# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_cwx
_database_code_depnum_ccdc_archive 'CCDC 2170116'
loop_
_audit_author_name
_audit_author_address
'Wei Xing Chen'
;Nankai University
China
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2021-03-19
_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         'Fe3 Sn18, 4(C18 H36 K N2 O6)'
_chemical_formula_sum            'C72 H144 Fe3 K4 N8 O24 Sn18'
_chemical_formula_weight         3966.31
_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'
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'
K K 0.3868 1.0657 '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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.8596(3)
_cell_length_b                   25.1992(4)
_cell_length_c                   18.7930(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.689(3)
_cell_angle_gamma                90
_cell_volume                     6666.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12326
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.7450
_cell_measurement_theta_min      3.6220
_shelx_estimated_absorpt_T_max   0.171
_shelx_estimated_absorpt_T_min   0.073
_exptl_absorpt_coefficient_mu    30.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54972
_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 yellowish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3756
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32123
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        65.999
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_min         3.508
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00 -10.00   0.50    2.33    --  -35.00 -82.00 -90.00   54
  2  ω   -103.00 -89.00   0.50    2.33    --  -35.00 -77.00   0.00   28
  3  ω    -54.00  29.00   0.50    2.33    --  -35.00  82.00 -60.00  166
  4  ω   -106.00 -76.00   0.50    2.33    --  -35.00 -77.00 -60.00   60
  5  ω   -110.00 -80.00   0.50    2.33    --  -35.00 -77.00-150.00   60
  6  ω   -109.00 -80.00   0.50    2.33    --  -35.00 -77.00 -90.00   58
  7  ω      2.00  32.00   0.50    2.33    --   43.10  77.00-180.00   60
  8  ω      8.00  43.00   0.50    2.33    --   43.10  77.00-150.00   70
  9  ω     76.00 107.00   0.50    2.33    --   43.10  77.00 150.00   62
 10  ω     72.00 184.00   0.50    8.34    --  104.50  45.00-150.00  224
 11  ω     65.00 191.00   0.50    8.34    --  104.50  45.00-180.00  252
 12  ω     55.00 155.00   0.50    8.34    --  104.50 -30.00   0.00  200
 13  ω     16.00  85.00   0.50    8.34    --  104.50 -61.00 -30.00  138
 14  ω     16.00 126.00   0.50    8.34    --  104.50 -61.00   0.00  220
 15  ω    129.00 161.00   0.50    8.34    --  104.50  77.00 120.00   64
 16  ω    102.00 127.00   0.50    8.34    --  104.50 -82.00 -30.00   50
 17  ω     24.00  49.00   0.50    8.34    --  104.50 -82.00 -30.00   50
;
_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      0.0736136000
_diffrn_orient_matrix_UB_12      0.0389454000
_diffrn_orient_matrix_UB_13      -0.0122470000
_diffrn_orient_matrix_UB_21      -0.0326176000
_diffrn_orient_matrix_UB_22      -0.0142476000
_diffrn_orient_matrix_UB_23      -0.0840998000
_diffrn_orient_matrix_UB_31      -0.0741119000
_diffrn_orient_matrix_UB_32      0.0449670000
_diffrn_orient_matrix_UB_33      -0.0159209000
_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                9781
_reflns_number_total             11573
_reflns_odcompleteness_completeness 99.39
_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         2.094
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         11573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.025
_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)+(0.0544P)²+37.0479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.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)
;
_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 -0.00414(4) 0.48198(2) 0.26804(3) 0.04173(14) Uani 1 1 d . . . . .
Sn2 Sn 0.09727(5) 0.38870(2) 0.23348(3) 0.04554(15) Uani 1 1 d . . . . .
Sn3 Sn 0.19798(4) 0.49161(2) 0.27737(3) 0.03989(13) Uani 1 1 d . . . . .
Sn4 Sn 0.06307(4) 0.57686(2) 0.19593(2) 0.03270(12) Uani 1 1 d . . . . .
Sn5 Sn -0.11019(3) 0.53168(2) 0.08097(3) 0.03874(13) Uani 1 1 d . . . . .
Sn6 Sn -0.09851(4) 0.41811(3) 0.12720(3) 0.05068(16) Uani 1 1 d . . . . .
Sn7 Sn 0.03455(4) 0.39749(2) 0.04020(2) 0.03443(12) Uani 1 1 d . . . . .
Sn8 Sn 0.22162(4) 0.43381(2) 0.14482(3) 0.04235(14) Uani 1 1 d . . . . .
Sn9 Sn 0.16333(3) 0.54328(2) 0.08674(2) 0.03133(12) Uani 1 1 d . . . . .
Fe1 Fe 0.05317(7) 0.47974(4) 0.13345(5) 0.0247(2) Uani 1 1 d . . . . .
Fe2 Fe 0.0000 0.5000 0.0000 0.0233(3) Uani 1 2 d S T P . .
K1 K 0.35499(10) 0.14611(6) 0.15187(8) 0.0292(3) Uani 1 1 d . . . . .
K2 K 0.70417(11) 0.33364(6) 0.40120(8) 0.0331(3) Uani 1 1 d . . . . .
O1 O 0.4886(4) 0.2291(2) 0.1867(4) 0.0522(15) Uani 1 1 d . . . . .
O2 O 0.2930(4) 0.2507(2) 0.1285(3) 0.0520(15) Uani 1 1 d . . . . .
