . ?
C45 H45 0.9300 . ?
C45 C46 1.359(11) . ?
C46 H46 0.9300 . ?
Sn2A Sn1A 2.98(3) . ?
Sn2A Sn6A 3.15(3) . ?
Sn1A Sn6A 3.047(18) . ?
Sn6A Sn7A 3.016(19) . ?
Sn6A Sn5A 2.973(18) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1 C2 C1 53.7(6) . . . . ?
K1 O1 C3 C4 -49.0(6) . . . . ?
K1 O2 C4 C3 -48.7(5) . . . . ?
K1 O2 C5 C6 55.1(5) . . . . ?
K1 O3 C8 C7 49.6(5) . . . . ?
K1 O3 C9 C10 -50.5(5) . . . . ?
K1 O4 C10 C9 -42.1(6) . . . . ?
K1 O4 C11 C12 56.6(6) . . . . ?
K1 O5 C14 C13 56.7(5) . . . . ?
K1 O5 C15 C16 -49.9(5) . . . . ?
K1 O6 C16 C15 -49.6(6) . . . . ?
K1 O6 C17 C18 53.2(5) . . . . ?
K1 N1 C1 C2 41.4(6) . . . . ?
K1 N1 C12 C11 39.4(6) . . . . ?
K1 N1 C13 C14 42.5(6) . . . . ?
K1 N2 C6 C5 40.2(5) . . . . ?
K1 N2 C7 C8 43.8(5) . . . . ?
K1 N2 C18 C17 40.9(5) . . . . ?
K2 O7 C20 C19 50.3(6) . . . . ?
K2 O7 C21 C22 -52.6(6) . . . . ?
K2 O8 C22 C21 -45.3(6) . . . . ?
K2 O8 C23 C24 46.7(6) . . . . ?
K2 O9 C26 C25 48.3(5) . . . . ?
K2 O9 C27 C28 -50.8(5) . . . . ?
K2 O10 C28 C27 -42.9(5) . . . . ?
K2 O10 C29 C30 49.1(6) . . . . ?
K2 O11 C32 C31 52.0(6) . . . . ?
K2 O11 C33 C34 -47.3(5) . . . . ?
K2 O12 C34 C33 -51.3(5) . . . . ?
K2 O12 C35 C36 49.0(5) . . . . ?
K2 N3 C19 C20 43.3(6) . . . . ?
K2 N3 C30 C29 44.0(6) . . . . ?
K2 N3 C31 C32 43.9(6) . . . . ?
K2 N4 C24 C23 45.0(6) . . . . ?
K2 N4 C25 C26 45.9(5) . . . . ?
K2 N4 C36 C35 45.9(6) . . . . ?
O1 C3 C4 O2 65.6(6) . . . . ?
O2 C5 C6 N2 -65.7(6) . . . . ?
O3 C9 C10 O4 61.5(6) . . . . ?
O4 C11 C12 N1 -64.6(7) . . . . ?
O5 C15 C16 O6 68.0(6) . . . . ?
O6 C17 C18 N2 -63.5(6) . . . . ?
O7 C21 C22 O8 66.1(7) . . . . ?
O8 C23 C24 N4 -61.9(7) . . . . ?
O9 C27 C28 O10 62.3(6) . . . . ?
O10 C29 C30 N3 -63.0(6) . . . . ?
O11 C33 C34 O12 66.2(6) . . . . ?
O12 C35 C36 N4 -65.0(7) . . . . ?
N1 C1 C2 O1 -65.5(7) . . . . ?
N1 C13 C14 O5 -67.9(6) . . . . ?
N2 C7 C8 O3 -64.3(6) . . . . ?
N3 C19 C20 O7 -64.8(8) . . . . ?
N3 C31 C32 O11 -66.4(7) . . . . ?
N4 C25 C26 O9 -65.6(6) . . . . ?
N5 C37 C38 C39 -1.2(9) . . . . ?
N6 C42 C43 C44 0.8(11) . . . . ?
C1 N1 C12 C11 -79.7(6) . . . . ?
C1 N1 C13 C14 160.2(5) . . . . ?
C2 O1 C3 C4 175.3(5) . . . . ?
C3 O1 C2 C1 -171.5(5) . . . . ?
C4 O2 C5 C6 -172.7(5) . . . . ?
C5 O2 C4 C3 178.7(5) . . . . ?
C6 N2 C7 C8 163.3(4) . . . . ?
C6 N2 C18 C17 -79.6(6) . . . . ?
C7 N2 C6 C5 -78.6(6) . . . . ?
C7 N2 C18 C17 160.7(5) . . . . ?
C8 O3 C9 C10 173.5(5) . . . . ?
C9 O3 C8 C7 -176.1(5) . . . . ?
C10 O4 C11 C12 -165.4(5) . . . . ?
C11 O4 C10 C9 180.0(5) . . . . ?
C12 N1 C1 C2 161.6(5) . . . . ?
C12 N1 C13 C14 -77.6(6) . . . . ?
C13 N1 C1 C2 -76.6(6) . . . . ?
C13 N1 C12 C11 158.5(5) . . . . ?
C14 O5 C15 C16 177.6(5) . . . . ?
C15 O5 C14 C13 -172.9(5) . . . . ?
C16 O6 C17 C18 -172.7(5) . . . . ?
C17 O6 C16 C15 174.2(5) . . . . ?
C18 N2 C6 C5 161.1(5) . . . . ?
C18 N2 C7 C8 -76.8(6) . . . . ?
C19 N3 C30 C29 -77.2(6) . . . . ?
C19 N3 C31 C32 163.2(5) . . . . ?
C20 O7 C21 C22 176.1(5) . . . . ?
C21 O7 C20 C19 179.7(6) . . . . ?
C22 O8 C23 C24 -174.4(5) . . . . ?
C23 O8 C22 C21 174.7(5) . . . . ?
C24 N4 C25 C26 166.7(5) . . . . ?
C24 N4 C36 C35 -75.8(6) . . . . ?
C25 N4 C24 C23 -74.4(6) . . . . ?
C25 N4 C36 C35 164.4(5) . . . . ?
C26 O9 C27 C28 175.1(5) . . . . ?
C27 O9 C26 C25 -178.1(5) . . . . ?
C28 O10 C29 C30 -173.3(5) . . . . ?
C29 O10 C28 C27 178.7(5) . . . . ?
C30 N3 C19 C20 165.3(5) . . . . ?
C30 N3 C31 C32 -76.4(6) . . . . ?
C31 N3 C19 C20 -74.8(7) . . . . ?
C31 N3 C30 C29 162.4(5) . . . . ?
C32 O11 C33 C34 178.1(5) . . . . ?
C33 O11 C32 C31 -173.5(5) . . . . ?
C34 O12 C35 C36 179.2(5) . . . . ?
C35 O12 C34 C33 175.9(5) . . . . ?
C36 N4 C24 C23 166.3(5) . . . . ?
C36 N4 C25 C26 -73.6(6) . . . . ?
C37 N5 C41 C40 -0.3(9) . . . . ?
C37 C38 C39 C40 0.6(10) . . . . ?
C38 C39 C40 C41 0.1(10) . . . . ?
C39 C40 C41 N5 -0.2(9) . . . . ?
C41 N5 C37 C38 1.0(9) . . . . ?
C42 N6 C46 C45 0.1(11) . . . . ?
C42 C43 C44 C45 -0.7(11) . . . . ?
C43 C44 C45 C46 0.3(12) . . . . ?
C44 C45 C46 N6 0.0(12) . . . . ?
C46 N6 C42 C43 -0.5(10) . . . . ?
