# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scc2
_database_code_depnum_ccdc_archive 'CCDC 2101583'
loop_
_audit_author_name
_audit_author_address
'Cong-Cong Shu'
;Nankai university
China
;
_audit_update_record             
;
2021-08-05 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_audit_creation_date             2021-04-25
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Fe2 Pb9, 2(C18 H36 K N2 O6), 2(C5 H5 N)'
_chemical_formula_sum            'C46 H82 Fe2 K2 N6 O12 Pb9'
_chemical_formula_weight         2965.78
_chemical_melting_point          ?
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'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   14.32980(10)
_cell_length_b                   27.6726(2)
_cell_length_c                   18.9178(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.7180(10)
_cell_angle_gamma                90
_cell_volume                     7016.60(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23217
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9690
_cell_measurement_theta_min      4.0280
_shelx_estimated_absorpt_T_max   0.462
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    45.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02822
_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            'dull black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5296
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35931
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_min         3.664
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  -6.00   0.50    1.95    --    0.00  82.00-150.00   50
  2  ω    -28.00  34.00   0.50    1.95    --    0.00 -82.00-180.00  124
  3  ω    -15.00  38.00   0.50    1.95    --    0.00  82.00 150.00  106
  4  ω    -12.00  13.00   0.50    1.95    --    0.00  38.00-150.00   50
  5  ω    -33.00  33.00   0.50    1.95    --    0.00  82.00  90.00  132
  6  ω     80.00 186.00   0.50    7.81    --  101.30  19.00-150.00  212
  7  ω     13.00  92.00   0.50    7.81    --  101.30 -77.00 -90.00  158
  8  ω     22.00  74.00   0.50    7.81    --  101.30 -82.00-150.00  104
  9  ω     14.00 125.00   0.50    7.81    --  101.30 -38.00  30.00  222
 10  ω    103.00 129.00   0.50    7.81    --  101.30 -82.00-150.00   52
 11  ω     26.00 127.00   0.50    7.81    --  101.30 -82.00 -60.00  202
 12  ω     34.00 122.00   0.50    7.81    --  101.30 -57.00 -60.00  176
;
_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      -0.0149611000
_diffrn_orient_matrix_UB_12      0.0498958000
_diffrn_orient_matrix_UB_13      -0.0386680000
_diffrn_orient_matrix_UB_21      0.0154688000
_diffrn_orient_matrix_UB_22      -0.0227391000
_diffrn_orient_matrix_UB_23      -0.0694151000
_diffrn_orient_matrix_UB_31      -0.1128019000
_diffrn_orient_matrix_UB_32      -0.0096795000
_diffrn_orient_matrix_UB_33      -0.0356090000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10758
_reflns_number_total             12483
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         4.432
_refine_diff_density_min         -2.765
_refine_diff_density_rms         0.431
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         12483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.017
_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)+(0.1215P)²+22.1855P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1658
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C00V(H00G,H00H), C00W(H00I,H00J), C00X(H00C,H00D), C00Z(H00E,
 H00F), C010(H01A,H01B), C011(H1,H), C013(H2,HA), C015(H3,HB), C017(H4,HC),
 C018(H5,HD), C019(H6,HE), C01A(H01C,H01D), C01B(H01E,H01F), C01C(H01G,H01H),
 C01D(H7,HF), C01E(H01I,H01J), C01F(H01K,H01L), C01G(H8,HG), C01J(H01M,H01N),
 C01K(H9,HH), C01L(H10,HI), C01M(H01O,H01P), C01N(H11,HJ), C01O(H12,HK),
 C01P(H01Q,H01R), C01Q(H01S,H01T), C01R(H01U,H01V), C01S(H01W,H01X), C01T(H13,
 HL), C01U(H01Y,HM), C01V(H01Z,HN), C01X(H14,HO), C01Y(H01,HP), C8(H8A,H8B),
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C016(H016), C01H(H15), C01I(H16), C01W(H17), C11(H11A), C1(H1A),
 C2(H2A), C4(H4A), C5(H5A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pb1 Pb 0.28636(4) 0.45970(2) 0.74343(2) 0.02943(14) Uani 1 1 d . . . . .
Pb8 Pb 0.61930(4) 0.44033(2) 1.17115(2) 0.03071(14) Uani 1 1 d . . . . .
Pb9 Pb 0.75550(3) 0.50546(2) 1.10447(3) 0.03018(14) Uani 1 1 d . . . . .
Pb5 Pb 0.51715(4) 0.37525(2) 0.98210(3) 0.03095(14) Uani 1 1 d . . . . .
Pb2 Pb 0.46017(4) 0.38195(2) 0.80110(3) 0.03209(14) Uani 1 1 d . . . . .
Pb7 Pb 0.61060(4) 0.55410(2) 0.94580(3) 0.03165(14) Uani 1 1 d . . . . .
Pb3 Pb 0.50751(4) 0.48905(2) 0.76556(3) 0.03237(14) Uani 1 1 d . . . . .
Pb4 Pb 0.29133(4) 0.38576(2) 0.87073(3) 0.03221(14) Uani 1 1 d . . . . .
Pb6 Pb 0.65238(4) 0.44049(2) 0.91593(3) 0.03279(15) Uani 1 1 d . . . . .
Fe1 Fe 0.44234(13) 0.46357(6) 0.89368(9) 0.0241(4) Uani 1 1 d . . . . .
Fe2 Fe 0.56459(14) 0.47198(7) 1.02052(10) 0.0259(4) Uani 1 1 d . . . . .
K00C K 0.78163(19) 0.34351(9) 0.57043(13) 0.0285(5) Uani 1 1 d . . . . .
K00D K 0.17748(19) 0.37107(9) 0.37855(13) 0.0276(5) Uani 1 1 d . . . . .
O00E O 0.3077(6) 0.4524(3) 0.4330(5) 0.0323(19) Uani 1 1 d . . . . .
O00F O 0.9085(7) 0.4261(3) 0.5980(5) 0.036(2) Uani 1 1 d . . . . .
O00G O 0.9275(7) 0.2706(3) 0.6177(5) 0.0331(19) Uani 1 1 d . . . . .
O00H O -0.0065(6) 0.3696(3) 0.4053(5) 0.0342(19) Uani 1 1 d . . . . .
O00I O 0.7567(7) 0.2575(3) 0.4875(5) 0.037(2) Uani 1 1 d . . . . .
O00J O 0.0132(7) 0.4221(3) 0.2835(5) 0.038(2) Uani 1 1 d . . . . .
O00K O 0.7630(7) 0.4095(3) 0.4531(5) 0.035(2) Uani 1 1 d . . . . .
O00L O 0.3058(7) 0.3763(3) 0.5314(4) 0.0320(19) Uani 1 1 d . . . . .
O00M O 0.7444(7) 0.3462(3) 0.7054(4) 0.0324(19) Uani 1 1 d . . . . .
O00N O 0.1894(8) 0.2700(3) 0.3547(6) 0.044(2) Uani 1 1 d . . . . .
O00O O 0.5817(7) 0.3478(4) 0.5644(5) 0.041(2) Uani 1 1 d . . . . .
N00P N 0.1514(8) 0.3012(4) 0.4888(6) 0.032(2) Uani 1 1 d . . . . .
N00Q N 0.2099(9) 0.4417(4) 0.2698(6) 0.040(3) Uani 1 1 d . . . . .
N00R N 0.9527(7) 0.3533(4) 0.7203(6) 0.030(2) Uani 1 1 d . . . . .
O00S O 0.2530(9) 0.3380(4) 0.2672(6) 0.052(3) Uani 1 1 d . . . . .
N00T N -0.2569(9) 0.2752(4) 0.2297(6) 0.040(3) Uani 1 1 d . . . . .
C00U C 0.9169(10) 0.3457(5) 0.7826(7) 0.037(3) Uani 1 1 d . . . . .
H00A H 0.9651 0.3590 0.8284 0.044 Uiso 1 1 calc R U . . .
H00B H 0.9119 0.3113 0.7902 0.044 Uiso 1 1 calc R U . . .
C00V C -0.0665(11) 0.4302(5) 0.3091(9) 0.044(3) Uani 1 1 d . . . . .
H00G H -0.1247 0.4410 0.2675 0.053 Uiso 1 1 calc R U . . .
H00H H -0.0485 0.4552 0.3475 0.053 Uiso 1 1 calc R U . . .
C00W C 0.3823(10) 0.4468(5) 0.5045(7) 0.035(3) Uani 1 1 d . . . . .
H00I H 0.4084 0.4783 0.5243 0.042 Uiso 1 1 calc R U . . .
H00J H 0.4367 0.4279 0.4996 0.042 Uiso 1 1 calc R U . . .
C00X C 0.9102(12) 0.4489(5) 0.5300(8) 0.042(3) Uani 1 1 d . . . . .
H00C H 0.9467 0.4289 0.5066 0.051 Uiso 1 1 calc R U . . .
H00D H 0.9434 0.4799 0.5421 0.051 Uiso 1 1 calc R U . . .
C00Y C -0.2710(12) 0.3099(5) 0.1798(8) 0.044(3) Uani 1 1 d . . . . .
H00Y H -0.3322 0.3258 0.1637 0.053 Uiso 1 1 calc R U . . .
C00Z C 0.7090(11) 0.2613(5) 0.4075(7) 0.043(3) Uani 1 1 d . . . . .