O3 O 0.2245(4) 0.1051(2) 0.0200(3) 0.0481(14) Uani 1 1 d . . . . .
O4 O 0.4221(4) 0.0959(2) 0.0426(3) 0.0415(13) Uani 1 1 d . . . . .
O5 O 0.4496(4) 0.0851(2) 0.2793(3) 0.0434(13) Uani 1 1 d . . . . .
O6 O 0.2661(5) 0.1225(3) 0.2601(4) 0.0596(17) Uani 1 1 d . . . . .
O7 O 0.7638(4) 0.4369(2) 0.4572(3) 0.0413(13) Uani 1 1 d . . . . .
O8 O 0.8383(4) 0.3454(2) 0.5445(3) 0.0394(12) Uani 1 1 d . . . . .
O9 O 0.5667(4) 0.2736(2) 0.4455(3) 0.0440(13) Uani 1 1 d . . . . .
O10 O 0.5087(4) 0.3562(2) 0.3362(3) 0.0448(13) Uani 1 1 d . . . . .
O11 O 0.7605(6) 0.3435(3) 0.2730(4) 0.070(2) Uani 1 1 d . . . . .
O12 O 0.8098(4) 0.2548(2) 0.3598(3) 0.0412(12) Uani 1 1 d . . . . .
N1 N 0.5628(4) 0.1217(3) 0.1867(4) 0.0442(16) Uani 1 1 d . . . . .
N2 N 0.1476(5) 0.1697(3) 0.1173(6) 0.066(2) Uani 1 1 d . . . . .
N3 N 0.6424(5) 0.4294(3) 0.2983(3) 0.0405(15) Uani 1 1 d . . . . .
N4 N 0.7634(5) 0.2377(3) 0.4989(3) 0.0376(14) Uani 1 1 d . . . . .
C1 C 0.6186(6) 0.1683(4) 0.2192(7) 0.070(3) Uani 1 1 d . . . . .
H1A H 0.6828 0.1636 0.2179 0.084 Uiso 1 1 calc R . . . .
H1B H 0.6218 0.1713 0.2714 0.084 Uiso 1 1 calc R . . . .
C2 C 0.5791(7) 0.2184(5) 0.1795(9) 0.081(4) Uani 1 1 d . . . . .
H2A H 0.6219 0.2475 0.2007 0.098 Uiso 1 1 calc R . . . .
H2B H 0.5733 0.2153 0.1268 0.098 Uiso 1 1 calc R . . . .
C3 C 0.4504(8) 0.2784(4) 0.1524(8) 0.082(4) Uani 1 1 d . . . . .
H3A H 0.4405 0.2768 0.0988 0.098 Uiso 1 1 calc R . . . .
H3B H 0.4950 0.3068 0.1734 0.098 Uiso 1 1 calc R . . . .
C4 C 0.3605(7) 0.2894(4) 0.1650(6) 0.061(3) Uani 1 1 d . . . . .
H4A H 0.3695 0.2890 0.2185 0.074 Uiso 1 1 calc R . . . .
H4B H 0.3379 0.3243 0.1457 0.074 Uiso 1 1 calc R . . . .
C5 C 0.2042(9) 0.2632(5) 0.1381(8) 0.082(4) Uani 1 1 d . . . . .
H5A H 0.1860 0.2992 0.1215 0.098 Uiso 1 1 calc R . . . .
H5B H 0.2094 0.2606 0.1907 0.098 Uiso 1 1 calc R . . . .
C6 C 0.1308(8) 0.2250(4) 0.0929(9) 0.088(4) Uani 1 1 d . . . . .
H6A H 0.0692 0.2358 0.0955 0.106 Uiso 1 1 calc R . . . .
H6B H 0.1283 0.2273 0.0408 0.106 Uiso 1 1 calc R . . . .
C7 C 0.0932(7) 0.1341(5) 0.0589(8) 0.078(4) Uani 1 1 d . . . . .
H7A H 0.0283 0.1470 0.0400 0.093 Uiso 1 1 calc R . . . .
H7B H 0.0917 0.0994 0.0809 0.093 Uiso 1 1 calc R . . . .
C8 C 0.1308(7) 0.1281(5) -0.0061(7) 0.074(3) Uani 1 1 d . . . . .
H8A H 0.0887 0.1054 -0.0441 0.089 Uiso 1 1 calc R . . . .
H8B H 0.1334 0.1625 -0.0285 0.089 Uiso 1 1 calc R . . . .
C9 C 0.2625(7) 0.0980(4) -0.0388(5) 0.059(3) Uani 1 1 d . . . . .
H9A H 0.2754 0.1323 -0.0568 0.071 Uiso 1 1 calc R . . . .
H9B H 0.2166 0.0797 -0.0801 0.071 Uiso 1 1 calc R . . . .
C10 C 0.3504(8) 0.0670(4) -0.0128(5) 0.054(2) Uani 1 1 d . . . . .
H10A H 0.3384 0.0337 0.0084 0.065 Uiso 1 1 calc R . . . .
H10B H 0.3723 0.0590 -0.0550 0.065 Uiso 1 1 calc R . . . .
C11 C 0.5095(7) 0.0702(4) 0.0671(5) 0.050(2) Uani 1 1 d . . . . .
H11A H 0.5284 0.0601 0.0242 0.060 Uiso 1 1 calc R . . . .
H11B H 0.5039 0.0381 0.0940 0.060 Uiso 1 1 calc R . . . .
