# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_CF-854_Fe-Sn
_database_code_depnum_ccdc_archive 'CCDC 2300165'
loop_
_audit_author_name
_audit_author_address
'Wilhelm Klein'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C16 H64 Li4 N16, Fe0.06 Sn9'
_chemical_formula_sum            'C16 H64 Fe0.06 Li4 N16 Sn9'
_chemical_formula_weight         1580.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2812(4)
_cell_length_b                   12.5497(4)
_cell_length_c                   17.7177(5)
_cell_angle_alpha                75.249(2)
_cell_angle_beta                 71.320(2)
_cell_angle_gamma                62.721(2)
_cell_volume                     2280.27(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    68537
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      38.27

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.301
_exptl_crystal_F_000             1471
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    4.889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            49827
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.868
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8945
_reflns_number_gt                7236
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'DIAMOND 3.2k'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8945
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.07282(3) 0.29582(3) 0.18155(2) 0.03018(9) Uani 1 1 d . . . . .
Sn2 Sn 0.03040(3) 0.27389(4) 0.35770(2) 0.03498(10) Uani 1 1 d . . . . .
Sn3 Sn 0.18255(4) 0.40629(3) 0.34896(2) 0.03071(9) Uani 1 1 d . . . . .
Sn4 Sn 0.20347(5) 0.44869(3) 0.17266(2) 0.04077(11) Uani 1 1 d . . . . .
Sn5 Sn 0.34804(3) 0.20373(3) 0.12289(2) 0.02169(8) Uani 1 1 d . . . . .
Sn6 Sn 0.20934(3) 0.05927(3) 0.27429(2) 0.02408(8) Uani 1 1 d . . . . .
Sn7 Sn 0.28652(3) 0.14012(3) 0.39253(2) 0.02213(8) Uani 1 1 d . . . . .
Sn8 Sn 0.42752(3) 0.28658(3) 0.24061(2) 0.02733(9) Uani 1 1 d . . . . .
Sn9 Sn 0.47038(3) 0.03014(3) 0.25086(2) 0.02422(8) Uani 1 1 d . . . . .
Fe Fe 0.2434(9) 0.2439(8) 0.2600(5) 0.008(3) Uiso 0.059(3) 1 d . . P . .
Li1 Li 0.0035(7) 0.2097(7) 0.6405(5) 0.0242(17) Uani 1 1 d . . . . .
Li2 Li 0.5822(7) 0.2153(7) 0.4725(4) 0.0204(16) Uani 1 1 d . . . . .
Li3 Li 0.7130(7) 0.5126(7) 0.1020(4) 0.0219(16) Uani 1 1 d . . . . .
Li4 Li 0.2636(7) 0.9339(7) 0.0334(4) 0.0197(16) Uani 1 1 d . . . . .
N1 N 0.1276(4) 0.2900(4) 0.5978(2) 0.0250(9) Uani 1 1 d . . . . .
H1C H 0.1814 0.2572 0.5526 0.030 Uiso 1 1 calc R U . . .
H1D H 0.0823 0.3693 0.5821 0.030 Uiso 1 1 calc R U . . .
C1 C 0.2060(4) 0.2868(5) 0.6473(3) 0.0245(10) Uani 1 1 d . . . . .
H1A H 0.2303 0.2081 0.6818 0.029 Uiso 1 1 calc R U . . .
H1B H 0.1544 0.3507 0.6830 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3258(4) 0.3046(4) 0.5992(3) 0.0246(10) Uani 1 1 d . . . . .
H2A H 0.3013 0.3823 0.5635 0.030 Uiso 1 1 calc R U . . .
H2B H 0.3658 0.3113 0.6372 0.030 Uiso 1 1 calc R U . . .
N2 N 0.4186(4) 0.2101(3) 0.5507(2) 0.0216(8) Uani 1 1 d . . . . .
H2C H 0.3766 0.1997 0.5211 0.026 Uiso 1 1 calc R U . . .
H2D H 0.4427 0.1411 0.5855 0.026 Uiso 1 1 calc R U . . .
N3 N 0.6428(3) 0.0769(3) 0.4059(2) 0.0203(8) Uani 1 1 d . . . . .
H3C H 0.6703 0.0065 0.4390 0.024 Uiso 1 1 calc R U . . .
H3D H 0.5735 0.0821 0.3941 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7413(4) 0.0639(4) 0.3303(3) 0.0210(10) Uani 1 1 d . . . . .
H3A H 0.7060 0.1279 0.2879 0.025 Uiso 1 1 calc R U . . .
H3B H 0.7678 -0.0153 0.3131 0.025 Uiso 1 1 calc R U . . .
C4 C 0.8545(4) 0.0728(4) 0.3397(3) 0.0216(10) Uani 1 1 d . . . . .
H4A H 0.9103 0.0808 0.2861 0.026 Uiso 1 1 calc R U . . .
H4B H 0.8264 0.1459 0.3649 0.026 Uiso 1 1 calc R U . . .
N4 N 0.9260(4) -0.0356(3) 0.3900(2) 0.0239(9) Uani 1 1 d . . . . .
H4C H 0.8753 -0.0349 0.4404 0.029 Uiso 1 1 calc R U . . .
H4D H 0.9928 -0.0251 0.3933 0.029 Uiso 1 1 calc R U . . .
N5 N 0.7156(4) 0.2039(3) 0.5266(2) 0.0221(8) Uani 1 1 d . . . . .
H5C H 0.7431 0.1309 0.5571 0.027 Uiso 1 1 calc R U . . .
H5D H 0.7830 0.2102 0.4880 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6614(4) 0.2990(4) 0.5762(3) 0.0249(10) Uani 1 1 d . . . . .
H5A H 0.5825 0.2969 0.6134 0.030 Uiso 1 1 calc R U . . .
H5B H 0.6387 0.3776 0.5414 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7454(4) 0.2930(4) 0.6253(3) 0.0213(10) Uani 1 1 d . . . . .
H6A H 0.6955 0.3560 0.6618 0.026 Uiso 1 1 calc R U . . .
H6B H 0.7694 0.2137 0.6593 0.026 Uiso 1 1 calc R U . . .
N6 N 0.8614(3) 0.3090(3) 0.5794(2) 0.0209(8) Uani 1 1 d . . . . .
H6C H 0.8460 0.3887 0.5719 0.025 Uiso 1 1 calc R U . . .
H6D H 0.8863 0.2842 0.5303 0.025 Uiso 1 1 calc R U . . .
N7 N 0.5411(4) 0.3716(4) 0.3901(2) 0.0235(9) Uani 1 1 d . . . . .
H7C H 0.5370 0.3538 0.3447 0.028 Uiso 1 1 calc R U . . .
H7D H 0.4635 0.4272 0.4110 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6334(5) 0.4274(4) 0.3675(3) 0.0218(10) Uani 1 1 d . . . . .
H7A H 0.7171 0.3625 0.3723 0.026 Uiso 1 1 calc R U . . .
H7B H 0.6080 0.4831 0.4069 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6469(5) 0.4975(4) 0.2828(3) 0.0224(10) Uani 1 1 d . . . . .