H00E H 0.7031 0.2296 0.3844 0.052 Uiso 1 1 calc R U . . .
H00F H 0.7479 0.2817 0.3867 0.052 Uiso 1 1 calc R U . . .
C010 C 0.9947(11) 0.4018(5) 0.7239(8) 0.040(3) Uani 1 1 d . . . . .
H01A H 0.9524 0.4244 0.7379 0.048 Uiso 1 1 calc R U . . .
H01B H 1.0598 0.4024 0.7637 0.048 Uiso 1 1 calc R U . . .
C011 C 0.2573(11) 0.4852(5) 0.3074(8) 0.040(3) Uani 1 1 d . . . . .
H1 H 0.2081 0.5045 0.3192 0.048 Uiso 1 1 calc R U . . .
H H 0.2797 0.5038 0.2730 0.048 Uiso 1 1 calc R U . . .
N012 N 0.6108(9) 0.3328(4) 0.4186(6) 0.041(3) Uani 1 1 d . . . . .
C013 C -0.0902(10) 0.3834(5) 0.3419(8) 0.041(3) Uani 1 1 d . . . . .
H2 H -0.1476 0.3882 0.3570 0.050 Uiso 1 1 calc R U . . .
HA H -0.1062 0.3582 0.3039 0.050 Uiso 1 1 calc R U . . .
N014 N -0.0161(12) 0.3215(6) 0.0063(10) 0.072(4) Uani 1 1 d . . . . .
C015 C 0.3445(11) 0.4231(5) 0.5571(7) 0.042(3) Uani 1 1 d . . . . .
H3 H 0.3978 0.4202 0.6058 0.050 Uiso 1 1 calc R U . . .
HB H 0.2923 0.4428 0.5638 0.050 Uiso 1 1 calc R U . . .
C016 C -0.1695(13) 0.2520(5) 0.2527(8) 0.044(4) Uani 1 1 d . . . . .
H016 H -0.1588 0.2270 0.2876 0.053 Uiso 1 1 calc R U . . .
C017 C -0.0277(10) 0.3268(6) 0.4388(8) 0.045(3) Uani 1 1 d . . . . .
H4 H -0.0440 0.3007 0.4022 0.054 Uiso 1 1 calc R U . . .
HC H -0.0847 0.3323 0.4540 0.054 Uiso 1 1 calc R U . . .
C018 C 0.0330(11) 0.4655(6) 0.2511(11) 0.056(4) Uani 1 1 d . . . . .
H5 H 0.0583 0.4898 0.2901 0.068 Uiso 1 1 calc R U . . .
HD H -0.0282 0.4775 0.2138 0.068 Uiso 1 1 calc R U . . .
C019 C 0.1363(11) 0.2512(5) 0.4562(8) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.1455 0.2280 0.4967 0.049 Uiso 1 1 calc R U . . .
HE H 0.0682 0.2481 0.4212 0.049 Uiso 1 1 calc R U . . .
C01A C 1.0051(10) 0.4184(5) 0.6548(8) 0.040(3) Uani 1 1 d . . . . .
H01C H 1.0426 0.4484 0.6641 0.048 Uiso 1 1 calc R U . . .
H01D H 1.0415 0.3946 0.6371 0.048 Uiso 1 1 calc R U . . .
C01B C 0.9868(10) 0.2673(5) 0.6947(7) 0.035(3) Uani 1 1 d . . . . .
H01E H 1.0399 0.2440 0.7016 0.042 Uiso 1 1 calc R U . . .
H01F H 0.9465 0.2564 0.7235 0.042 Uiso 1 1 calc R U . . .
C01C C 0.8400(11) 0.2273(5) 0.5063(8) 0.039(3) Uani 1 1 d . . . . .
H01G H 0.8862 0.2397 0.4837 0.047 Uiso 1 1 calc R U . . .
H01H H 0.8191 0.1953 0.4856 0.047 Uiso 1 1 calc R U . . .
C01D C 0.1099(11) 0.4559(6) 0.2136(8) 0.050(4) Uani 1 1 d . . . . .
H7 H 0.0856 0.4303 0.1766 0.060 Uiso 1 1 calc R U . . .
HF H 0.1174 0.4848 0.1871 0.060 Uiso 1 1 calc R U . . .
C01E C 0.8089(12) 0.4554(5) 0.4787(8) 0.047(4) Uani 1 1 d . . . . .
H01I H 0.7710 0.4727 0.5041 0.056 Uiso 1 1 calc R U . . .
H01J H 0.8089 0.4745 0.4357 0.056 Uiso 1 1 calc R U . . .
C01F C 1.0305(11) 0.3163(5) 0.7225(8) 0.043(3) Uani 1 1 d . . . . .
H01K H 1.0770 0.3133 0.7740 0.052 Uiso 1 1 calc R U . . .
H01L H 1.0676 0.3275 0.6915 0.052 Uiso 1 1 calc R U . . .
C01G C 0.0614(11) 0.3131(6) 0.5065(8) 0.045(3) Uani 1 1 d . . . . .
H8 H 0.0772 0.3396 0.5423 0.054 Uiso 1 1 calc R U . . .
HG H 0.0441 0.2854 0.5308 0.054 Uiso 1 1 calc R U . . .
C01H C -0.2019(12) 0.3241(5) 0.1503(8) 0.046(4) Uani 1 1 d . . . . .
H15 H -0.2154 0.3493 0.1156 0.055 Uiso 1 1 calc R U . . .
C01I C -0.0962(12) 0.2638(6) 0.2265(9) 0.052(4) Uani 1 1 d . . . . .
H16 H -0.0356 0.2475 0.2442 0.063 Uiso 1 1 calc R U . . .
C01J C 0.8172(11) 0.3687(5) 0.7691(7) 0.039(3) Uani 1 1 d . . . . .
H01M H 0.7987 0.3648 0.8134 0.047 Uiso 1 1 calc R U . . .
H01N H 0.8205 0.4030 0.7596 0.047 Uiso 1 1 calc R U . . .
C01K C 0.3457(9) 0.4766(5) 0.3799(7) 0.033(3) Uani 1 1 d . . . . .
H9 H 0.3950 0.4564 0.3699 0.040 Uiso 1 1 calc R U . . .
HH H 0.3768 0.5070 0.4008 0.040 Uiso 1 1 calc R U . . .
C01L C 0.2689(13) 0.4200(6) 0.2294(9) 0.052(4) Uani 1 1 d . . . . .
H10 H 0.3385 0.4202 0.2621 0.062 Uiso 1 1 calc R U . . .
HI H 0.2627 0.4397 0.1856 0.062 Uiso 1 1 calc R U . . .
C01M C 0.6470(11) 0.3622(6) 0.6970(8) 0.045(4) Uani 1 1 d . . . . .
H01O H 0.6407 0.3965 0.6860 0.054 Uiso 1 1 calc R U . . .
H01P H 0.6342 0.3566 0.7434 0.054 Uiso 1 1 calc R U . . .
C01N C 0.2759(11) 0.3524(5) 0.5851(7) 0.039(3) Uani 1 1 d . . . . .
H11 H 0.2229 0.3704 0.5937 0.047 Uiso 1 1 calc R U . . .
HJ H 0.3317 0.3503 0.6326 0.047 Uiso 1 1 calc R U . . .
C01O C 0.2233(13) 0.2897(6) 0.2433(9) 0.053(4) Uani 1 1 d . . . . .
H12 H 0.2570 0.2787 0.2100 0.064 Uiso 1 1 calc R U . . .
HK H 0.1519 0.2886 0.2157 0.064 Uiso 1 1 calc R U . . .
C01P C 0.8924(10) 0.2234(4) 0.5902(7) 0.034(3) Uani 1 1 d . . . . .
H01Q H 0.8467 0.2117 0.6139 0.041 Uiso 1 1 calc R U . . .
H01R H 0.9479 0.2010 0.6017 0.041 Uiso 1 1 calc R U . . .
C01Q C 0.6651(12) 0.4149(6) 0.3979(7) 0.046(3) Uani 1 1 d . . . . .
H01S H 0.6672 0.4369 0.3586 0.055 Uiso 1 1 calc R U . . .
H01T H 0.6209 0.4285 0.4215 0.055 Uiso 1 1 calc R U . . .
C01R C 0.6265(12) 0.3671(6) 0.3642(8) 0.050(4) Uani 1 1 d . . . . .
H01U H 0.5637 0.3719 0.3228 0.060 Uiso 1 1 calc R U . . .
H01V H 0.6732 0.3531 0.3434 0.060 Uiso 1 1 calc R U . . .
C01S C 0.5736(10) 0.3345(7) 0.6334(8) 0.049(4) Uani 1 1 d . . . . .
H01W H 0.5859 0.3002 0.6416 0.059 Uiso 1 1 calc R U . . .
H01X H 0.5064 0.3411 0.6320 0.059 Uiso 1 1 calc R U . . .
C01T C 0.2060(12) 0.2392(5) 0.4161(9) 0.049(4) Uani 1 1 d . . . . .
H13 H 0.2744 0.2424 0.4505 0.059 Uiso 1 1 calc R U . . .
HL H 0.1958 0.2059 0.3986 0.059 Uiso 1 1 calc R U . . .