C12 C 0.5826(6) 0.1054(4) 0.1171(6) 0.058(3) Uani 1 1 d . . . . .
H12A H 0.5880 0.1370 0.0893 0.069 Uiso 1 1 calc R . . . .
H12B H 0.6433 0.0873 0.1311 0.069 Uiso 1 1 calc R . . . .
C13 C 0.5873(6) 0.0776(4) 0.2406(5) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.6559 0.0744 0.2599 0.059 Uiso 1 1 calc R . . . .
H13B H 0.5625 0.0449 0.2143 0.059 Uiso 1 1 calc R . . . .
C14 C 0.5503(7) 0.0833(4) 0.3055(5) 0.054(2) Uani 1 1 d . . . . .
H14A H 0.5714 0.0535 0.3394 0.064 Uiso 1 1 calc R . . . .
H14B H 0.5752 0.1156 0.3328 0.064 Uiso 1 1 calc R . . . .
C15 C 0.4136(9) 0.0911(5) 0.3407(5) 0.067(3) Uani 1 1 d . . . . .
H15A H 0.4290 0.1262 0.3626 0.080 Uiso 1 1 calc R . . . .
H15B H 0.4425 0.0650 0.3792 0.080 Uiso 1 1 calc R . . . .
C16 C 0.3097(9) 0.0838(4) 0.3131(6) 0.067(3) Uani 1 1 d . . . . .
H16A H 0.2950 0.0489 0.2905 0.080 Uiso 1 1 calc R . . . .
H16B H 0.2851 0.0857 0.3549 0.080 Uiso 1 1 calc R . . . .
C17 C 0.1664(8) 0.1135(5) 0.2302(8) 0.081(4) Uani 1 1 d . . . . .
H17A H 0.1405 0.1068 0.2706 0.097 Uiso 1 1 calc R . . . .
H17B H 0.1538 0.0828 0.1974 0.097 Uiso 1 1 calc R . . . .
C18 C 0.1217(8) 0.1613(6) 0.1876(9) 0.091(4) Uani 1 1 d . . . . .
H18A H 0.1409 0.1922 0.2197 0.109 Uiso 1 1 calc R . . . .
H18B H 0.0532 0.1580 0.1742 0.109 Uiso 1 1 calc R . . . .
C19 C 0.6685(7) 0.4776(3) 0.3444(5) 0.053(2) Uani 1 1 d . . . . .
H19A H 0.6227 0.4833 0.3705 0.064 Uiso 1 1 calc R . . . .
H19B H 0.6654 0.5078 0.3117 0.064 Uiso 1 1 calc R . . . .
C20 C 0.7670(7) 0.4747(3) 0.4014(5) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.8127 0.4637 0.3773 0.062 Uiso 1 1 calc R . . . .
H20B H 0.7858 0.5092 0.4242 0.062 Uiso 1 1 calc R . . . .
C21 C 0.8493(6) 0.4370(4) 0.5190(5) 0.046(2) Uani 1 1 d . . . . .
H21A H 0.8604 0.4720 0.5415 0.055 Uiso 1 1 calc R . . . .
H21B H 0.9025 0.4280 0.5019 0.055 Uiso 1 1 calc R . . . .
C22 C 0.8416(6) 0.3977(4) 0.5754(4) 0.045(2) Uani 1 1 d . . . . .
H22A H 0.8959 0.4008 0.6207 0.054 Uiso 1 1 calc R . . . .
H22B H 0.7845 0.4043 0.5884 0.054 Uiso 1 1 calc R . . . .
C23 C 0.8350(6) 0.3049(3) 0.5969(4) 0.0429(19) Uani 1 1 d . . . . .
H23A H 0.7749 0.3066 0.6068 0.051 Uiso 1 1 calc R . . . .
H23B H 0.8856 0.3104 0.6440 0.051 Uiso 1 1 calc R . . . .
C24 C 0.8460(6) 0.2513(4) 0.5653(4) 0.0445(19) Uani 1 1 d . . . . .
H24A H 0.9032 0.2511 0.5511 0.053 Uiso 1 1 calc R . . . .
H24B H 0.8530 0.2245 0.6038 0.053 Uiso 1 1 calc R . . . .
C25 C 0.6872(6) 0.2178(4) 0.5235(4) 0.0448(19) Uani 1 1 d . . . . .
H25A H 0.6848 0.2383 0.5665 0.054 Uiso 1 1 calc R . . . .
H25B H 0.7010 0.1813 0.5398 0.054 Uiso 1 1 calc R . . . .
C26 C 0.5913(6) 0.2198(3) 0.4640(5) 0.047(2) Uani 1 1 d . . . . .
H26A H 0.5931 0.2007 0.4198 0.056 Uiso 1 1 calc R . . . .
H26B H 0.5441 0.2033 0.4825 0.056 Uiso 1 1 calc R . . . .
C27 C 0.4731(6) 0.2781(4) 0.3935(5) 0.053(2) Uani 1 1 d . . . . .
H27A H 0.4278 0.2625 0.4147 0.064 Uiso 1 1 calc R . . . .
H27B H 0.4690 0.2593 0.3475 0.064 Uiso 1 1 calc R . . . .
C28 C 0.4504(6) 0.3351(4) 0.3769(5) 0.050(2) Uani 1 1 d . . . . .
H28A H 0.3839 0.3389 0.3474 0.059 Uiso 1 1 calc R . . . .