H8A H 0.5636 0.5632 0.2780 0.027 Uiso 1 1 calc R U . . .
H8B H 0.7052 0.5354 0.2759 0.027 Uiso 1 1 calc R U . . .
N8 N 0.6936(4) 0.4235(4) 0.2182(2) 0.0240(9) Uani 1 1 d . . . . .
H8C H 0.6403 0.3881 0.2254 0.029 Uiso 1 1 calc R U . . .
H8D H 0.7701 0.3634 0.2230 0.029 Uiso 1 1 calc R U . . .
N9 N 0.8505(3) 0.3726(3) 0.0384(2) 0.0188(8) Uani 1 1 d . . . . .
H9C H 0.8545 0.3993 -0.0148 0.023 Uiso 1 1 calc R U . . .
H9D H 0.9259 0.3570 0.0470 0.023 Uiso 1 1 calc R U . . .
C9 C 0.8377(4) 0.2575(4) 0.0553(2) 0.0174(9) Uani 1 1 d . . . . .
H9A H 0.8490 0.2184 0.1100 0.021 Uiso 1 1 calc R U . . .
H9B H 0.9036 0.2024 0.0164 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7095(4) 0.2797(4) 0.0491(3) 0.0194(9) Uani 1 1 d . . . . .
H10A H 0.6442 0.3269 0.0923 0.023 Uiso 1 1 calc R U . . .
H10B H 0.6943 0.3279 -0.0031 0.023 Uiso 1 1 calc R U . . .
N10 N 0.6990(4) 0.1643(3) 0.0561(2) 0.0232(8) Uani 1 1 d . . . . .
H10C H 0.6179 0.1785 0.0833 0.028 Uiso 1 1 calc R U . . .
H10D H 0.7477 0.1117 0.0903 0.028 Uiso 1 1 calc R U . . .
N11 N 0.7957(4) 0.6332(4) 0.0754(2) 0.0303(10) Uani 1 1 d . . . . .
H11C H 0.8801 0.5886 0.0600 0.036 Uiso 1 1 calc R U . . .
H11D H 0.7721 0.6826 0.0306 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7807(5) 0.7125(4) 0.1289(3) 0.0231(10) Uani 1 1 d . . . . .
H11A H 0.8397 0.6655 0.1645 0.028 Uiso 1 1 calc R U . . .
H11B H 0.6940 0.7383 0.1634 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8039(4) 0.8257(4) 0.0872(3) 0.0194(9) Uani 1 1 d . . . . .
H12A H 0.7987 0.8687 0.1288 0.023 Uiso 1 1 calc R U . . .
H12B H 0.8909 0.7999 0.0530 0.023 Uiso 1 1 calc R U . . .
N12 N 0.7153(4) 0.9124(3) 0.0363(2) 0.0216(8) Uani 1 1 d . . . . .
H12C H 0.6369 0.9383 0.0696 0.026 Uiso 1 1 calc R U . . .
H12D H 0.7153 0.8690 0.0023 0.026 Uiso 1 1 calc R U . . .
N13 N 0.5364(4) 0.5908(4) 0.0751(2) 0.0252(9) Uani 1 1 d . . . . .
H13C H 0.5395 0.6443 0.0297 0.030 Uiso 1 1 calc R U . . .
H13D H 0.5240 0.5314 0.0631 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4252(4) 0.6538(4) 0.1361(3) 0.0206(10) Uani 1 1 d . . . . .
H13A H 0.4189 0.5970 0.1859 0.025 Uiso 1 1 calc R U . . .
H13B H 0.3482 0.6817 0.1165 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4325(4) 0.7604(4) 0.1544(3) 0.0191(9) Uani 1 1 d . . . . .
H14A H 0.3669 0.7894 0.2034 0.023 Uiso 1 1 calc R U . . .
H14B H 0.5157 0.7344 0.1656 0.023 Uiso 1 1 calc R U . . .
N14 N 0.4150(3) 0.8619(3) 0.0874(2) 0.0195(8) Uani 1 1 d . . . . .
H14C H 0.4863 0.8378 0.0474 0.023 Uiso 1 1 calc R U . . .
H14D H 0.4134 0.9244 0.1054 0.023 Uiso 1 1 calc R U . . .
N15 N 0.0977(4) 0.9838(3) 0.1224(2) 0.0220(8) Uani 1 1 d . . . . .
H15C H 0.1213 0.9693 0.1690 0.026 Uiso 1 1 calc R U . . .
H15D H 0.0571 1.0655 0.1120 0.026 Uiso 1 1 calc R U . . .
C15 C 0.0005(4) 0.9365(4) 0.1412(3) 0.0206(10) Uani 1 1 d . . . . .
H15A H -0.0333 0.9557 0.0933 0.025 Uiso 1 1 calc R U . . .
H15B H -0.0700 0.9773 0.1851 0.025 Uiso 1 1 calc R U . . .
C16 C 0.0514(4) 0.8027(4) 0.1660(2) 0.0205(10) Uani 1 1 d . . . . .
H16A H -0.0149 0.7747 0.1726 0.025 Uiso 1 1 calc R U . . .
H16B H 0.1232 0.7626 0.1225 0.025 Uiso 1 1 calc R U . . .
N16 N 0.0940(4) 0.7647(4) 0.2411(2) 0.0215(8) Uani 1 1 d . . . . .
H16C H 0.1528 0.7946 0.2314 0.026 Uiso 1 1 calc R U . . .
H16D H 0.1378 0.6832 0.2427 0.026 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
Sn1 Fe 2.626(9) . ?
Sn1 Sn5 2.9362(5) . ?
Sn1 Sn2 2.9564(5) . ?
Sn1 Sn4 2.9639(5) . ?
Sn1 Sn6 3.0071(5) . ?
Sn1 Sn3 4.3478(5) . ?
Sn2 Fe 2.551(9) . ?
Sn2 Sn6 2.9646(5) . ?
Sn2 Sn3 2.9676(5) . ?
Sn2 Sn7 2.9948(5) . ?
Sn2 Sn4 4.0283(6) . ?
Sn3 Fe 2.585(9) . ?
Sn3 Sn8 2.9358(5) . ?
Sn3 Sn7 2.9653(5) . ?
Sn3 Sn4 2.9785(5) . ?
Sn4 Fe 2.559(9) . ?
Sn4 Sn5 2.9589(5) . ?
Sn4 Sn8 2.9838(5) . ?
Sn5 Fe 2.416(9) . ?
Sn5 Sn9 2.9683(4) . ?
Sn5 Sn8 3.1183(4) . ?
Sn5 Sn6 3.2881(5) . ?
Sn6 Fe 2.475(9) . ?
Sn6 Sn9 2.9553(5) . ?
Sn6 Sn7 3.0908(4) . ?
Sn7 Fe 2.469(9) . ?
Sn7 Sn9 2.9293(5) . ?
Sn7 Sn8 3.3218(5) . ?
Sn8 Fe 2.458(9) . ?
Sn8 Sn9 2.9797(5) . ?
Sn9 Fe 2.841(9) . ?
Li1 N1 2.048(9) . ?
Li1 N6 2.074(8) 1_455 ?
Li1 N16 2.077(8) 2_566 ?