C01U C 0.5143(10) 0.3442(6) 0.4286(7) 0.041(3) Uani 1 1 d . . . . .
H01Y H 0.4598 0.3313 0.3860 0.049 Uiso 1 1 calc R U . . .
HM H 0.5062 0.3790 0.4288 0.049 Uiso 1 1 calc R U . . .
C01V C 0.6057(11) 0.2831(6) 0.3914(8) 0.050(4) Uani 1 1 d . . . . .
H01Z H 0.5691 0.2825 0.3374 0.060 Uiso 1 1 calc R U . . .
HN H 0.5695 0.2635 0.4156 0.060 Uiso 1 1 calc R U . . .
C01W C -0.0726(14) 0.3576(8) -0.0036(10) 0.066(5) Uani 1 1 d . . . . .
H17 H -0.1382 0.3523 -0.0072 0.079 Uiso 1 1 calc R U . . .
C01X C 0.2388(15) 0.3690(6) 0.2039(9) 0.059(4) Uani 1 1 d . . . . .
H14 H 0.1692 0.3685 0.1712 0.070 Uiso 1 1 calc R U . . .
HO H 0.2783 0.3574 0.1751 0.070 Uiso 1 1 calc R U . . .
C01Y C 0.5082(10) 0.3235(6) 0.5012(9) 0.046(3) Uani 1 1 d . . . . .
H01 H 0.4420 0.3286 0.5027 0.055 Uiso 1 1 calc R U . . .
HP H 0.5213 0.2891 0.5037 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2391(11) 0.3014(5) 0.5566(8) 0.040(3) Uani 1 1 d . . . . .
H8A H 0.2922 0.2841 0.5469 0.048 Uiso 1 1 calc R U . . .
H8B H 0.2243 0.2842 0.5961 0.048 Uiso 1 1 calc R U . . .
C11 C -0.1113(13) 0.3006(6) 0.1727(9) 0.053(4) Uani 1 1 d . . . . .
H11A H -0.0625 0.3087 0.1530 0.063 Uiso 1 1 calc R U . . .
C12 C 0.2493(13) 0.2578(6) 0.3106(10) 0.053(4) Uani 1 1 d . . . . .
H12A H 0.2379 0.2243 0.2947 0.064 Uiso 1 1 calc R U . . .
H12B H 0.3193 0.2616 0.3410 0.064 Uiso 1 1 calc R U . . .
C1 C 0.1108(14) 0.3746(10) -0.0009(9) 0.074(6) Uani 1 1 d . . . . .
H1A H 0.1752 0.3789 -0.0008 0.088 Uiso 1 1 calc R U . . .
C2 C 0.0770(13) 0.3276(8) 0.0086(10) 0.068(5) Uani 1 1 d . . . . .
H2A H 0.1198 0.3013 0.0164 0.082 Uiso 1 1 calc R U . . .
C4 C -0.0440(19) 0.4038(8) -0.0096(13) 0.083(6) Uani 1 1 d . . . . .
H4A H -0.0875 0.4294 -0.0135 0.100 Uiso 1 1 calc R U . . .
C5 C 0.0514(17) 0.4119(8) -0.0097(10) 0.069(5) Uani 1 1 d . . . . .
H5A H 0.0725 0.4429 -0.0158 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pb1 Pb8 3.2474(7) 3_667 ?
Pb1 Pb9 3.2848(6) 3_667 ?
Pb1 Pb2 3.1782(7) . ?
Pb1 Pb3 3.1527(7) . ?
Pb1 Pb4 3.1417(6) . ?
Pb1 Fe1 2.9312(17) . ?
Pb8 Pb1 3.2474(7) 3_667 ?
Pb8 Pb9 3.2233(7) . ?
Pb8 Pb7 3.2580(7) 3_667 ?
Pb8 Pb3 3.1771(7) 3_667 ?
Pb8 Fe1 2.9309(18) 3_667 ?
Pb8 Fe2 2.8144(18) . ?
Pb9 Pb1 3.2847(6) 3_667 ?
Pb9 Pb7 3.2747(7) . ?
Pb9 Pb4 3.1550(7) 3_667 ?
Pb9 Fe1 2.9738(19) 3_667 ?
Pb9 Fe2 2.7910(19) . ?
Pb5 Pb2 3.2323(6) . ?
Pb5 Pb7 3.2865(7) 3_667 ?
Pb5 Pb4 3.1892(7) . ?
Pb5 Pb6 3.2091(7) . ?
Pb5 Fe1 2.9414(17) . ?
Pb5 Fe2 2.7941(19) . ?
Pb2 Pb3 3.1652(7) . ?
Pb2 Pb4 3.1393(7) . ?
Pb2 Pb6 3.2705(7) . ?
Pb2 Fe1 2.9241(18) . ?
Pb7 Pb8 3.2580(7) 3_667 ?
Pb7 Pb5 3.2864(7) 3_667 ?
Pb7 Pb3 3.6721(7) . ?
Pb7 Pb4 3.6524(7) 3_667 ?
Pb7 Pb6 3.2865(7) . ?
Pb7 Fe2 2.8732(19) . ?
Pb7 Fe2 2.8914(19) 3_667 ?
Pb3 Pb8 3.1772(7) 3_667 ?
Pb3 Pb6 3.1669(7) . ?
Pb3 Fe1 2.9740(18) . ?
Pb4 Pb9 3.1552(7) 3_667 ?
Pb4 Pb7 3.6524(7) 3_667 ?
Pb4 Fe1 2.9736(19) . ?
Pb6 Fe1 2.9577(19) . ?
Pb6 Fe2 2.8318(19) . ?
Fe1 Pb8 2.9309(17) 3_667 ?
Fe1 Pb9 2.9739(19) 3_667 ?
Fe1 Fe2 2.430(2) . ?
Fe1 Fe2 2.437(2) 3_667 ?
Fe2 Pb7 2.8915(19) 3_667 ?
Fe2 Fe1 2.437(2) 3_667 ?
Fe2 Fe2 2.327(4) 3_667 ?
K00C O00F 2.850(9) . ?
K00C O00G 2.813(9) . ?
K00C O00I 2.803(9) . ?
K00C O00K 2.814(8) . ?
K00C O00M 2.787(8) . ?
K00C O00O 2.829(10) . ?
K00C N00R 3.034(10) . ?
K00C N012 3.059(11) . ?
K00D O00E 2.873(9) . ?
K00D O00H 2.855(9) . ?
K00D O00J 2.789(9) . ?
K00D O00L 2.829(8) . ?
K00D O00N 2.848(9) . ?
K00D N00P 2.963(10) . ?
K00D N00Q 2.992(12) . ?
K00D O00S 2.837(10) . ?
O00E C00W 1.405(15) . ?
O00E C01K 1.462(14) . ?
O00F C00X 1.440(15) . ?
O00F C01A 1.436(16) . ?
O00G C01B 1.407(15) . ?
O00G C01P 1.431(15) . ?
O00H C013 1.417(17) . ?
O00H C017 1.423(17) . ?
O00I C00Z 1.427(15) . ?
O00I C01C 1.397(16) . ?
O00J C00V 1.407(17) . ?
O00J C018 1.420(17) . ?
O00K C01E 1.433(17) . ?
O00K C01Q 1.430(17) . ?
O00L C015 1.424(16) . ?
O00L C01N 1.399(15) . ?
O00M C01J 1.428(17) . ?
O00M C01M 1.419(16) . ?
O00N C01T 1.392(19) . ?
O00N C12 1.432(17) . ?
O00O C01S 1.400(17) . ?
O00O C01Y 1.448(17) . ?
N00P C019 1.499(17) . ?
N00P C01G 1.479(18) . ?
N00P C8 1.444(17) . ?
N00Q C011 1.440(19) . ?
N00Q C01D 1.504(18) . ?
N00Q C01L 1.453(19) . ?
N00R C00U 1.458(16) . ?
N00R C010 1.463(16) . ?
N00R C01F 1.503(16) . ?
O00S C01O 1.428(19) . ?
O00S C01X 1.43(2) . ?
N00T C00Y 1.311(19) . ?
N00T C016 1.34(2) . ?
C00U H00A 0.9700 . ?
C00U H00B 0.9700 . ?
C00U C01J 1.500(19) . ?
C00V H00G 0.9700 . ?
C00V H00H 0.9700 . ?
C00V C013 1.52(2) . ?
C00W H00I 0.9700 . ?
C00W H00J 0.9700 . ?
C00W C015 1.447(19) . ?
C00X H00C 0.9700 . ?
C00X H00D 0.9700 . ?
C00X C01E 1.44(2) . ?
C00Y H00Y 0.9300 . ?
C00Y C01H 1.36(2) . ?
C00Z H00E 0.9700 . ?
C00Z H00F 0.9700 . ?
C00Z C01V 1.53(2) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C01A 1.44(2) . ?
C011 H1 0.9700 . ?
C011 H 0.9700 . ?
C011 C01K 1.522(19) . ?
N012 C01R 1.48(2) . ?
N012 C01U 1.494(18) . ?
N012 C01V 1.46(2) . ?
C013 H2 0.9700 . ?
C013 HA 0.9700 . ?
N014 C01W 1.26(3) . ?
N014 C2 1.33(2) . ?
C015 H3 0.9700 . ?
C015 HB 0.9700 . ?
C016 H016 0.9300 . ?
C016 C01I 1.35(2) . ?