H28B H 0.4614 0.3545 0.4235 0.059 Uiso 1 1 calc R . . . .
C29 C 0.4861(6) 0.4102(4) 0.3153(5) 0.050(2) Uani 1 1 d . . . . .
H29A H 0.5040 0.4325 0.3597 0.059 Uiso 1 1 calc R . . . .
H29B H 0.4183 0.4138 0.2905 0.059 Uiso 1 1 calc R . . . .
C30 C 0.5391(6) 0.4272(3) 0.2631(4) 0.047(2) Uani 1 1 d . . . . .
H30A H 0.5244 0.4027 0.2211 0.057 Uiso 1 1 calc R . . . .
H30B H 0.5166 0.4620 0.2432 0.057 Uiso 1 1 calc R . . . .
C31 C 0.6890(7) 0.4288(3) 0.2407(4) 0.0445(19) Uani 1 1 d . . . . .
H31A H 0.7515 0.4446 0.2611 0.053 Uiso 1 1 calc R . . . .
H31B H 0.6525 0.4504 0.1987 0.053 Uiso 1 1 calc R . . . .
C32 C 0.6995(7) 0.3740(3) 0.2125(5) 0.046(2) Uani 1 1 d . . . . .
H32A H 0.6377 0.3571 0.1934 0.055 Uiso 1 1 calc R . . . .
H32B H 0.7264 0.3763 0.1719 0.055 Uiso 1 1 calc R . . . .
C33 C 0.8133(7) 0.3057(5) 0.2540(6) 0.064(3) Uani 1 1 d . . . . .
H33A H 0.8569 0.3225 0.2320 0.077 Uiso 1 1 calc R . . . .
H33B H 0.7719 0.2826 0.2164 0.077 Uiso 1 1 calc R . . . .
C34 C 0.8671(6) 0.2742(4) 0.3183(5) 0.047(2) Uani 1 1 d . . . . .
H34A H 0.8960 0.2445 0.3009 0.056 Uiso 1 1 calc R . . . .
H34B H 0.9178 0.2957 0.3509 0.056 Uiso 1 1 calc R . . . .
C35 C 0.8566(6) 0.2164(3) 0.4126(5) 0.045(2) Uani 1 1 d . . . . .
H35A H 0.9130 0.2317 0.4483 0.054 Uiso 1 1 calc R . . . .
H35B H 0.8760 0.1870 0.3875 0.054 Uiso 1 1 calc R . . . .
C36 C 0.7899(6) 0.1967(3) 0.4534(5) 0.045(2) Uani 1 1 d . . . . .
H36A H 0.7325 0.1832 0.4166 0.054 Uiso 1 1 calc R . . . .
H36B H 0.8199 0.1675 0.4858 0.054 Uiso 1 1 calc R . . . .


_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 2.9739(8) . ?
Sn1 Sn3 2.9618(8) . ?
Sn1 Sn4 3.0688(7) . ?
Sn1 Sn6 3.0305(8) . ?
Sn1 Fe1 2.9166(11) . ?
Sn2 Sn3 2.9755(8) . ?
Sn2 Sn6 3.0460(9) . ?
Sn2 Sn8 3.0751(8) . ?
Sn2 Fe1 2.9047(11) . ?
Sn3 Sn4 3.0016(7) . ?
Sn3 Sn8 3.0019(8) . ?
Sn3 Fe1 2.8819(10) . ?
Sn4 Sn5 3.0046(7) . ?
Sn4 Sn9 3.0175(7) . ?
Sn4 Fe1 2.6979(11) . ?
Sn5 Sn6 2.9799(9) . ?
Sn5 Fe1 2.6541(11) . ?
Sn5 Fe2 2.6889(5) . ?
Sn6 Sn7 2.9873(8) . ?
Sn6 Fe1 2.7086(11) . ?
Sn7 Sn8 2.9880(7) . ?
Sn7 Fe1 2.6707(11) . ?
Sn7 Fe2 2.6942(5) . ?
Sn8 Sn9 2.9908(7) . ?
Sn8 Fe1 2.7034(12) . ?
Sn9 Fe1 2.6332(11) . ?
Sn9 Fe2 2.6836(4) . ?
Fe1 Fe2 2.4300(9) . ?
Fe2 Sn5 2.6889(5) 3_565 ?
Fe2 Sn7 2.6941(5) 3_565 ?
Fe2 Sn9 2.6836(4) 3_565 ?
Fe2 Fe1 2.4301(9) 3_565 ?
K1 O1 2.812(6) . ?
K1 O2 2.781(6) . ?
K1 O3 2.809(5) . ?
K1 O4 2.850(5) . ?
K1 O5 2.813(5) . ?
K1 O6 2.821(6) . ?
K1 N1 3.007(7) . ?
K1 N2 2.999(8) . ?
K2 O7 2.841(5) . ?
K2 O8 2.805(5) . ?
K2 O9 2.871(6) . ?
K2 O10 2.825(6) . ?
K2 O11 2.803(6) . ?
K2 O12 2.794(5) . ?
K2 N3 3.045(7) . ?
K2 N4 2.992(6) . ?
O1 C2 1.419(13) . ?
O1 C3 1.432(12) . ?
O2 C4 1.409(11) . ?
O2 C5 1.421(12) . ?
O3 C8 1.441(11) . ?
O3 C9 1.404(12) . ?