Li1 N4 2.094(9) 2_656 ?
Li2 N2 2.062(8) . ?
Li2 N3 2.064(8) . ?
Li2 N7 2.084(8) . ?
Li2 N5 2.084(8) . ?
Li3 N9 2.068(8) . ?
Li3 N11 2.070(9) . ?
Li3 N8 2.075(9) . ?
Li3 N13 2.090(8) . ?
Li4 N10 2.062(8) 2_665 ?
Li4 N15 2.075(8) . ?
Li4 N14 2.085(8) . ?
Li4 N12 2.087(8) 2_675 ?
N1 C1 1.478(5) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
C1 C2 1.530(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.448(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N3 C3 1.475(6) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
C3 C4 1.508(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N4 1.485(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N4 Li1 2.094(9) 2_656 ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N5 C5 1.440(6) . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
C5 C6 1.515(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N6 1.473(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N6 Li1 2.074(8) 1_655 ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
N7 C7 1.493(6) . ?
N7 H7C 0.9100 . ?
N7 H7D 0.9100 . ?
C7 C8 1.535(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N8 1.461(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N8 H8C 0.9100 . ?
N8 H8D 0.9100 . ?
N9 C9 1.470(5) . ?
N9 H9C 0.9100 . ?
N9 H9D 0.9100 . ?
C9 C10 1.503(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N10 1.483(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N10 Li4 2.062(8) 2_665 ?
N10 H10C 0.9100 . ?
N10 H10D 0.9100 . ?
N11 C11 1.458(6) . ?
N11 H11C 0.9100 . ?
N11 H11D 0.9100 . ?
C11 C12 1.531(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N12 1.491(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N12 Li4 2.087(8) 2_675 ?
N12 H12C 0.9100 . ?
N12 H12D 0.9100 . ?
N13 C13 1.470(6) . ?
N13 H13C 0.9100 . ?
N13 H13D 0.9100 . ?
C13 C14 1.501(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N14 1.491(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N14 H14C 0.9100 . ?
N14 H14D 0.9100 . ?
N15 C15 1.477(6) . ?
N15 H15C 0.9100 . ?
N15 H15D 0.9100 . ?
C15 C16 1.498(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N16 1.470(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N16 Li1 2.077(8) 2_566 ?
N16 H16C 0.9100 . ?
N16 H16D 0.9100 . ?

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
Fe Sn1 Sn5 51.1(2) . . ?
Fe Sn1 Sn2 54.0(2) . . ?
Sn5 Sn1 Sn2 104.209(13) . . ?
Fe Sn1 Sn4 54.1(2) . . ?
Sn5 Sn1 Sn4 60.196(13) . . ?
Sn2 Sn1 Sn4 85.750(14) . . ?
Fe Sn1 Sn6 51.6(2) . . ?
Sn5 Sn1 Sn6 67.169(12) . . ?
Sn2 Sn1 Sn6 59.612(12) . . ?
Sn4 Sn1 Sn6 104.898(13) . . ?
Fe Sn1 Sn3 33.2(2) . . ?
Sn5 Sn1 Sn3 77.209(10) . . ?
Sn2 Sn1 Sn3 42.884(10) . . ?
Sn4 Sn1 Sn3 43.107(9) . . ?
Sn6 Sn1 Sn3 77.231(10) . . ?
Fe Sn2 Sn1 56.37(19) . . ?
Fe Sn2 Sn6 52.7(2) . . ?
Sn1 Sn2 Sn6 61.043(12) . . ?
Fe Sn2 Sn3 55.2(2) . . ?
Sn1 Sn2 Sn3 94.432(14) . . ?
Sn6 Sn2 Sn3 105.058(14) . . ?
Fe Sn2 Sn7 52.13(19) . . ?
Sn1 Sn2 Sn7 105.843(13) . . ?
Sn6 Sn2 Sn7 62.480(11) . . ?
Sn3 Sn2 Sn7 59.645(12) . . ?
Fe Sn2 Sn4 38.0(2) . . ?
Sn1 Sn2 Sn4 47.203(10) . . ?
Sn6 Sn2 Sn4 83.737(12) . . ?
Sn3 Sn2 Sn4 47.469(10) . . ?
Sn7 Sn2 Sn4 83.477(12) . . ?
Fe Sn3 Sn8 52.4(2) . . ?
Fe Sn3 Sn7 52.3(2) . . ?
Sn8 Sn3 Sn7 68.513(12) . . ?
Fe Sn3 Sn2 54.2(2) . . ?
Sn8 Sn3 Sn2 105.828(13) . . ?
Sn7 Sn3 Sn2 60.634(12) . . ?
Fe Sn3 Sn4 54.2(2) . . ?
Sn8 Sn3 Sn4 60.592(13) . . ?
Sn7 Sn3 Sn4 105.735(13) . . ?
Sn2 Sn3 Sn4 85.291(14) . . ?
Fe Sn3 Sn1 33.8(2) . . ?
Sn8 Sn3 Sn1 78.607(10) . . ?
Sn7 Sn3 Sn1 78.474(11) . . ?
Sn2 Sn3 Sn1 42.684(9) . . ?
Sn4 Sn3 Sn1 42.845(10) . . ?
Fe Sn4 Sn5 51.3(2) . . ?
Fe Sn4 Sn1 56.20(19) . . ?
Sn5 Sn4 Sn1 59.437(12) . . ?
Fe Sn4 Sn3 55.04(19) . . ?
Sn5 Sn4 Sn3 103.937(14) . . ?
Sn1 Sn4 Sn3 94.049(15) . . ?
Fe Sn4 Sn8 52.0(2) . . ?
Sn5 Sn4 Sn8 63.297(12) . . ?
Sn1 Sn4 Sn8 105.716(14) . . ?
Sn3 Sn4 Sn8 58.996(12) . . ?
Fe Sn4 Sn2 37.9(2) . . ?
Sn5 Sn4 Sn2 81.901(12) . . ?
Sn1 Sn4 Sn2 47.047(10) . . ?
Sn3 Sn4 Sn2 47.240(10) . . ?
Sn8 Sn4 Sn2 82.947(12) . . ?
Fe Sn5 Sn1 57.8(2) . . ?
Fe Sn5 Sn4 55.8(2) . . ?
Sn1 Sn5 Sn4 60.367(14) . . ?
Fe Sn5 Sn9 62.7(2) . . ?
Sn1 Sn5 Sn9 109.661(14) . . ?
Sn4 Sn5 Sn9 110.354(13) . . ?
Fe Sn5 Sn8 50.8(2) . . ?
Sn1 Sn5 Sn8 103.048(13) . . ?
Sn4 Sn5 Sn8 58.741(11) . . ?
Sn9 Sn5 Sn8 58.560(11) . . ?
Fe Sn5 Sn6 48.5(2) . . ?
Sn1 Sn5 Sn6 57.445(11) . . ?
Sn4 Sn5 Sn6 98.402(14) . . ?
Sn9 Sn5 Sn6 56.096(11) . . ?
Sn8 Sn5 Sn6 90.710(11) . . ?
Fe Sn6 Sn9 62.3(2) . . ?