C017 H4 0.9700 . ?
C017 HC 0.9700 . ?
C017 C01G 1.50(2) . ?
C018 H5 0.9700 . ?
C018 HD 0.9700 . ?
C018 C01D 1.53(2) . ?
C019 H6 0.9700 . ?
C019 HE 0.9700 . ?
C019 C01T 1.49(2) . ?
C01A H01C 0.9700 . ?
C01A H01D 0.9700 . ?
C01B H01E 0.9700 . ?
C01B H01F 0.9700 . ?
C01B C01F 1.51(2) . ?
C01C H01G 0.9700 . ?
C01C H01H 0.9700 . ?
C01C C01P 1.501(18) . ?
C01D H7 0.9700 . ?
C01D HF 0.9700 . ?
C01E H01I 0.9700 . ?
C01E H01J 0.9700 . ?
C01F H01K 0.9700 . ?
C01F H01L 0.9700 . ?
C01G H8 0.9700 . ?
C01G HG 0.9700 . ?
C01H H15 0.9300 . ?
C01H C11 1.38(2) . ?
C01I H16 0.9300 . ?
C01I C11 1.40(2) . ?
C01J H01M 0.9700 . ?
C01J H01N 0.9700 . ?
C01K H9 0.9700 . ?
C01K HH 0.9700 . ?
C01L H10 0.9700 . ?
C01L HI 0.9700 . ?
C01L C01X 1.50(2) . ?
C01M H01O 0.9700 . ?
C01M H01P 0.9700 . ?
C01M C01S 1.50(2) . ?
C01N H11 0.9700 . ?
C01N HJ 0.9700 . ?
C01N C8 1.536(19) . ?
C01O H12 0.9700 . ?
C01O HK 0.9700 . ?
C01O C12 1.48(2) . ?
C01P H01Q 0.9700 . ?
C01P H01R 0.9700 . ?
C01Q H01S 0.9700 . ?
C01Q H01T 0.9700 . ?
C01Q C01R 1.49(2) . ?
C01R H01U 0.9700 . ?
C01R H01V 0.9700 . ?
C01S H01W 0.9700 . ?
C01S H01X 0.9700 . ?
C01T H13 0.9700 . ?
C01T HL 0.9700 . ?
C01U H01Y 0.9700 . ?
C01U HM 0.9700 . ?
C01U C01Y 1.52(2) . ?
C01V H01Z 0.9700 . ?
C01V HN 0.9700 . ?
C01W H17 0.9300 . ?
C01W C4 1.36(3) . ?
C01X H14 0.9700 . ?
C01X HO 0.9700 . ?
C01Y H01 0.9700 . ?
C01Y HP 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C1 H1A 0.9300 . ?
C1 C2 1.42(3) . ?
C1 C5 1.31(3) . ?
C2 H2A 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C5 1.39(3) . ?
C5 H5A 0.9300 . ?

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
Pb8 Pb1 Pb9 59.131(14) 3_667 3_667 ?
Pb2 Pb1 Pb8 105.555(18) . 3_667 ?
Pb2 Pb1 Pb9 105.177(17) . 3_667 ?
Pb3 Pb1 Pb8 59.506(15) . 3_667 ?
Pb3 Pb1 Pb9 107.129(17) . 3_667 ?
Pb3 Pb1 Pb2 59.993(16) . . ?
Pb4 Pb1 Pb8 106.306(17) . 3_667 ?
Pb4 Pb1 Pb9 58.757(15) . 3_667 ?
Pb4 Pb1 Pb2 59.564(16) . . ?
Pb4 Pb1 Pb3 108.468(18) . . ?
Fe1 Pb1 Pb8 56.36(4) . 3_667 ?
Fe1 Pb1 Pb9 56.82(4) . 3_667 ?
Fe1 Pb1 Pb2 57.02(4) . . ?
Fe1 Pb1 Pb3 58.39(4) . . ?
Fe1 Pb1 Pb4 58.51(4) . . ?
Pb1 Pb8 Pb7 116.139(19) 3_667 3_667 ?
Pb9 Pb8 Pb1 61.010(15) . 3_667 ?
Pb9 Pb8 Pb7 108.336(17) . 3_667 ?
Pb3 Pb8 Pb1 58.766(15) 3_667 3_667 ?
Pb3 Pb8 Pb9 108.047(19) 3_667 . ?
Pb3 Pb8 Pb7 69.574(16) 3_667 3_667 ?
Fe1 Pb8 Pb1 56.36(4) 3_667 3_667 ?
Fe1 Pb8 Pb9 57.56(4) 3_667 . ?
Fe1 Pb8 Pb7 65.81(4) 3_667 3_667 ?
Fe1 Pb8 Pb3 58.11(4) 3_667 3_667 ?
Fe2 Pb8 Pb1 99.01(4) . 3_667 ?
Fe2 Pb8 Pb9 54.56(4) . . ?
Fe2 Pb8 Pb7 56.30(4) . 3_667 ?
Fe2 Pb8 Pb3 101.45(4) . 3_667 ?
Fe2 Pb8 Fe1 50.15(5) . 3_667 ?
Pb8 Pb9 Pb1 59.858(14) . 3_667 ?
Pb8 Pb9 Pb7 108.251(17) . . ?
Pb7 Pb9 Pb1 115.422(19) . 3_667 ?
Pb4 Pb9 Pb1 58.356(15) 3_667 3_667 ?
Pb4 Pb9 Pb8 106.569(18) 3_667 . ?
Pb4 Pb9 Pb7 69.200(16) 3_667 . ?
Fe1 Pb9 Pb1 55.59(3) 3_667 3_667 ?
Fe1 Pb9 Pb8 56.28(4) 3_667 . ?
Fe1 Pb9 Pb7 66.07(3) 3_667 . ?
Fe1 Pb9 Pb4 57.96(4) 3_667 3_667 ?
Fe2 Pb9 Pb1 98.62(4) . 3_667 ?
Fe2 Pb9 Pb8 55.24(4) . . ?
Fe2 Pb9 Pb7 55.86(4) . . ?
Fe2 Pb9 Pb4 100.60(4) . 3_667 ?
Fe2 Pb9 Fe1 49.89(5) . 3_667 ?
Pb2 Pb5 Pb7 115.881(18) . 3_667 ?
Pb4 Pb5 Pb2 58.529(15) . . ?
Pb4 Pb5 Pb7 68.649(16) . 3_667 ?
Pb4 Pb5 Pb6 107.614(18) . . ?
Pb6 Pb5 Pb2 61.025(15) . . ?
Pb6 Pb5 Pb7 109.215(18) . 3_667 ?
Fe1 Pb5 Pb2 56.31(4) . . ?
Fe1 Pb5 Pb7 66.25(4) . 3_667 ?
Fe1 Pb5 Pb4 57.86(4) . . ?
Fe1 Pb5 Pb6 57.29(4) . . ?
Fe2 Pb5 Pb2 99.65(4) . . ?
Fe2 Pb5 Pb7 56.09(4) . 3_667 ?
Fe2 Pb5 Pb4 100.43(4) . . ?
Fe2 Pb5 Pb6 55.78(4) . . ?
Fe2 Pb5 Fe1 50.06(5) . . ?
Pb1 Pb2 Pb5 106.026(18) . . ?
Pb1 Pb2 Pb6 105.443(18) . . ?
Pb5 Pb2 Pb6 59.137(15) . . ?
Pb3 Pb2 Pb1 59.602(15) . . ?
Pb3 Pb2 Pb5 106.613(17) . . ?
Pb3 Pb2 Pb6 58.927(15) . . ?
Pb4 Pb2 Pb1 59.639(15) . . ?
Pb4 Pb2 Pb5 60.049(15) . . ?
Pb4 Pb2 Pb3 108.212(19) . . ?
Pb4 Pb2 Pb6 107.314(18) . . ?
Fe1 Pb2 Pb1 57.23(3) . . ?
Fe1 Pb2 Pb5 56.82(3) . . ?
Fe1 Pb2 Pb3 58.31(4) . . ?
Fe1 Pb2 Pb4 58.61(4) . . ?
Fe1 Pb2 Pb6 56.71(4) . . ?
Pb8 Pb7 Pb9 143.402(19) 3_667 . ?
Pb8 Pb7 Pb5 71.082(16) 3_667 3_667 ?
Pb8 Pb7 Pb3 54.177(14) 3_667 . ?
Pb8 Pb7 Pb4 125.481(19) 3_667 3_667 ?
Pb8 Pb7 Pb6 97.500(18) 3_667 . ?
Pb9 Pb7 Pb5 97.454(17) . 3_667 ?
Pb9 Pb7 Pb3 124.470(18) . . ?
Pb9 Pb7 Pb4 53.854(13) . 3_667 ?
Pb9 Pb7 Pb6 70.694(16) . . ?
Pb5 Pb7 Pb3 125.229(18) 3_667 . ?
Pb5 Pb7 Pb4 54.415(14) 3_667 3_667 ?
Pb5 Pb7 Pb6 143.377(19) 3_667 . ?
Pb4 Pb7 Pb3 177.285(17) 3_667 . ?
Pb6 Pb7 Pb3 53.797(13) . . ?
Pb6 Pb7 Pb4 124.539(17) . 3_667 ?
Fe2 Pb7 Pb8 91.07(4) . 3_667 ?