O4 C10 1.429(10) . ?
O4 C11 1.392(10) . ?
O5 C14 1.418(11) . ?
O5 C15 1.428(10) . ?
O6 C16 1.397(13) . ?
O6 C17 1.424(13) . ?
O7 C20 1.428(11) . ?
O7 C21 1.421(9) . ?
O8 C22 1.436(10) . ?
O8 C23 1.430(10) . ?
O9 C26 1.417(10) . ?
O9 C27 1.426(10) . ?
O10 C28 1.430(11) . ?
O10 C29 1.426(10) . ?
O11 C32 1.430(11) . ?
O11 C33 1.353(12) . ?
O12 C34 1.414(10) . ?
O12 C35 1.400(10) . ?
N1 C1 1.455(12) . ?
N1 C12 1.487(12) . ?
N1 C13 1.469(11) . ?
N2 C6 1.465(14) . ?
N2 C7 1.446(15) . ?
N2 C18 1.505(16) . ?
N3 C19 1.470(10) . ?
N3 C30 1.466(11) . ?
N3 C31 1.459(11) . ?
N4 C24 1.483(10) . ?
N4 C25 1.443(11) . ?
N4 C36 1.473(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.489(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.455(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.497(17) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.505(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.466(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.481(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.495(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.474(16) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.479(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.514(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.480(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.504(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.504(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.483(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.503(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.503(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.453(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.517(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?

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 Sn4 105.07(2) . . ?
Sn2 Sn1 Sn6 60.96(2) . . ?
Sn3 Sn1 Sn2 60.170(19) . . ?
Sn3 Sn1 Sn4 59.668(17) . . ?
Sn3 Sn1 Sn6 105.78(2) . . ?
Sn6 Sn1 Sn4 98.81(2) . . ?
Fe1 Sn1 Sn2 59.08(2) . . ?
Fe1 Sn1 Sn3 58.71(2) . . ?
Fe1 Sn1 Sn4 53.51(2) . . ?
Fe1 Sn1 Sn6 54.15(2) . . ?
Sn1 Sn2 Sn3 59.714(18) . . ?
Sn1 Sn2 Sn6 60.44(2) . . ?
Sn1 Sn2 Sn8 105.11(2) . . ?
Sn3 Sn2 Sn6 105.05(2) . . ?
Sn3 Sn2 Sn8 59.461(18) . . ?
Sn6 Sn2 Sn8 99.69(2) . . ?
Fe1 Sn2 Sn1 59.48(2) . . ?
Fe1 Sn2 Sn3 58.68(2) . . ?
Fe1 Sn2 Sn6 54.09(2) . . ?
Fe1 Sn2 Sn8 53.66(2) . . ?
Sn1 Sn3 Sn2 60.115(19) . . ?
Sn1 Sn3 Sn4 61.938(18) . . ?
Sn1 Sn3 Sn8 107.29(2) . . ?
Sn2 Sn3 Sn4 106.74(2) . . ?
Sn2 Sn3 Sn8 61.920(18) . . ?
Sn4 Sn3 Sn8 99.250(19) . . ?
Fe1 Sn3 Sn1 59.86(2) . . ?
Fe1 Sn3 Sn2 59.43(2) . . ?
Fe1 Sn3 Sn4 54.54(2) . . ?
Fe1 Sn3 Sn8 54.66(2) . . ?
Sn3 Sn4 Sn1 58.394(18) . . ?
Sn3 Sn4 Sn5 111.96(2) . . ?
Sn3 Sn4 Sn9 75.608(18) . . ?
Sn5 Sn4 Sn1 72.376(18) . . ?
Sn5 Sn4 Sn9 84.305(17) . . ?
Sn9 Sn4 Sn1 112.53(2) . . ?
Fe1 Sn4 Sn1 60.36(2) . . ?
Fe1 Sn4 Sn3 60.47(2) . . ?
Fe1 Sn4 Sn5 55.16(2) . . ?
Fe1 Sn4 Sn9 54.52(2) . . ?
Sn6 Sn5 Sn4 101.41(2) . . ?
Fe1 Sn5 Sn4 56.54(2) . . ?
Fe1 Sn5 Sn6 57.12(3) . . ?
Fe1 Sn5 Fe2 54.10(2) . . ?
Fe2 Sn5 Sn4 89.001(17) . . ?
Fe2 Sn5 Sn6 83.726(19) . . ?
Sn1 Sn6 Sn2 58.602(19) . . ?
Sn5 Sn6 Sn1 73.261(19) . . ?
Sn5 Sn6 Sn2 112.27(2) . . ?
Sn5 Sn6 Sn7 89.68(2) . . ?
Sn7 Sn6 Sn1 111.60(2) . . ?
Sn7 Sn6 Sn2 69.88(2) . . ?
Fe1 Sn6 Sn1 60.78(3) . . ?
Fe1 Sn6 Sn2 60.29(3) . . ?
Fe1 Sn6 Sn5 55.38(3) . . ?
Fe1 Sn6 Sn7 55.66(3) . . ?
Sn6 Sn7 Sn8 103.06(2) . . ?
Fe1 Sn7 Sn6 56.87(3) . . ?
Fe1 Sn7 Sn8 56.74(3) . . ?
Fe1 Sn7 Fe2 53.86(2) . . ?
Fe2 Sn7 Sn6 83.493(19) . . ?
Fe2 Sn7 Sn8 86.810(17) . . ?