Fe Sn6 Sn2 55.1(2) . . ?
Sn9 Sn6 Sn2 109.540(13) . . ?
Fe Sn6 Sn1 56.2(2) . . ?
Sn9 Sn6 Sn1 108.095(14) . . ?
Sn2 Sn6 Sn1 59.345(12) . . ?
Fe Sn6 Sn7 51.2(2) . . ?
Sn9 Sn6 Sn7 57.906(11) . . ?
Sn2 Sn6 Sn7 59.239(11) . . ?
Sn1 Sn6 Sn7 102.263(13) . . ?
Fe Sn6 Sn5 47.0(2) . . ?
Sn9 Sn6 Sn5 56.472(10) . . ?
Sn2 Sn6 Sn5 95.955(13) . . ?
Sn1 Sn6 Sn5 55.387(11) . . ?
Sn7 Sn6 Sn5 89.905(11) . . ?
Fe Sn7 Sn9 62.8(2) . . ?
Fe Sn7 Sn3 55.9(2) . . ?
Sn9 Sn7 Sn3 108.017(14) . . ?
Fe Sn7 Sn2 54.6(2) . . ?
Sn9 Sn7 Sn2 109.421(12) . . ?
Sn3 Sn7 Sn2 59.721(13) . . ?
Fe Sn7 Sn6 51.4(2) . . ?
Sn9 Sn7 Sn6 58.728(11) . . ?
Sn3 Sn7 Sn6 102.031(13) . . ?
Sn2 Sn7 Sn6 58.281(11) . . ?
Fe Sn7 Sn8 47.5(2) . . ?
Sn9 Sn7 Sn8 56.517(11) . . ?
Sn3 Sn7 Sn8 55.324(11) . . ?
Sn2 Sn7 Sn8 96.276(13) . . ?
Sn6 Sn7 Sn8 90.565(11) . . ?
Fe Sn8 Sn3 56.5(2) . . ?
Fe Sn8 Sn9 62.1(2) . . ?
Sn3 Sn8 Sn9 107.460(14) . . ?
Fe Sn8 Sn4 55.1(2) . . ?
Sn3 Sn8 Sn4 60.412(13) . . ?
Sn9 Sn8 Sn4 109.358(13) . . ?
Fe Sn8 Sn5 49.6(2) . . ?
Sn3 Sn8 Sn5 101.114(13) . . ?
Sn9 Sn8 Sn5 58.204(10) . . ?
Sn4 Sn8 Sn5 57.961(11) . . ?
Fe Sn8 Sn7 47.8(2) . . ?
Sn3 Sn8 Sn7 56.164(11) . . ?
Sn9 Sn8 Sn7 55.079(10) . . ?
Sn4 Sn8 Sn7 97.295(14) . . ?
Sn5 Sn8 Sn7 88.819(11) . . ?
Fe Sn9 Sn7 50.65(17) . . ?
Fe Sn9 Sn6 50.51(18) . . ?
Sn7 Sn9 Sn6 63.366(11) . . ?
Fe Sn9 Sn5 49.09(17) . . ?
Sn7 Sn9 Sn5 99.732(13) . . ?
Sn6 Sn9 Sn5 67.433(11) . . ?
Fe Sn9 Sn8 49.88(18) . . ?
Sn7 Sn9 Sn8 68.405(12) . . ?
Sn6 Sn9 Sn8 100.393(13) . . ?
Sn5 Sn9 Sn8 63.236(11) . . ?
Sn5 Fe Sn8 79.6(3) . . ?
Sn5 Fe Sn7 134.7(4) . . ?
Sn8 Fe Sn7 84.8(3) . . ?
Sn5 Fe Sn6 84.5(3) . . ?
Sn8 Fe Sn6 135.1(4) . . ?
Sn7 Fe Sn6 77.4(3) . . ?
Sn5 Fe Sn2 138.8(4) . . ?
Sn8 Fe Sn2 140.2(4) . . ?
Sn7 Fe Sn2 73.2(2) . . ?
Sn6 Fe Sn2 72.3(2) . . ?
Sn5 Fe Sn4 72.9(2) . . ?
Sn8 Fe Sn4 73.0(3) . . ?
Sn7 Fe Sn4 140.9(4) . . ?
Sn6 Fe Sn4 140.2(4) . . ?
Sn2 Fe Sn4 104.1(3) . . ?
Sn5 Fe Sn3 138.5(4) . . ?
Sn8 Fe Sn3 71.2(2) . . ?
Sn7 Fe Sn3 71.8(2) . . ?
Sn6 Fe Sn3 137.0(4) . . ?
Sn2 Fe Sn3 70.6(2) . . ?
Sn4 Fe Sn3 70.8(2) . . ?
Sn5 Fe Sn1 71.1(2) . . ?
Sn8 Fe Sn1 137.7(4) . . ?
Sn7 Fe Sn1 137.4(4) . . ?
Sn6 Fe Sn1 72.2(2) . . ?
Sn2 Fe Sn1 69.6(2) . . ?
Sn4 Fe Sn1 69.7(2) . . ?
Sn3 Fe Sn1 113.1(3) . . ?
Sn5 Fe Sn9 68.2(2) . . ?
Sn8 Fe Sn9 68.0(2) . . ?
Sn7 Fe Sn9 66.5(2) . . ?
Sn6 Fe Sn9 67.1(2) . . ?
Sn2 Fe Sn9 127.4(3) . . ?
Sn4 Fe Sn9 128.5(4) . . ?
Sn3 Fe Sn9 123.0(3) . . ?
Sn1 Fe Sn9 123.9(3) . . ?
N1 Li1 N6 105.6(4) . 1_455 ?
N1 Li1 N16 112.5(4) . 2_566 ?
N6 Li1 N16 102.1(4) 1_455 2_566 ?
N1 Li1 N4 114.7(4) . 2_656 ?
N6 Li1 N4 103.0(4) 1_455 2_656 ?
N16 Li1 N4 116.9(4) 2_566 2_656 ?
N2 Li2 N3 102.8(4) . . ?
N2 Li2 N7 110.4(4) . . ?
N3 Li2 N7 104.7(3) . . ?
N2 Li2 N5 115.2(4) . . ?
N3 Li2 N5 114.5(4) . . ?
N7 Li2 N5 108.7(4) . . ?
N9 Li3 N11 102.2(4) . . ?
N9 Li3 N8 101.2(4) . . ?
N11 Li3 N8 117.1(4) . . ?
N9 Li3 N13 115.9(3) . . ?
N11 Li3 N13 112.7(4) . . ?
N8 Li3 N13 107.5(4) . . ?
N10 Li4 N15 124.3(4) 2_665 . ?
N10 Li4 N14 110.8(4) 2_665 . ?
N15 Li4 N14 108.4(3) . . ?
N10 Li4 N12 100.0(3) 2_665 2_675 ?
N15 Li4 N12 110.0(4) . 2_675 ?
N14 Li4 N12 100.7(3) . 2_675 ?
C1 N1 Li1 122.1(4) . . ?
C1 N1 H1C 106.8 . . ?
Li1 N1 H1C 106.8 . . ?
C1 N1 H1D 106.8 . . ?