Fe2 Pb7 Pb8 54.08(4) 3_667 3_667 ?
Fe2 Pb7 Pb9 53.51(4) . . ?
Fe2 Pb7 Pb9 90.79(4) 3_667 . ?
Fe2 Pb7 Pb5 53.31(4) 3_667 3_667 ?
Fe2 Pb7 Pb5 90.45(4) . 3_667 ?
Fe2 Pb7 Pb3 89.24(4) 3_667 . ?
Fe2 Pb7 Pb3 88.98(4) . . ?
Fe2 Pb7 Pb4 88.65(4) 3_667 3_667 ?
Fe2 Pb7 Pb4 88.33(4) . 3_667 ?
Fe2 Pb7 Pb6 54.24(4) . . ?
Fe2 Pb7 Pb6 91.39(4) 3_667 . ?
Fe2 Pb7 Fe2 47.62(7) . 3_667 ?
Pb1 Pb3 Pb8 61.731(15) . 3_667 ?
Pb1 Pb3 Pb2 60.405(15) . . ?
Pb1 Pb3 Pb7 107.750(17) . . ?
Pb1 Pb3 Pb6 108.587(18) . . ?
Pb8 Pb3 Pb7 56.248(14) 3_667 . ?
Pb2 Pb3 Pb8 107.564(18) . 3_667 ?
Pb2 Pb3 Pb7 107.929(16) . . ?
Pb2 Pb3 Pb6 62.196(16) . . ?
Pb6 Pb3 Pb8 101.719(17) . 3_667 ?
Pb6 Pb3 Pb7 56.869(14) . . ?
Fe1 Pb3 Pb1 57.08(4) . . ?
Fe1 Pb3 Pb8 56.80(3) . 3_667 ?
Fe1 Pb3 Pb2 56.79(4) . . ?
Fe1 Pb3 Pb7 59.91(4) . . ?
Fe1 Pb3 Pb6 57.48(4) . . ?
Pb1 Pb4 Pb9 62.886(15) . 3_667 ?
Pb1 Pb4 Pb5 107.963(19) . . ?
Pb1 Pb4 Pb7 109.176(17) . 3_667 ?
Pb9 Pb4 Pb5 102.024(18) 3_667 . ?
Pb9 Pb4 Pb7 56.946(13) 3_667 3_667 ?
Pb5 Pb4 Pb7 56.937(14) . 3_667 ?
Pb2 Pb4 Pb1 60.797(16) . . ?
Pb2 Pb4 Pb9 109.300(18) . 3_667 ?
Pb2 Pb4 Pb5 61.422(16) . . ?
Pb2 Pb4 Pb7 108.635(18) . 3_667 ?
Fe1 Pb4 Pb1 57.20(3) . . ?
Fe1 Pb4 Pb9 57.97(4) . 3_667 ?
Fe1 Pb4 Pb5 56.89(3) . . ?
Fe1 Pb4 Pb2 57.08(4) . . ?
Fe1 Pb4 Pb7 61.05(4) . 3_667 ?
Pb5 Pb6 Pb2 59.838(15) . . ?
Pb5 Pb6 Pb7 107.408(18) . . ?
Pb2 Pb6 Pb7 115.222(19) . . ?
Pb3 Pb6 Pb5 107.137(18) . . ?
Pb3 Pb6 Pb2 58.877(15) . . ?
Pb3 Pb6 Pb7 69.334(16) . . ?
Fe1 Pb6 Pb5 56.80(4) . . ?
Fe1 Pb6 Pb2 55.73(4) . . ?
Fe1 Pb6 Pb7 65.15(4) . . ?
Fe1 Pb6 Pb3 57.98(4) . . ?
Fe2 Pb6 Pb5 54.67(4) . . ?
Fe2 Pb6 Pb2 97.97(4) . . ?
Fe2 Pb6 Pb7 55.42(4) . . ?
Fe2 Pb6 Pb3 100.66(4) . . ?
Fe2 Pb6 Fe1 49.59(5) . . ?
Pb1 Fe1 Pb9 67.59(4) . 3_667 ?
Pb1 Fe1 Pb5 121.37(6) . . ?
Pb1 Fe1 Pb3 64.53(4) . . ?
Pb1 Fe1 Pb4 64.29(4) . . ?
Pb1 Fe1 Pb6 121.24(6) . . ?
Pb8 Fe1 Pb1 67.28(4) 3_667 . ?
Pb8 Fe1 Pb9 66.16(4) 3_667 3_667 ?
Pb8 Fe1 Pb5 170.81(7) 3_667 . ?
Pb8 Fe1 Pb3 65.10(4) 3_667 . ?
Pb8 Fe1 Pb4 119.99(6) 3_667 . ?
Pb8 Fe1 Pb6 113.35(6) 3_667 . ?
Pb9 Fe1 Pb3 121.11(6) 3_667 . ?
Pb5 Fe1 Pb9 112.95(6) . 3_667 ?
Pb5 Fe1 Pb3 120.27(6) . . ?
Pb5 Fe1 Pb4 65.25(4) . . ?
Pb5 Fe1 Pb6 65.91(4) . . ?
Pb2 Fe1 Pb1 65.75(4) . . ?
Pb2 Fe1 Pb8 121.84(6) . 3_667 ?
Pb2 Fe1 Pb9 121.02(6) . 3_667 ?
Pb2 Fe1 Pb5 66.88(4) . . ?
Pb2 Fe1 Pb3 64.90(4) . . ?
Pb2 Fe1 Pb4 64.31(4) . . ?
Pb2 Fe1 Pb6 67.56(4) . . ?
Pb4 Fe1 Pb9 64.08(4) . 3_667 ?
Pb4 Fe1 Pb3 118.35(6) . . ?
Pb6 Fe1 Pb9 170.73(7) . 3_667 ?
Pb6 Fe1 Pb3 64.54(4) . . ?
Pb6 Fe1 Pb4 121.05(6) . . ?
Fe2 Fe1 Pb1 118.41(8) 3_667 . ?
Fe2 Fe1 Pb1 175.52(9) . . ?
Fe2 Fe1 Pb8 62.44(6) 3_667 3_667 ?
Fe2 Fe1 Pb8 109.36(8) . 3_667 ?
Fe2 Fe1 Pb9 61.15(6) 3_667 3_667 ?
Fe2 Fe1 Pb9 108.54(8) . 3_667 ?
Fe2 Fe1 Pb5 61.82(6) . . ?
Fe2 Fe1 Pb5 108.77(7) 3_667 . ?
Fe2 Fe1 Pb2 175.52(8) 3_667 . ?
Fe2 Fe1 Pb2 118.70(8) . . ?
Fe2 Fe1 Pb3 117.22(8) . . ?
Fe2 Fe1 Pb3 117.89(8) 3_667 . ?
Fe2 Fe1 Pb4 116.53(8) . . ?
Fe2 Fe1 Pb4 115.34(8) 3_667 . ?
Fe2 Fe1 Pb6 110.03(8) 3_667 . ?
Fe2 Fe1 Pb6 62.51(6) . . ?
Fe2 Fe1 Fe2 57.13(9) . 3_667 ?
Pb8 Fe2 Pb7 135.57(7) . . ?
Pb8 Fe2 Pb7 69.62(4) . 3_667 ?
Pb8 Fe2 Pb6 125.32(7) . . ?
Pb9 Fe2 Pb8 70.20(4) . . ?
Pb9 Fe2 Pb5 124.42(7) . . ?
Pb9 Fe2 Pb7 70.62(5) . . ?
Pb9 Fe2 Pb7 135.24(7) . 3_667 ?
Pb9 Fe2 Pb6 84.92(5) . . ?
Pb5 Fe2 Pb8 85.42(5) . . ?
Pb5 Fe2 Pb7 70.60(5) . 3_667 ?
Pb5 Fe2 Pb7 134.97(7) . . ?
Pb5 Fe2 Pb6 69.55(4) . . ?
Pb7 Fe2 Pb7 132.38(7) . 3_667 ?
Pb6 Fe2 Pb7 70.35(4) . . ?
Pb6 Fe2 Pb7 135.41(7) . 3_667 ?
Fe1 Fe2 Pb8 67.41(6) 3_667 . ?
Fe1 Fe2 Pb8 144.60(9) . . ?
Fe1 Fe2 Pb9 144.35(9) . . ?
Fe1 Fe2 Pb9 68.95(6) 3_667 . ?
Fe1 Fe2 Pb5 68.12(6) . . ?
Fe1 Fe2 Pb5 144.18(9) 3_667 . ?
Fe1 Fe2 Pb7 78.04(7) 3_667 3_667 ?
Fe1 Fe2 Pb7 79.60(7) 3_667 . ?
Fe1 Fe2 Pb7 79.33(7) . 3_667 ?
Fe1 Fe2 Pb7 78.50(6) . . ?
Fe1 Fe2 Pb6 67.90(6) . . ?
Fe1 Fe2 Pb6 145.44(9) 3_667 . ?
Fe1 Fe2 Fe1 122.87(9) . 3_667 ?
Fe2 Fe2 Pb8 116.67(11) 3_667 . ?
Fe2 Fe2 Pb9 118.20(11) 3_667 . ?
Fe2 Fe2 Pb5 117.38(11) 3_667 . ?
Fe2 Fe2 Pb7 65.78(8) 3_667 3_667 ?