Sn3 Sn8 Sn2 58.618(18) . . ?
Sn7 Sn8 Sn2 69.478(18) . . ?
Sn7 Sn8 Sn3 111.29(2) . . ?
Sn7 Sn8 Sn9 86.719(18) . . ?
Sn9 Sn8 Sn2 112.62(2) . . ?
Sn9 Sn8 Sn3 76.001(18) . . ?
Fe1 Sn8 Sn2 59.94(3) . . ?
Fe1 Sn8 Sn3 60.41(2) . . ?
Fe1 Sn8 Sn7 55.70(2) . . ?
Fe1 Sn8 Sn9 54.81(3) . . ?
Sn8 Sn9 Sn4 99.141(19) . . ?
Fe1 Sn9 Sn4 56.55(3) . . ?
Fe1 Sn9 Sn8 57.04(3) . . ?
Fe1 Sn9 Fe2 54.38(2) . . ?
Fe2 Sn9 Sn4 88.829(16) . . ?
Fe2 Sn9 Sn8 86.945(17) . . ?
Sn2 Fe1 Sn1 61.44(2) . . ?
Sn3 Fe1 Sn1 61.43(2) . . ?
Sn3 Fe1 Sn2 61.89(2) . . ?
Sn4 Fe1 Sn1 66.13(3) . . ?
Sn4 Fe1 Sn2 117.72(3) . . ?
Sn4 Fe1 Sn3 64.99(3) . . ?
Sn4 Fe1 Sn6 117.88(4) . . ?
Sn4 Fe1 Sn8 115.72(4) . . ?
Sn5 Fe1 Sn1 80.00(3) . . ?
Sn5 Fe1 Sn2 128.30(4) . . ?
Sn5 Fe1 Sn3 128.06(4) . . ?
Sn5 Fe1 Sn4 68.30(3) . . ?
Sn5 Fe1 Sn6 67.50(3) . . ?
Sn5 Fe1 Sn7 104.40(3) . . ?
Sn5 Fe1 Sn8 162.55(4) . . ?
Sn6 Fe1 Sn1 65.07(3) . . ?
Sn6 Fe1 Sn2 65.62(3) . . ?
Sn6 Fe1 Sn3 117.45(4) . . ?
Sn7 Fe1 Sn1 125.90(4) . . ?
Sn7 Fe1 Sn2 76.48(3) . . ?
Sn7 Fe1 Sn3 125.84(4) . . ?
Sn7 Fe1 Sn4 165.76(4) . . ?
Sn7 Fe1 Sn6 67.46(3) . . ?
Sn7 Fe1 Sn8 67.56(3) . . ?
Sn8 Fe1 Sn1 117.39(4) . . ?
Sn8 Fe1 Sn2 66.39(3) . . ?
Sn8 Fe1 Sn3 64.93(3) . . ?
Sn8 Fe1 Sn6 119.63(4) . . ?
Sn9 Fe1 Sn1 131.51(4) . . ?
Sn9 Fe1 Sn2 131.34(4) . . ?
Sn9 Fe1 Sn3 83.85(3) . . ?
Sn9 Fe1 Sn4 68.93(3) . . ?
Sn9 Fe1 Sn5 99.70(4) . . ?
Sn9 Fe1 Sn6 158.70(4) . . ?
Sn9 Fe1 Sn7 101.41(4) . . ?
Sn9 Fe1 Sn8 68.16(3) . . ?
Fe2 Fe1 Sn1 143.35(4) . . ?
Fe2 Fe1 Sn2 139.93(4) . . ?
Fe2 Fe1 Sn3 147.66(4) . . ?
Fe2 Fe1 Sn4 102.30(4) . . ?
Fe2 Fe1 Sn5 63.68(2) . . ?
Fe2 Fe1 Sn6 94.87(3) . . ?
Fe2 Fe1 Sn7 63.56(2) . . ?
Fe2 Fe1 Sn8 99.10(4) . . ?
Fe2 Fe1 Sn9 63.86(3) . . ?
Sn5 Fe2 Sn5 180.0 . 3_565 ?
Sn5 Fe2 Sn7 102.818(16) . . ?
Sn5 Fe2 Sn7 77.184(16) 3_565 . ?
Sn5 Fe2 Sn7 102.817(16) 3_565 3_565 ?
Sn5 Fe2 Sn7 77.181(16) . 3_565 ?
Sn7 Fe2 Sn7 180.0 3_565 . ?
Sn9 Fe2 Sn5 82.428(15) 3_565 . ?
Sn9 Fe2 Sn5 97.572(15) 3_565 3_565 ?
Sn9 Fe2 Sn5 82.428(15) . 3_565 ?
Sn9 Fe2 Sn5 97.571(15) . . ?
Sn9 Fe2 Sn7 80.487(15) . 3_565 ?
Sn9 Fe2 Sn7 99.514(15) . . ?
Sn9 Fe2 Sn7 80.485(15) 3_565 . ?
Sn9 Fe2 Sn7 99.514(15) 3_565 3_565 ?
Sn9 Fe2 Sn9 180.0 . 3_565 ?
Fe1 Fe2 Sn5 117.78(3) . 3_565 ?
Fe1 Fe2 Sn5 117.78(3) 3_565 . ?
Fe1 Fe2 Sn5 62.22(3) . . ?
Fe1 Fe2 Sn5 62.22(3) 3_565 3_565 ?