Li1 N1 H1D 106.8 . . ?
H1C N1 H1D 106.6 . . ?
N1 C1 C2 114.6(4) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
N2 C2 C1 115.5(4) . . ?
N2 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
N2 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C2 N2 Li2 124.5(4) . . ?
C2 N2 H2C 106.2 . . ?
Li2 N2 H2C 106.2 . . ?
C2 N2 H2D 106.2 . . ?
Li2 N2 H2D 106.2 . . ?
H2C N2 H2D 106.4 . . ?
C3 N3 Li2 122.0(3) . . ?
C3 N3 H3C 106.8 . . ?
Li2 N3 H3C 106.8 . . ?
C3 N3 H3D 106.8 . . ?
Li2 N3 H3D 106.8 . . ?
H3C N3 H3D 106.7 . . ?
N3 C3 C4 111.6(3) . . ?
N3 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N3 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N4 C4 C3 111.2(4) . . ?
N4 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N4 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 N4 Li1 121.4(3) . 2_656 ?
C4 N4 H4C 107.0 . . ?
Li1 N4 H4C 107.0 2_656 . ?
C4 N4 H4D 107.0 . . ?
Li1 N4 H4D 107.0 2_656 . ?
H4C N4 H4D 106.7 . . ?
C5 N5 Li2 110.2(3) . . ?
C5 N5 H5C 109.6 . . ?
Li2 N5 H5C 109.6 . . ?
C5 N5 H5D 109.6 . . ?
Li2 N5 H5D 109.6 . . ?
H5C N5 H5D 108.1 . . ?
N5 C5 C6 115.2(4) . . ?
N5 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
N5 C5 H5B 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
N6 C6 C5 116.1(4) . . ?
N6 C6 H6A 108.3 . . ?
C5 C6 H6A 108.3 . . ?
N6 C6 H6B 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C6 N6 Li1 110.2(3) . 1_655 ?
C6 N6 H6C 109.6 . . ?
Li1 N6 H6C 109.6 1_655 . ?
C6 N6 H6D 109.6 . . ?
Li1 N6 H6D 109.6 1_655 . ?
H6C N6 H6D 108.1 . . ?
C7 N7 Li2 115.0(3) . . ?
C7 N7 H7C 108.5 . . ?
Li2 N7 H7C 108.5 . . ?
C7 N7 H7D 108.5 . . ?
Li2 N7 H7D 108.5 . . ?
H7C N7 H7D 107.5 . . ?
N7 C7 C8 115.6(4) . . ?
N7 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N7 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
N8 C8 C7 114.2(4) . . ?
N8 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
N8 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C8 N8 Li3 116.3(3) . . ?
C8 N8 H8C 108.2 . . ?
Li3 N8 H8C 108.2 . . ?
C8 N8 H8D 108.2 . . ?
Li3 N8 H8D 108.2 . . ?
H8C N8 H8D 107.4 . . ?
C9 N9 Li3 118.3(3) . . ?
C9 N9 H9C 107.7 . . ?
Li3 N9 H9C 107.7 . . ?
C9 N9 H9D 107.7 . . ?
Li3 N9 H9D 107.7 . . ?
H9C N9 H9D 107.1 . . ?
N9 C9 C10 109.9(4) . . ?
N9 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N9 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N10 C10 C9 111.2(4) . . ?
N10 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N10 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 N10 Li4 129.0(4) . 2_665 ?
C10 N10 H10C 105.0 . . ?
Li4 N10 H10C 105.0 2_665 . ?
C10 N10 H10D 105.0 . . ?
Li4 N10 H10D 105.0 2_665 . ?
H10C N10 H10D 105.9 . . ?
C11 N11 Li3 126.4(4) . . ?
C11 N11 H11C 105.7 . . ?
Li3 N11 H11C 105.7 . . ?
C11 N11 H11D 105.7 . . ?
Li3 N11 H11D 105.7 . . ?
H11C N11 H11D 106.2 . . ?
N11 C11 C12 115.3(4) . . ?
N11 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
N11 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
N12 C12 C11 115.4(3) . . ?
N12 C12 H12A 108.4 . . ?
C11 C12 H12A 108.4 . . ?
N12 C12 H12B 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 N12 Li4 122.4(3) . 2_675 ?
C12 N12 H12C 106.7 . . ?
Li4 N12 H12C 106.7 2_675 . ?
C12 N12 H12D 106.7 . . ?
Li4 N12 H12D 106.7 2_675 . ?
H12C N12 H12D 106.6 . . ?
C13 N13 Li3 118.3(3) . . ?
C13 N13 H13C 107.7 . . ?
Li3 N13 H13C 107.7 . . ?
C13 N13 H13D 107.7 . . ?
Li3 N13 H13D 107.7 . . ?
H13C N13 H13D 107.1 . . ?
N13 C13 C14 111.4(4) . . ?
N13 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N13 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N14 C14 C13 112.7(3) . . ?
N14 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N14 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 N14 Li4 123.2(3) . . ?
C14 N14 H14C 106.5 . . ?
Li4 N14 H14C 106.5 . . ?
C14 N14 H14D 106.5 . . ?
Li4 N14 H14D 106.5 . . ?
H14C N14 H14D 106.5 . . ?
C15 N15 Li4 125.8(3) . . ?
C15 N15 H15C 105.9 . . ?
Li4 N15 H15C 105.9 . . ?
C15 N15 H15D 105.9 . . ?
Li4 N15 H15D 105.9 . . ?
H15C N15 H15D 106.2 . . ?
N15 C15 C16 112.2(4) . . ?
N15 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N15 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N16 C16 C15 113.9(4) . . ?
N16 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
N16 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 N16 Li1 132.0(4) . 2_566 ?
C16 N16 H16C 104.2 . . ?
Li1 N16 H16C 104.2 2_566 . ?
C16 N16 H16D 104.2 . . ?
Li1 N16 H16D 104.2 2_566 . ?
H16C N16 H16D 105.5 . . ?

_refine_diff_density_max         1.744
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.139

####################################################################### 
# 
# 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_CF-1093_Pt-Pb
_database_code_depnum_ccdc_archive 'CCDC 2300171'
loop_
_audit_author_name
_audit_author_address
'Wilhelm Klein'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C8 H32 Li2 N8), Pb9 Pt0.43'
_chemical_formula_sum            'C16 H64 Li4 N16 Pb9 Pt0.43'
_chemical_formula_weight         2456.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.2677(3)
_cell_length_b                   17.4540(4)
_cell_length_c                   18.9631(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4722.35(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    32414
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      35.62

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.455
_exptl_crystal_F_000             4221
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    33.248
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            47963
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.939
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4644
_reflns_number_gt                3352
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'DIAMOND 3.2k'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+288.8148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4644
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Li1 Li 0.608(2) 0.1827(16) 0.6234(16) 0.031(7) Uani 1 1 d . . . . .
Li2 Li 0.166(2) 0.0110(16) 0.6018(14) 0.023(6) Uani 1 1 d . . . . .
Pb1 Pb 0.5000 0.00620(6) 0.2500 0.0497(3) Uani 1 2 d S T P . .