Fe2 Fe2 Pb7 66.60(8) 3_667 . ?
Fe2 Fe2 Pb6 118.00(11) 3_667 . ?
Fe2 Fe2 Fe1 61.58(8) 3_667 . ?
Fe2 Fe2 Fe1 61.29(9) 3_667 3_667 ?
O00F K00C N00R 60.3(3) . . ?
O00F K00C N012 119.8(3) . . ?
O00G K00C O00F 99.3(3) . . ?
O00G K00C O00K 124.6(3) . . ?
O00G K00C O00O 132.1(3) . . ?
O00G K00C N00R 60.2(3) . . ?
O00G K00C N012 119.1(3) . . ?
O00I K00C O00F 136.9(3) . . ?
O00I K00C O00G 60.2(3) . . ?
O00I K00C O00K 98.7(3) . . ?
O00I K00C O00O 94.9(3) . . ?
O00I K00C N00R 120.0(3) . . ?
O00I K00C N012 59.4(3) . . ?
O00K K00C O00F 60.0(3) . . ?
O00K K00C O00O 97.4(3) . . ?
O00K K00C N00R 119.9(3) . . ?
O00K K00C N012 60.1(3) . . ?
O00M K00C O00F 97.3(3) . . ?
O00M K00C O00G 95.1(3) . . ?
O00M K00C O00I 120.5(3) . . ?
O00M K00C O00K 135.2(3) . . ?
O00M K00C O00O 61.1(3) . . ?
O00M K00C N00R 59.7(3) . . ?
O00M K00C N012 120.9(3) . . ?
O00O K00C O00F 123.0(3) . . ?
O00O K00C N00R 120.4(3) . . ?
O00O K00C N012 60.2(3) . . ?
N00R K00C N012 179.3(3) . . ?
O00E K00D N00P 119.1(3) . . ?
O00E K00D N00Q 59.7(3) . . ?
O00H K00D O00E 118.1(3) . . ?
O00H K00D N00P 60.8(3) . . ?
O00H K00D N00Q 120.6(3) . . ?
O00J K00D O00E 97.3(3) . . ?
O00J K00D O00H 60.0(3) . . ?
O00J K00D O00L 136.7(3) . . ?
O00J K00D O00N 118.7(3) . . ?
O00J K00D N00P 119.8(3) . . ?
O00J K00D N00Q 61.7(3) . . ?
O00J K00D O00S 98.1(3) . . ?
O00L K00D O00E 59.2(2) . . ?
O00L K00D O00H 97.3(3) . . ?
O00L K00D O00N 99.1(3) . . ?
O00L K00D N00P 60.8(3) . . ?
O00L K00D N00Q 117.8(3) . . ?
O00L K00D O00S 119.7(3) . . ?
O00N K00D O00E 139.3(3) . . ?
O00N K00D O00H 97.2(3) . . ?
O00N K00D N00P 60.0(3) . . ?
O00N K00D N00Q 120.0(3) . . ?
N00P K00D N00Q 178.4(3) . . ?
O00S K00D O00E 98.5(3) . . ?
O00S K00D O00H 138.2(3) . . ?
O00S K00D O00N 60.4(3) . . ?
O00S K00D N00P 119.2(3) . . ?
O00S K00D N00Q 60.5(3) . . ?
C00W O00E K00D 115.8(7) . . ?
C00W O00E C01K 111.8(9) . . ?
C01K O00E K00D 117.7(7) . . ?
C00X O00F K00C 113.5(7) . . ?
C00X O00F C01A 114.6(11) . . ?
C01A O00F K00C 113.7(7) . . ?
C01B O00G K00C 119.0(7) . . ?
C01B O00G C01P 108.7(9) . . ?
C01P O00G K00C 114.4(7) . . ?
C013 O00H K00D 113.8(7) . . ?
C013 O00H C017 110.6(10) . . ?
C017 O00H K00D 116.5(8) . . ?
C00Z O00I K00C 116.7(8) . . ?
C01C O00I K00C 116.0(7) . . ?
C01C O00I C00Z 111.1(10) . . ?
C00V O00J K00D 117.4(8) . . ?
C00V O00J C018 109.0(11) . . ?
C018 O00J K00D 117.0(8) . . ?
C01E O00K K00C 113.8(7) . . ?
C01E O00K C01Q 111.6(10) . . ?
C01Q O00K K00C 116.0(8) . . ?
C015 O00L K00D 115.4(7) . . ?
C01N O00L K00D 117.5(7) . . ?
C01N O00L C015 111.4(9) . . ?
C01J O00M K00C 117.7(7) . . ?
C01M O00M K00C 113.9(7) . . ?
C01M O00M C01J 110.7(10) . . ?
C01T O00N K00D 118.2(8) . . ?
C01T O00N C12 112.3(12) . . ?
C12 O00N K00D 114.0(8) . . ?
C01S O00O K00C 111.6(7) . . ?
C01S O00O C01Y 111.9(11) . . ?
C01Y O00O K00C 116.4(8) . . ?
C019 N00P K00D 110.4(7) . . ?
C01G N00P K00D 110.5(8) . . ?
C01G N00P C019 106.7(11) . . ?
C8 N00P K00D 109.7(7) . . ?
C8 N00P C019 108.8(10) . . ?
C8 N00P C01G 110.6(11) . . ?
C011 N00Q K00D 111.5(8) . . ?
C011 N00Q C01D 107.2(12) . . ?
C011 N00Q C01L 110.2(11) . . ?
C01D N00Q K00D 108.4(8) . . ?
C01L N00Q K00D 110.6(9) . . ?
C01L N00Q C01D 108.8(12) . . ?
C00U N00R K00C 110.1(7) . . ?
C00U N00R C010 110.5(10) . . ?
C00U N00R C01F 110.5(10) . . ?
C010 N00R K00C 108.0(7) . . ?
C010 N00R C01F 109.6(11) . . ?
C01F N00R K00C 108.1(7) . . ?
C01O O00S K00D 112.8(8) . . ?
C01O O00S C01X 111.0(11) . . ?
C01X O00S K00D 116.8(9) . . ?
C00Y N00T C016 118.4(13) . . ?
N00R C00U H00A 109.0 . . ?
N00R C00U H00B 109.0 . . ?
N00R C00U C01J 112.9(10) . . ?
H00A C00U H00B 107.8 . . ?
C01J C00U H00A 109.0 . . ?
C01J C00U H00B 109.0 . . ?
O00J C00V H00G 109.8 . . ?
O00J C00V H00H 109.8 . . ?
O00J C00V C013 109.3(11) . . ?
H00G C00V H00H 108.3 . . ?
C013 C00V H00G 109.8 . . ?
C013 C00V H00H 109.8 . . ?
O00E C00W H00I 109.3 . . ?
O00E C00W H00J 109.3 . . ?
O00E C00W C015 111.7(11) . . ?
H00I C00W H00J 107.9 . . ?
C015 C00W H00I 109.3 . . ?
C015 C00W H00J 109.3 . . ?
O00F C00X H00C 109.9 . . ?
O00F C00X H00D 109.9 . . ?
O00F C00X C01E 108.9(12) . . ?
H00C C00X H00D 108.3 . . ?
C01E C00X H00C 109.9 . . ?
C01E C00X H00D 109.9 . . ?
N00T C00Y H00Y 118.0 . . ?
N00T C00Y C01H 124.0(14) . . ?
C01H C00Y H00Y 118.0 . . ?
O00I C00Z H00E 110.1 . . ?
O00I C00Z H00F 110.1 . . ?
O00I C00Z C01V 107.9(11) . . ?
H00E C00Z H00F 108.4 . . ?
C01V C00Z H00E 110.1 . . ?
C01V C00Z H00F 110.1 . . ?
N00R C010 H01A 108.5 . . ?
N00R C010 H01B 108.5 . . ?
H01A C010 H01B 107.5 . . ?
C01A C010 N00R 115.0(11) . . ?
C01A C010 H01A 108.5 . . ?
C01A C010 H01B 108.5 . . ?
N00Q C011 H1 108.7 . . ?
N00Q C011 H 108.7 . . ?
N00Q C011 C01K 114.2(11) . . ?
H1 C011 H 107.6 . . ?
C01K C011 H1 108.7 . . ?
C01K C011 H 108.7 . . ?
C01R N012 K00C 108.9(8) . . ?
C01R N012 C01U 109.2(12) . . ?
C01U N012 K00C 109.3(7) . . ?
C01V N012 K00C 110.2(8) . . ?
C01V N012 C01R 111.1(12) . . ?
C01V N012 C01U 108.1(12) . . ?
O00H C013 C00V 109.3(11) . . ?
O00H C013 H2 109.8 . . ?
O00H C013 HA 109.8 . . ?
C00V C013 H2 109.8 . . ?
C00V C013 HA 109.8 . . ?
H2 C013 HA 108.3 . . ?
C01W N014 C2 119.3(18) . . ?
O00L C015 C00W 111.9(11) . . ?
O00L C015 H3 109.2 . . ?
O00L C015 HB 109.2 . . ?
C00W C015 H3 109.2 . . ?
C00W C015 HB 109.2 . . ?
H3 C015 HB 107.9 . . ?
N00T C016 H016 119.2 . . ?
N00T C016 C01I 121.6(13) . . ?