Fe1 Fe2 Sn7 62.58(3) . . ?
Fe1 Fe2 Sn7 117.42(3) . 3_565 ?
Fe1 Fe2 Sn7 62.57(3) 3_565 3_565 ?
Fe1 Fe2 Sn7 117.43(3) 3_565 . ?
Fe1 Fe2 Sn9 61.76(3) 3_565 3_565 ?
Fe1 Fe2 Sn9 61.75(3) . . ?
Fe1 Fe2 Sn9 118.24(3) 3_565 . ?
Fe1 Fe2 Sn9 118.25(3) . 3_565 ?
Fe1 Fe2 Fe1 180.0 . 3_565 ?
O1 K1 O4 96.53(19) . . ?
O1 K1 O5 94.87(17) . . ?
O1 K1 O6 116.6(2) . . ?
O1 K1 N1 60.18(19) . . ?
O1 K1 N2 120.2(2) . . ?
O2 K1 O1 60.35(18) . . ?
O2 K1 O3 96.27(18) . . ?
O2 K1 O4 118.80(18) . . ?
O2 K1 O5 134.59(18) . . ?
O2 K1 O6 96.1(2) . . ?
O2 K1 N1 119.6(2) . . ?
O2 K1 N2 60.8(2) . . ?
O3 K1 O1 135.65(19) . . ?
O3 K1 O4 60.21(18) . . ?
O3 K1 O5 124.45(17) . . ?
O3 K1 O6 102.0(2) . . ?
O3 K1 N1 119.2(2) . . ?
O3 K1 N2 60.7(2) . . ?
O4 K1 N1 59.62(18) . . ?
O4 K1 N2 120.3(2) . . ?
O5 K1 O4 100.15(16) . . ?
O5 K1 O6 59.54(19) . . ?
O5 K1 N1 60.31(18) . . ?
O5 K1 N2 119.4(2) . . ?
O6 K1 O4 141.14(19) . . ?
O6 K1 N1 119.0(2) . . ?
O6 K1 N2 60.8(2) . . ?
N2 K1 N1 179.6(2) . . ?
O7 K2 O9 122.81(17) . . ?
O7 K2 N3 60.25(16) . . ?
O7 K2 N4 121.15(17) . . ?
O8 K2 O7 60.44(16) . . ?
O8 K2 O9 97.45(17) . . ?
O8 K2 O10 135.20(16) . . ?
O8 K2 N3 120.20(17) . . ?
O8 K2 N4 61.13(17) . . ?
O9 K2 N3 120.29(18) . . ?
O9 K2 N4 59.53(17) . . ?
O10 K2 O7 97.54(16) . . ?
O10 K2 O9 60.19(17) . . ?
O10 K2 N3 60.47(19) . . ?
O10 K2 N4 119.16(19) . . ?
O11 K2 O7 95.4(2) . . ?
O11 K2 O8 120.0(2) . . ?
O11 K2 O9 137.0(2) . . ?
O11 K2 O10 99.2(2) . . ?
O11 K2 N3 59.73(18) . . ?
O11 K2 N4 119.28(18) . . ?
O12 K2 O7 128.24(17) . . ?
O12 K2 O8 93.02(16) . . ?
O12 K2 O9 102.78(17) . . ?
O12 K2 O10 127.91(17) . . ?
O12 K2 O11 58.30(17) . . ?
O12 K2 N3 117.96(17) . . ?
O12 K2 N4 61.01(16) . . ?
N4 K2 N3 178.54(17) . . ?
C2 O1 K1 117.2(6) . . ?
C2 O1 C3 111.9(8) . . ?
C3 O1 K1 113.1(5) . . ?
C4 O2 K1 115.5(5) . . ?
C4 O2 C5 109.4(8) . . ?
C5 O2 K1 117.6(6) . . ?
C8 O3 K1 118.1(6) . . ?
C9 O3 K1 113.8(5) . . ?
C9 O3 C8 111.8(7) . . ?
C10 O4 K1 113.6(5) . . ?
C11 O4 K1 118.2(4) . . ?
C11 O4 C10 113.7(7) . . ?
C14 O5 K1 119.8(5) . . ?
C14 O5 C15 110.5(7) . . ?
C15 O5 K1 114.6(6) . . ?
C16 O6 K1 116.3(5) . . ?
C16 O6 C17 110.9(8) . . ?
C17 O6 K1 114.7(7) . . ?
C20 O7 K2 114.7(4) . . ?
C21 O7 K2 113.2(5) . . ?
C21 O7 C20 111.6(7) . . ?
C22 O8 K2 114.0(4) . . ?
C23 O8 K2 114.6(4) . . ?
C23 O8 C22 112.4(6) . . ?
C26 O9 K2 115.1(5) . . ?
C26 O9 C27 111.3(7) . . ?
C27 O9 K2 112.8(5) . . ?
C28 O10 K2 114.2(4) . . ?
C29 O10 K2 115.4(5) . . ?
C29 O10 C28 111.9(6) . . ?
C32 O11 K2 116.3(5) . . ?
C33 O11 K2 121.5(5) . . ?
C33 O11 C32 116.2(7) . . ?
C34 O12 K2 113.5(5) . . ?
C35 O12 K2 119.3(4) . . ?
C35 O12 C34 112.3(6) . . ?
C1 N1 K1 109.5(6) . . ?
C1 N1 C12 110.2(8) . . ?