Pb2 Pb 0.48420(6) 0.11087(4) 0.11789(4) 0.0374(2) Uani 1 1 d . . . . .
Pb3 Pb 0.35603(5) 0.24235(4) 0.17870(4) 0.03663(19) Uani 1 1 d . . . . .
Pb4 Pb 0.32877(6) 0.11245(5) 0.29090(6) 0.0549(3) Uani 1 1 d . . . . .
Pb5 Pb 0.42700(6) 0.27234(4) 0.33180(5) 0.0442(2) Uani 1 1 d . . . . .
Pt Pt 0.5000 0.16379(11) 0.2500 0.0163(7) Uani 0.426(4) 2 d S T P . .
N1 N 0.4896(11) 0.1289(8) 0.5843(8) 0.032(4) Uani 1 1 d . . . . .
H1C H 0.5081 0.1034 0.5448 0.038 Uiso 1 1 calc R U . . .
H1D H 0.4737 0.0925 0.6165 0.038 Uiso 1 1 calc R U . . .
C1 C 0.4036(13) 0.1681(9) 0.5659(11) 0.033(5) Uani 1 1 d . . . . .
H1A H 0.4157 0.2007 0.5241 0.040 Uiso 1 1 calc R U . . .
H1B H 0.3863 0.2025 0.6053 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3223(13) 0.1176(11) 0.5502(10) 0.036(5) Uani 1 1 d . . . . .
H2A H 0.2694 0.1499 0.5342 0.044 Uiso 1 1 calc R U . . .
H2B H 0.3395 0.0832 0.5107 0.044 Uiso 1 1 calc R U . . .
N2 N 0.2902(11) 0.0703(9) 0.6099(8) 0.035(4) Uani 1 1 d . . . . .
H2C H 0.2857 0.1014 0.6482 0.042 Uiso 1 1 calc R U . . .
H2D H 0.3361 0.0356 0.6193 0.042 Uiso 1 1 calc R U . . .
N3 N 0.6302(11) 0.2794(9) 0.5579(8) 0.036(4) Uani 1 1 d . . . . .
H3C H 0.6872 0.3001 0.5681 0.043 Uiso 1 1 calc R U . . .
H3D H 0.6311 0.2640 0.5121 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5581(15) 0.3382(11) 0.5666(11) 0.041(5) Uani 1 1 d . . . . .
H3A H 0.5485 0.3474 0.6177 0.049 Uiso 1 1 calc R U . . .
H3B H 0.4984 0.3186 0.5471 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5809(16) 0.4144(10) 0.5312(10) 0.038(5) Uani 1 1 d . . . . .
H4A H 0.5348 0.4529 0.5474 0.045 Uiso 1 1 calc R U . . .
H4B H 0.6435 0.4313 0.5476 0.045 Uiso 1 1 calc R U . . .
N4 N 0.5811(10) 0.4141(8) 0.4530(7) 0.025(3) Uani 1 1 d . . . . .
H4C H 0.5212 0.4227 0.4386 0.030 Uiso 1 1 calc R U . . .
H4D H 0.5964 0.3658 0.4389 0.030 Uiso 1 1 calc R U . . .
N5 N 0.7128(11) 0.1014(9) 0.6108(9) 0.037(4) Uani 1 1 d . . . . .
H5C H 0.7671 0.1215 0.6279 0.044 Uiso 1 1 calc R U . . .
H5D H 0.6982 0.0602 0.6380 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7306(14) 0.0742(10) 0.5386(10) 0.033(4) Uani 1 1 d . . . . .
H5A H 0.6701 0.0672 0.5138 0.039 Uiso 1 1 calc R U . . .
H5B H 0.7626 0.0239 0.5405 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7894(15) 0.1293(11) 0.4991(10) 0.037(5) Uani 1 1 d . . . . .
H6A H 0.8502 0.1357 0.5236 0.045 Uiso 1 1 calc R U . . .
H6B H 0.7579 0.1798 0.4979 0.045 Uiso 1 1 calc R U . . .
N6 N 0.8064(11) 0.1024(9) 0.4255(8) 0.034(4) Uani 1 1 d . . . . .
H6C H 0.8555 0.1304 0.4088 0.040 Uiso 1 1 calc R U . . .
H6D H 0.7554 0.1168 0.3999 0.040 Uiso 1 1 calc R U . . .
N7 N 0.6015(11) 0.2104(8) 0.7270(8) 0.033(4) Uani 1 1 d . . . . .
H7C H 0.5787 0.1679 0.7489 0.039 Uiso 1 1 calc R U . . .
H7D H 0.6623 0.2147 0.7411 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5523(11) 0.2757(10) 0.7607(10) 0.029(4) Uani 1 1 d . . . . .
H7A H 0.5818 0.3244 0.7458 0.035 Uiso 1 1 calc R U . . .
H7B H 0.5577 0.2716 0.8126 0.035 Uiso 1 1 calc R U . . .
N8 N 0.1192(11) 0.0128(10) 0.7042(8) 0.037(4) Uani 1 1 d . . . . .
H8C H 0.1481 -0.0254 0.7285 0.045 Uiso 1 1 calc R U . . .
H8D H 0.1363 0.0581 0.7242 0.045 Uiso 1 1 calc R U . . .
C8 C 0.0168(14) 0.0036(11) 0.7115(8) 0.036(5) Uani 1 1 d . . . . .
H8A H -0.0022 -0.0453 0.6891 0.043 Uiso 1 1 calc R U . . .
H8B H -0.0149 0.0457 0.6859 0.043 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
Li1 N7 2.03(3) . ?
Li1 N1 2.07(4) . ?
Li1 N5 2.08(3) . ?
Li1 N3 2.12(3) . ?
Li2 N8 2.05(3) . ?
Li2 N2 2.05(3) . ?
Li2 N4 2.07(3) 4_456 ?
Li2 N6 2.08(3) 5_656 ?
Pb1 Pt 2.751(2) . ?
Pb1 Pb2 3.1088(10) . ?
Pb1 Pb2 3.1088(10) 3_655 ?
Pb1 Pb4 3.1638(12) 3_655 ?
Pb1 Pb4 3.1638(12) . ?
Pb1 Pb3 4.7996(11) 3_655 ?
Pb1 Pb3 4.7996(11) . ?
Pb2 Pt 2.6795(10) . ?
Pb2 Pb3 3.1527(11) . ?
Pb2 Pb4 3.1801(11) 3_655 ?
Pb2 Pb5 3.2339(11) 3_655 ?
Pb2 Pb4 3.9600(13) . ?
Pb3 Pt 2.8155(12) . ?
Pb3 Pb5 3.1190(12) . ?
Pb3 Pb4 3.1334(12) . ?
Pb3 Pb5 3.1459(11) 3_655 ?
Pb4 Pt 2.7153(11) . ?
Pb4 Pb2 3.1802(11) 3_655 ?
Pb4 Pb5 3.2178(12) . ?
Pb5 Pt 2.6611(15) . ?
Pb5 Pb3 3.1459(11) 3_655 ?
Pb5 Pb2 3.2339(11) 3_655 ?
Pb5 Pb5 3.7369(19) 3_655 ?