C01I C016 H016 119.2 . . ?
O00H C017 H4 109.7 . . ?
O00H C017 HC 109.7 . . ?
O00H C017 C01G 109.8(11) . . ?
H4 C017 HC 108.2 . . ?
C01G C017 H4 109.7 . . ?
C01G C017 HC 109.7 . . ?
O00J C018 H5 109.7 . . ?
O00J C018 HD 109.7 . . ?
O00J C018 C01D 109.9(13) . . ?
H5 C018 HD 108.2 . . ?
C01D C018 H5 109.7 . . ?
C01D C018 HD 109.7 . . ?
N00P C019 H6 109.0 . . ?
N00P C019 HE 109.0 . . ?
H6 C019 HE 107.8 . . ?
C01T C019 N00P 112.9(11) . . ?
C01T C019 H6 109.0 . . ?
C01T C019 HE 109.0 . . ?
O00F C01A C010 110.1(11) . . ?
O00F C01A H01C 109.6 . . ?
O00F C01A H01D 109.6 . . ?
C010 C01A H01C 109.6 . . ?
C010 C01A H01D 109.6 . . ?
H01C C01A H01D 108.2 . . ?
O00G C01B H01E 109.9 . . ?
O00G C01B H01F 109.9 . . ?
O00G C01B C01F 109.0(10) . . ?
H01E C01B H01F 108.3 . . ?
C01F C01B H01E 109.9 . . ?
C01F C01B H01F 109.9 . . ?
O00I C01C H01G 109.2 . . ?
O00I C01C H01H 109.2 . . ?
O00I C01C C01P 112.0(11) . . ?
H01G C01C H01H 107.9 . . ?
C01P C01C H01G 109.2 . . ?
C01P C01C H01H 109.2 . . ?
N00Q C01D C018 112.4(12) . . ?
N00Q C01D H7 109.1 . . ?
N00Q C01D HF 109.1 . . ?
C018 C01D H7 109.1 . . ?
C018 C01D HF 109.1 . . ?
H7 C01D HF 107.9 . . ?
O00K C01E C00X 110.4(12) . . ?
O00K C01E H01I 109.6 . . ?
O00K C01E H01J 109.6 . . ?
C00X C01E H01I 109.6 . . ?
C00X C01E H01J 109.6 . . ?
H01I C01E H01J 108.1 . . ?
N00R C01F C01B 113.0(12) . . ?
N00R C01F H01K 109.0 . . ?
N00R C01F H01L 109.0 . . ?
C01B C01F H01K 109.0 . . ?
C01B C01F H01L 109.0 . . ?
H01K C01F H01L 107.8 . . ?
N00P C01G C017 114.1(11) . . ?
N00P C01G H8 108.7 . . ?
N00P C01G HG 108.7 . . ?
C017 C01G H8 108.7 . . ?
C017 C01G HG 108.7 . . ?
H8 C01G HG 107.6 . . ?
C00Y C01H H15 120.6 . . ?
C00Y C01H C11 118.8(15) . . ?
C11 C01H H15 120.6 . . ?
C016 C01I H16 119.9 . . ?
C016 C01I C11 120.2(15) . . ?
C11 C01I H16 119.9 . . ?
O00M C01J C00U 109.0(10) . . ?
O00M C01J H01M 109.9 . . ?
O00M C01J H01N 109.9 . . ?
C00U C01J H01M 109.9 . . ?
C00U C01J H01N 109.9 . . ?
H01M C01J H01N 108.3 . . ?
O00E C01K C011 107.3(10) . . ?
O00E C01K H9 110.3 . . ?
O00E C01K HH 110.3 . . ?
C011 C01K H9 110.3 . . ?
C011 C01K HH 110.3 . . ?
H9 C01K HH 108.5 . . ?
N00Q C01L H10 108.8 . . ?
N00Q C01L HI 108.8 . . ?
N00Q C01L C01X 113.8(12) . . ?
H10 C01L HI 107.7 . . ?
C01X C01L H10 108.8 . . ?
C01X C01L HI 108.8 . . ?
O00M C01M H01O 110.0 . . ?
O00M C01M H01P 110.0 . . ?
O00M C01M C01S 108.3(11) . . ?
H01O C01M H01P 108.4 . . ?
C01S C01M H01O 110.0 . . ?
C01S C01M H01P 110.0 . . ?
O00L C01N H11 109.7 . . ?
O00L C01N HJ 109.7 . . ?
O00L C01N C8 109.7(10) . . ?
H11 C01N HJ 108.2 . . ?
C8 C01N H11 109.7 . . ?
C8 C01N HJ 109.7 . . ?
O00S C01O H12 109.8 . . ?
O00S C01O HK 109.8 . . ?
O00S C01O C12 109.2(13) . . ?
H12 C01O HK 108.3 . . ?
C12 C01O H12 109.8 . . ?
C12 C01O HK 109.8 . . ?
O00G C01P C01C 107.4(10) . . ?
O00G C01P H01Q 110.2 . . ?
O00G C01P H01R 110.2 . . ?
C01C C01P H01Q 110.2 . . ?
C01C C01P H01R 110.2 . . ?
H01Q C01P H01R 108.5 . . ?
O00K C01Q H01S 109.7 . . ?
O00K C01Q H01T 109.7 . . ?
O00K C01Q C01R 109.9(12) . . ?
H01S C01Q H01T 108.2 . . ?
C01R C01Q H01S 109.7 . . ?
C01R C01Q H01T 109.7 . . ?
N012 C01R C01Q 113.5(12) . . ?
N012 C01R H01U 108.9 . . ?
N012 C01R H01V 108.9 . . ?
C01Q C01R H01U 108.9 . . ?
C01Q C01R H01V 108.9 . . ?
H01U C01R H01V 107.7 . . ?
O00O C01S C01M 110.4(12) . . ?
O00O C01S H01W 109.6 . . ?
O00O C01S H01X 109.6 . . ?
C01M C01S H01W 109.6 . . ?
C01M C01S H01X 109.6 . . ?
H01W C01S H01X 108.1 . . ?
O00N C01T C019 109.9(12) . . ?
O00N C01T H13 109.7 . . ?
O00N C01T HL 109.7 . . ?
C019 C01T H13 109.7 . . ?
C019 C01T HL 109.7 . . ?
H13 C01T HL 108.2 . . ?
N012 C01U H01Y 109.0 . . ?
N012 C01U HM 109.0 . . ?
N012 C01U C01Y 112.8(11) . . ?
H01Y C01U HM 107.8 . . ?
C01Y C01U H01Y 109.0 . . ?
C01Y C01U HM 109.0 . . ?
C00Z C01V H01Z 109.1 . . ?
C00Z C01V HN 109.1 . . ?
N012 C01V C00Z 112.3(12) . . ?
N012 C01V H01Z 109.1 . . ?
N012 C01V HN 109.1 . . ?
H01Z C01V HN 107.9 . . ?
N014 C01W H17 117.9 . . ?
N014 C01W C4 124.2(19) . . ?
C4 C01W H17 117.9 . . ?
O00S C01X C01L 110.7(12) . . ?
O00S C01X H14 109.5 . . ?
O00S C01X HO 109.5 . . ?
C01L C01X H14 109.5 . . ?
C01L C01X HO 109.5 . . ?
H14 C01X HO 108.1 . . ?
O00O C01Y C01U 108.3(11) . . ?
O00O C01Y H01 110.0 . . ?
O00O C01Y HP 110.0 . . ?
C01U C01Y H01 110.0 . . ?
C01U C01Y HP 110.0 . . ?
H01 C01Y HP 108.4 . . ?
N00P C8 C01N 113.4(11) . . ?
N00P C8 H8A 108.9 . . ?
N00P C8 H8B 108.9 . . ?
C01N C8 H8A 108.9 . . ?
C01N C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C01H C11 C01I 116.9(16) . . ?
C01H C11 H11A 121.5 . . ?
C01I C11 H11A 121.5 . . ?
O00N C12 C01O 109.8(13) . . ?
O00N C12 H12A 109.7 . . ?
O00N C12 H12B 109.7 . . ?
C01O C12 H12A 109.7 . . ?
C01O C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C2 C1 H1A 119.9 . . ?
C5 C1 H1A 119.9 . . ?
C5 C1 C2 120.2(17) . . ?
N014 C2 C1 119.6(19) . . ?
N014 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C01W C4 H4A 120.7 . . ?
C01W C4 C5 119(2) . . ?
C5 C4 H4A 120.7 . . ?
C1 C5 C4 117.9(19) . . ?
C1 C5 H5A 121.1 . . ?
C4 C5 H5A 121.1 . . ?

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
K00C O00F C00X C01E 48.3(13) . . . . ?
K00C O00F C01A C010 -55.2(13) . . . . ?
K00C O00G C01B C01F -50.9(13) . . . . ?
K00C O00G C01P C01C 50.9(12) . . . . ?
K00C O00I C00Z C01V -58.8(14) . . . . ?
K00C O00I C01C C01P 42.7(13) . . . . ?
K00C O00K C01E C00X 50.5(14) . . . . ?
K00C O00K C01Q C01R -56.1(13) . . . . ?
K00C O00M C01J C00U -54.5(12) . . . . ?
K00C O00M C01M C01S 49.1(13) . . . . ?
K00C O00O C01S C01M 50.5(14) . . . . ?