C1 N1 C13 109.8(7) . . ?
C12 N1 K1 110.1(5) . . ?
C13 N1 K1 108.4(5) . . ?
C13 N1 C12 108.8(7) . . ?
C6 N2 K1 108.4(6) . . ?
C6 N2 C18 110.0(10) . . ?
C7 N2 K1 109.1(6) . . ?
C7 N2 C6 110.8(10) . . ?
C7 N2 C18 109.9(9) . . ?
C18 N2 K1 108.4(7) . . ?
C19 N3 K2 108.1(5) . . ?
C30 N3 K2 108.3(5) . . ?
C30 N3 C19 109.8(7) . . ?
C31 N3 K2 110.1(5) . . ?
C31 N3 C19 110.4(7) . . ?
C31 N3 C30 110.0(6) . . ?
C24 N4 K2 109.3(5) . . ?
C25 N4 K2 111.8(5) . . ?
C25 N4 C24 109.5(6) . . ?
C25 N4 C36 109.0(7) . . ?
C36 N4 K2 106.9(4) . . ?
C36 N4 C24 110.4(6) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.2(8) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
O1 C2 C1 110.3(9) . . ?
O1 C2 H2A 109.6 . . ?
O1 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O1 C3 H3A 109.6 . . ?
O1 C3 H3B 109.6 . . ?
O1 C3 C4 110.1(9) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
O2 C4 C3 109.7(9) . . ?
O2 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O2 C5 H5A 109.9 . . ?
O2 C5 H5B 109.9 . . ?
O2 C5 C6 108.9(9) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N2 C6 C5 114.5(10) . . ?
N2 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
N2 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
N2 C7 C8 114.6(9) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
O3 C8 C7 109.5(8) . . ?
O3 C8 H8A 109.8 . . ?
O3 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O3 C9 H9A 109.6 . . ?
O3 C9 H9B 109.6 . . ?
O3 C9 C10 110.3(7) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
O4 C10 C9 110.3(7) . . ?
O4 C10 H10A 109.6 . . ?
O4 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O4 C11 H11A 109.6 . . ?
O4 C11 H11B 109.6 . . ?
O4 C11 C12 110.3(7) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N1 C12 H12A 108.7 . . ?
N1 C12 H12B 108.7 . . ?
C11 C12 N1 114.3(7) . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N1 C13 H13A 108.6 . . ?
N1 C13 H13B 108.6 . . ?
N1 C13 C14 114.5(8) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
O5 C14 C13 110.0(6) . . ?
O5 C14 H14A 109.7 . . ?
O5 C14 H14B 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O5 C15 H15A 109.9 . . ?
O5 C15 H15B 109.9 . . ?
O5 C15 C16 108.8(8) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
O6 C16 C15 111.0(8) . . ?
O6 C16 H16A 109.4 . . ?
O6 C16 H16B 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
O6 C17 H17A 110.0 . . ?
O6 C17 H17B 110.0 . . ?
O6 C17 C18 108.4(9) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
N2 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
C17 C18 N2 113.1(9) . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
N3 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
N3 C19 C20 113.0(7) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
O7 C20 C19 107.4(8) . . ?
O7 C20 H20A 110.2 . . ?
O7 C20 H20B 110.2 . . ?
C19 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
O7 C21 H21A 109.8 . . ?
O7 C21 H21B 109.8 . . ?
O7 C21 C22 109.3(7) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
O8 C22 C21 109.0(6) . . ?
O8 C22 H22A 109.9 . . ?
O8 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O8 C23 H23A 109.7 . . ?
O8 C23 H23B 109.7 . . ?
O8 C23 C24 109.6(6) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
N4 C24 C23 112.0(6) . . ?
N4 C24 H24A 109.2 . . ?
N4 C24 H24B 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N4 C25 H25A 108.8 . . ?
N4 C25 H25B 108.8 . . ?
N4 C25 C26 113.8(7) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
O9 C26 C25 108.9(7) . . ?
O9 C26 H26A 109.9 . . ?
O9 C26 H26B 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O9 C27 H27A 109.8 . . ?
O9 C27 H27B 109.8 . . ?
O9 C27 C28 109.2(7) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
O10 C28 C27 109.7(7) . . ?
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 109.9 . . ?
O10 C29 H29B 109.9 . . ?
O10 C29 C30 109.0(7) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
N3 C30 C29 114.1(7) . . ?
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 108.9 . . ?
N3 C31 H31B 108.9 . . ?
N3 C31 C32 113.6(7) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
O11 C32 C31 108.9(7) . . ?
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 109.2 . . ?
O11 C33 H33B 109.2 . . ?
O11 C33 C34 112.1(8) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
O12 C34 C33 112.3(7) . . ?
O12 C34 H34A 109.1 . . ?
O12 C34 H34B 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
O12 C35 H35A 109.9 . . ?
O12 C35 H35B 109.9 . . ?
O12 C35 C36 109.1(7) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
N4 C36 C35 113.8(7) . . ?
N4 C36 H36A 108.8 . . ?
N4 C36 H36B 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?

_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 0.000 0.000 0.000 24.1 0.6 ?
2 0.500 0.000 0.500 506.2 97.8 ?
3 0.500 0.500 0.000 506.2 97.8 ?
4 0.000 0.500 0.500 24.1 0.6 ?

_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 1.589
_oxdiff_exptl_absorpt_empirical_full_min 0.686