Pt Pb5 2.6610(15) 3_655 ?
Pt Pb2 2.6796(10) 3_655 ?
Pt Pb4 2.7152(11) 3_655 ?
Pt Pb3 2.8155(12) 3_655 ?
N1 C1 1.45(2) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
C1 C2 1.49(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.47(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N3 C3 1.46(2) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
C3 C4 1.52(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N4 1.48(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N4 Li2 2.07(3) 4_556 ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N5 C5 1.47(2) . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
C5 C6 1.48(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N6 1.49(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N6 Li2 2.08(3) 5_656 ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
N7 C7 1.48(2) . ?
N7 H7C 0.9100 . ?
N7 H7D 0.9100 . ?
C7 C7 1.55(3) 3_656 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C8 1.48(2) . ?
N8 H8C 0.9100 . ?
N8 H8D 0.9100 . ?
C8 C8 1.54(3) 3_556 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

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
N7 Li1 N1 114.9(16) . . ?
N7 Li1 N5 107.9(15) . . ?
N1 Li1 N5 103.7(14) . . ?
N7 Li1 N3 112.6(15) . . ?
N1 Li1 N3 105.9(15) . . ?
N5 Li1 N3 111.6(15) . . ?
N8 Li2 N2 101.7(14) . . ?
N8 Li2 N4 105.9(14) . 4_456 ?
N2 Li2 N4 103.0(13) . 4_456 ?
N8 Li2 N6 108.1(13) . 5_656 ?
N2 Li2 N6 109.6(14) . 5_656 ?
N4 Li2 N6 125.9(15) 4_456 5_656 ?
Pt Pb1 Pb2 54.01(2) . . ?
Pt Pb1 Pb2 54.01(2) . 3_655 ?
Pb2 Pb1 Pb2 108.02(4) . 3_655 ?
Pt Pb1 Pb4 54.11(2) . 3_655 ?
Pb2 Pb1 Pb4 60.92(3) . 3_655 ?
Pb2 Pb1 Pb4 78.29(3) 3_655 3_655 ?
Pt Pb1 Pb4 54.11(2) . . ?
Pb2 Pb1 Pb4 78.29(3) . . ?
Pb2 Pb1 Pb4 60.92(3) 3_655 . ?
Pb4 Pb1 Pb4 108.22(4) 3_655 . ?
Pt Pb1 Pb3 30.821(11) . 3_655 ?
Pb2 Pb1 Pb3 75.72(3) . 3_655 ?
Pb2 Pb1 Pb3 40.30(2) 3_655 3_655 ?
Pb4 Pb1 Pb3 40.11(2) 3_655 3_655 ?
Pb4 Pb1 Pb3 76.00(3) . 3_655 ?
Pt Pb1 Pb3 30.821(11) . . ?
Pb2 Pb1 Pb3 40.30(2) . . ?
Pb2 Pb1 Pb3 75.72(3) 3_655 . ?
Pb4 Pb1 Pb3 76.00(3) 3_655 . ?
Pb4 Pb1 Pb3 40.11(2) . . ?
Pb3 Pb1 Pb3 61.64(2) 3_655 . ?
Pt Pb2 Pb1 56.16(4) . . ?
Pt Pb2 Pb3 57.04(3) . . ?
Pb1 Pb2 Pb3 100.08(3) . . ?
Pt Pb2 Pb4 54.40(2) . 3_655 ?
Pb1 Pb2 Pb4 60.39(3) . 3_655 ?
Pb3 Pb2 Pb4 106.35(3) . 3_655 ?
Pt Pb2 Pb5 52.47(4) . 3_655 ?
Pb1 Pb2 Pb5 104.24(3) . 3_655 ?
Pb3 Pb2 Pb5 59.00(3) . 3_655 ?
Pb4 Pb2 Pb5 60.22(3) 3_655 3_655 ?
Pt Pb2 Pb4 43.13(2) . . ?
Pb1 Pb2 Pb4 51.472(19) . . ?
Pb3 Pb2 Pb4 50.74(2) . . ?
Pb4 Pb2 Pb4 91.10(3) 3_655 . ?
Pb5 Pb2 Pb4 88.22(3) 3_655 . ?
Pt Pb3 Pb5 52.98(3) . . ?
Pt Pb3 Pb4 53.99(3) . . ?
Pb5 Pb3 Pb4 61.95(3) . . ?
Pt Pb3 Pb5 52.67(3) . 3_655 ?
Pb5 Pb3 Pb5 73.24(3) . 3_655 ?
Pb4 Pb3 Pb5 106.59(3) . 3_655 ?
Pt Pb3 Pb2 52.99(3) . . ?
Pb5 Pb3 Pb2 105.92(3) . . ?
Pb4 Pb3 Pb2 78.09(3) . . ?
Pb5 Pb3 Pb2 61.79(3) 3_655 . ?
Pt Pb3 Pb1 30.04(4) . . ?
Pb5 Pb3 Pb1 75.11(2) . . ?
Pb4 Pb3 Pb1 40.58(2) . . ?
Pb5 Pb3 Pb1 74.91(2) 3_655 . ?
Pb2 Pb3 Pb1 39.621(16) . . ?
Pt Pb4 Pb3 57.02(3) . . ?
Pt Pb4 Pb1 55.16(4) . . ?
Pb3 Pb4 Pb1 99.31(3) . . ?
Pt Pb4 Pb2 53.36(2) . 3_655 ?
Pb3 Pb4 Pb2 105.75(3) . 3_655 ?
Pb1 Pb4 Pb2 58.69(2) . 3_655 ?
Pt Pb4 Pb5 52.47(4) . . ?
Pb3 Pb4 Pb5 58.81(3) . . ?
Pb1 Pb4 Pb5 103.37(3) . . ?
Pb2 Pb4 Pb5 60.72(3) 3_655 . ?
Pt Pb4 Pb2 42.42(2) . . ?
Pb3 Pb4 Pb2 51.17(2) . . ?
Pb1 Pb4 Pb2 50.24(2) . . ?
Pb2 Pb4 Pb2 88.89(3) 3_655 . ?
Pb5 Pb4 Pb2 87.81(3) . . ?
Pt Pb5 Pb3 57.65(2) . . ?
Pt Pb5 Pb3 57.28(2) . 3_655 ?
Pb3 Pb5 Pb3 103.45(3) . 3_655 ?
Pt Pb5 Pb4 54.01(3) . . ?
Pb3 Pb5 Pb4 59.25(3) . . ?
Pb3 Pb5 Pb4 105.60(3) 3_655 . ?
Pt Pb5 Pb2 52.99(3) . 3_655 ?
Pb3 Pb5 Pb2 104.80(3) . 3_655 ?
Pb3 Pb5 Pb2 59.21(2) 3_655 3_655 ?
Pb4 Pb5 Pb2 59.06(2) . 3_655 ?
Pt Pb5 Pb5 45.40(3) . 3_655 ?
Pb3 Pb5 Pb5 53.71(3) . 3_655 ?
Pb3 Pb5 Pb5 53.05(3) 3_655 3_655 ?
Pb4 Pb5 Pb5 92.44(3) . 3_655 ?