K00C O00O C01Y C01U -56.5(13) . . . . ?
K00C N00R C00U C01J -40.2(12) . . . . ?
K00C N00R C010 C01A -42.0(13) . . . . ?
K00C N00R C01F C01B -44.3(12) . . . . ?
K00C N012 C01R C01Q -39.4(15) . . . . ?
K00C N012 C01U C01Y -40.9(14) . . . . ?
K00C N012 C01V C00Z -38.8(14) . . . . ?
K00D O00E C00W C015 -41.7(12) . . . . ?
K00D O00E C01K C011 48.0(12) . . . . ?
K00D O00H C013 C00V -48.6(12) . . . . ?
K00D O00H C017 C01G 48.7(13) . . . . ?
K00D O00J C00V C013 -45.6(14) . . . . ?
K00D O00J C018 C01D 51.2(15) . . . . ?
K00D O00L C015 C00W -46.8(13) . . . . ?
K00D O00L C01N C8 46.1(14) . . . . ?
K00D O00N C01T C019 48.5(14) . . . . ?
K00D O00N C12 C01O -46.1(15) . . . . ?
K00D N00P C019 C01T 43.8(13) . . . . ?
K00D N00P C01G C017 42.7(14) . . . . ?
K00D N00P C8 C01N 46.0(13) . . . . ?
K00D N00Q C011 C01K 45.9(12) . . . . ?
K00D N00Q C01D C018 43.3(15) . . . . ?
K00D N00Q C01L C01X 42.7(16) . . . . ?
K00D O00S C01O C12 -52.8(15) . . . . ?
K00D O00S C01X C01L 48.0(17) . . . . ?
O00E C00W C015 O00L 59.4(15) . . . . ?
O00F C00X C01E O00K -66.8(15) . . . . ?
O00G C01B C01F N00R 64.8(14) . . . . ?
O00H C017 C01G N00P -62.7(16) . . . . ?
O00I C00Z C01V N012 65.4(16) . . . . ?
O00I C01C C01P O00G -62.6(15) . . . . ?
O00J C00V C013 O00H 62.8(15) . . . . ?
O00J C018 C01D N00Q -64.9(18) . . . . ?
O00K C01Q C01R N012 65.3(17) . . . . ?
O00L C01N C8 N00P -63.6(16) . . . . ?
O00M C01M C01S O00O -68.4(15) . . . . ?
N00P C019 C01T O00N -62.6(15) . . . . ?
N00Q C011 C01K O00E -63.5(14) . . . . ?
N00Q C01L C01X O00S -62(2) . . . . ?
N00R C00U C01J O00M 63.7(15) . . . . ?
N00R C010 C01A O00F 68.2(15) . . . . ?
O00S C01O C12 O00N 67.2(17) . . . . ?
N00T C00Y C01H C11 1(2) . . . . ?
N00T C016 C01I C11 -1(2) . . . . ?
C00U N00R C010 C01A -162.5(12) . . . . ?
C00U N00R C01F C01B 76.2(13) . . . . ?
C00V O00J C018 C01D -172.6(12) . . . . ?
C00W O00E C01K C011 -174.4(10) . . . . ?
C00X O00F C01A C010 172.0(11) . . . . ?
C00Y N00T C016 C01I 1(2) . . . . ?
C00Y C01H C11 C01I -1(2) . . . . ?
C00Z O00I C01C C01P 179.1(11) . . . . ?
C010 N00R C00U C01J 78.9(13) . . . . ?
C010 N00R C01F C01B -161.8(11) . . . . ?
C011 N00Q C01D C018 -77.2(15) . . . . ?
C011 N00Q C01L C01X 166.4(14) . . . . ?
N012 C01U C01Y O00O 66.0(16) . . . . ?
C013 O00H C017 C01G -179.2(12) . . . . ?
N014 C01W C4 C5 4(3) . . . . ?
C015 O00L C01N C8 -177.5(11) . . . . ?
C016 N00T C00Y C01H -1(2) . . . . ?
C016 C01I C11 C01H 2(2) . . . . ?
C017 O00H C013 C00V 178.0(11) . . . . ?
C018 O00J C00V C013 178.4(12) . . . . ?
C019 N00P C01G C017 -77.4(14) . . . . ?
C019 N00P C8 C01N 166.9(12) . . . . ?
C01A O00F C00X C01E -178.7(12) . . . . ?
C01B O00G C01P C01C -173.3(11) . . . . ?
C01C O00I C00Z C01V 165.2(12) . . . . ?
C01D N00Q C011 C01K 164.3(11) . . . . ?
C01D N00Q C01L C01X -76.2(17) . . . . ?
C01E O00K C01Q C01R 171.2(12) . . . . ?
C01F N00R C00U C01J -159.6(11) . . . . ?
C01F N00R C010 C01A 75.6(14) . . . . ?
C01G N00P C019 C01T 164.0(12) . . . . ?
C01G N00P C8 C01N -76.2(14) . . . . ?
C01J O00M C01M C01S -175.6(11) . . . . ?
C01K O00E C00W C015 179.8(11) . . . . ?
C01L N00Q C011 C01K -77.3(14) . . . . ?
C01L N00Q C01D C018 163.6(13) . . . . ?
C01M O00M C01J C00U 172.0(11) . . . . ?
C01N O00L C015 C00W 175.8(12) . . . . ?
C01O O00S C01X C01L 179.2(14) . . . . ?
C01P O00G C01B C01F 175.7(11) . . . . ?
C01Q O00K C01E C00X -175.7(12) . . . . ?
C01R N012 C01U C01Y -160.0(12) . . . . ?
C01R N012 C01V C00Z 82.0(15) . . . . ?
C01S O00O C01Y C01U 173.5(12) . . . . ?
C01T O00N C12 C01O 176.1(13) . . . . ?
C01U N012 C01R C01Q 79.9(15) . . . . ?
C01U N012 C01V C00Z -158.1(12) . . . . ?
C01V N012 C01R C01Q -161.0(13) . . . . ?
C01V N012 C01U C01Y 79.0(14) . . . . ?
C01W N014 C2 C1 -1(3) . . . . ?
C01W C4 C5 C1 -3(3) . . . . ?
C01X O00S C01O C12 174.0(13) . . . . ?
C01Y O00O C01S C01M -177.0(12) . . . . ?
C8 N00P C019 C01T -76.6(14) . . . . ?
C8 N00P C01G C017 164.4(12) . . . . ?
C12 O00N C01T C019 -175.6(12) . . . . ?
C2 N014 C01W C4 -3(3) . . . . ?
C2 C1 C5 C4 0(3) . . . . ?
C5 C1 C2 N014 2(3) . . . . ?

_smtbx_masks_special_details     ?
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 -0.040 0.139 0.695 10.3 0.0 ?
2 0.040 0.861 0.305 10.3 1.6 ?
3 0.100 0.590 0.875 7.2 0.0 ?
4 0.125 0.442 0.556 8.7 0.0 ?
5 0.162 0.493 0.083 7.2 1.3 ?
6 0.338 -0.007 0.417 7.2 1.3 ?
7 0.375 0.942 0.944 8.7 0.0 ?
8 0.400 0.090 0.625 7.2 0.0 ?
9 0.460 0.361 0.195 10.3 0.5 ?
10 0.540 0.639 0.805 10.3 0.0 ?
11 0.600 0.910 0.375 7.2 0.0 ?
12 0.625 0.058 0.056 8.7 0.0 ?
13 0.662 0.007 0.583 7.2 1.4 ?
14 0.837 0.507 0.917 7.2 1.4 ?
15 0.875 0.558 0.444 8.7 0.0 ?
16 0.900 0.410 0.125 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 11.697
_oxdiff_exptl_absorpt_empirical_full_min 0.300
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4sn18
_database_code_depnum_ccdc_archive 'CCDC 2206397'
loop_
_audit_author_name
_audit_author_address
'Wei Xing Chen'
;Nankai University
China
;
_audit_update_record             
;
2022-09-10 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_audit_creation_date             2022-09-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   14.30740(10)
_cell_length_b                   27.4645(2)
_cell_length_c                   18.80560(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.6780(10)
_cell_angle_gamma                90
_cell_volume                     6913.54(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17015
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      75.5710
_cell_measurement_theta_min      4.0440
_shelx_estimated_absorpt_T_max   0.172
_shelx_estimated_absorpt_T_min   0.111
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10383
_reflns_number_total             12283
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.954
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      0.949
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1690
_database_code_depnum_ccdc_archive 'CCDC 2170117'
loop_
_audit_author_name
_audit_author_address
'Wei Xing Chen'
;Nankai University
China
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_audit_creation_date             2021-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.7369(2)
_cell_length_b                   15.9735(3)
_cell_length_c                   16.6129(2)
_cell_angle_alpha                107.7610(14)
_cell_angle_beta                 97.0389(12)
_cell_angle_gamma                112.8799(15)
_cell_volume                     3522.99(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18896
_cell_measurement_temperature    129.99(10)
_cell_measurement_theta_max      75.7730
_cell_measurement_theta_min      4.1590
_shelx_estimated_absorpt_T_max   0.231
_shelx_estimated_absorpt_T_min   0.095
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11070
_reflns_number_total             12507
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         3.488
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.036
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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) . . ?

_smtbx_masks_special_details     ?
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 ?

_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