Pb2 Pb5 Pb5 91.52(2) 3_655 3_655 ?
Pb5 Pt Pb5 89.20(7) 3_655 . ?
Pb5 Pt Pb2 74.53(3) 3_655 . ?
Pb5 Pt Pb2 139.25(5) . . ?
Pb5 Pt Pb2 139.25(5) 3_655 3_655 ?
Pb5 Pt Pb2 74.53(3) . 3_655 ?
Pb2 Pt Pb2 139.67(8) . 3_655 ?
Pb5 Pt Pb4 73.52(3) 3_655 3_655 ?
Pb5 Pt Pb4 138.90(5) . 3_655 ?
Pb2 Pt Pb4 72.24(3) . 3_655 ?
Pb2 Pt Pb4 94.45(4) 3_655 3_655 ?
Pb5 Pt Pb4 138.90(5) 3_655 . ?
Pb5 Pt Pb4 73.52(3) . . ?
Pb2 Pt Pb4 94.45(4) . . ?
Pb2 Pt Pb4 72.24(3) 3_655 . ?
Pb4 Pt Pb4 141.46(9) 3_655 . ?
Pb5 Pt Pb1 135.40(3) 3_655 . ?
Pb5 Pt Pb1 135.40(3) . . ?
Pb2 Pt Pb1 69.84(4) . . ?
Pb2 Pt Pb1 69.84(4) 3_655 . ?
Pb4 Pt Pb1 70.73(4) 3_655 . ?
Pb4 Pt Pb1 70.73(4) . . ?
Pb5 Pt Pb3 69.37(4) 3_655 3_655 ?
Pb5 Pt Pb3 70.05(4) . 3_655 ?
Pb2 Pt Pb3 132.70(3) . 3_655 ?
Pb2 Pt Pb3 69.97(2) 3_655 3_655 ?
Pb4 Pt Pb3 68.99(2) 3_655 3_655 ?
Pb4 Pt Pb3 132.84(3) . 3_655 ?
Pb1 Pt Pb3 119.14(4) . 3_655 ?
Pb5 Pt Pb3 70.05(4) 3_655 . ?
Pb5 Pt Pb3 69.37(4) . . ?
Pb2 Pt Pb3 69.97(2) . . ?
Pb2 Pt Pb3 132.70(3) 3_655 . ?
Pb4 Pt Pb3 132.84(3) 3_655 . ?
Pb4 Pt Pb3 68.99(2) . . ?
Pb1 Pt Pb3 119.14(4) . . ?
Pb3 Pt Pb3 121.71(7) 3_655 . ?
C1 N1 Li1 124.2(13) . . ?
C1 N1 H1C 106.3 . . ?
Li1 N1 H1C 106.3 . . ?
C1 N1 H1D 106.3 . . ?
Li1 N1 H1D 106.3 . . ?
H1C N1 H1D 106.4 . . ?
N1 C1 C2 115.4(14) . . ?
N1 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
N2 C2 C1 114.9(16) . . ?
N2 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
N2 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C2 N2 Li2 119.5(14) . . ?
C2 N2 H2C 107.4 . . ?
Li2 N2 H2C 107.4 . . ?
C2 N2 H2D 107.4 . . ?
Li2 N2 H2D 107.4 . . ?
H2C N2 H2D 107.0 . . ?
C3 N3 Li1 112.8(14) . . ?
C3 N3 H3C 109.0 . . ?
Li1 N3 H3C 109.0 . . ?
C3 N3 H3D 109.0 . . ?
Li1 N3 H3D 109.0 . . ?
H3C N3 H3D 107.8 . . ?
N3 C3 C4 114.3(16) . . ?
N3 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N3 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N4 C4 C3 116.0(16) . . ?
N4 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
N4 C4 H4B 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C4 N4 Li2 120.1(14) . 4_556 ?
C4 N4 H4C 107.3 . . ?
Li2 N4 H4C 107.3 4_556 . ?
C4 N4 H4D 107.3 . . ?
Li2 N4 H4D 107.3 4_556 . ?
H4C N4 H4D 106.9 . . ?
C5 N5 Li1 116.9(14) . . ?
C5 N5 H5C 108.1 . . ?
Li1 N5 H5C 108.1 . . ?
C5 N5 H5D 108.1 . . ?
Li1 N5 H5D 108.1 . . ?
H5C N5 H5D 107.3 . . ?
N5 C5 C6 111.0(15) . . ?
N5 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N5 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 N6 111.2(15) . . ?
C5 C6 H6A 109.4 . . ?
N6 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
N6 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 N6 Li2 124.2(14) . 5_656 ?
C6 N6 H6C 106.3 . . ?
Li2 N6 H6C 106.3 5_656 . ?
C6 N6 H6D 106.3 . . ?
Li2 N6 H6D 106.3 5_656 . ?
H6C N6 H6D 106.4 . . ?
C7 N7 Li1 128.4(14) . . ?
C7 N7 H7C 105.2 . . ?
Li1 N7 H7C 105.2 . . ?
C7 N7 H7D 105.2 . . ?
Li1 N7 H7D 105.2 . . ?
H7C N7 H7D 105.9 . . ?
N7 C7 C7 110.2(13) . 3_656 ?
N7 C7 H7A 109.6 . . ?
C7 C7 H7A 109.6 3_656 . ?
N7 C7 H7B 109.6 . . ?
C7 C7 H7B 109.6 3_656 . ?
H7A C7 H7B 108.1 . . ?
C8 N8 Li2 114.3(14) . . ?
C8 N8 H8C 108.7 . . ?
Li2 N8 H8C 108.7 . . ?
C8 N8 H8D 108.7 . . ?
Li2 N8 H8D 108.7 . . ?
H8C N8 H8D 107.6 . . ?
N8 C8 C8 113(2) . 3_556 ?
N8 C8 H8A 108.9 . . ?
C8 C8 H8A 108.9 3_556 . ?
N8 C8 H8B 108.9 . . ?
C8 C8 H8B 108.9 3_556 . ?
H8A C8 H8B 107.7 . . ?

_refine_diff_density_max         2.107
_refine_diff_density_min         -2.354
_refine_diff_density_rms         0.362

####################################################################### 
# 
# 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_CF-915_K-Fe-Sn
_database_code_depnum_ccdc_archive 'CCDC 2300166'
loop_
_audit_author_name
_audit_author_address
'Wilhelm Klein'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'2(C12 H24 K O6), C2 H8 K N2, K, Fe0.06 Sn9, 0.5(C2 H8 N2)'
_chemical_formula_sum            'C27 H60 Fe0.06 K4 N3 O12 Sn9'
_chemical_formula_weight         1846.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   10.4131(2)
_cell_length_b                   25.7429(7)
_cell_length_c                   20.7178(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.491(2)
_cell_angle_gamma                90
_cell_volume                     5422.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    56299
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      34.16

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_F_000             3466
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    4.439
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            82581
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10639
_reflns_number_gt                8383
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'DIAMOND 3.2k'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+2.8133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL-2014/7
_refine_ls_extinction_coef       0.00015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10639
_refine_ls_number_parameters     526
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.19245(4) 0.30990(2) 0.02147(2) 0.03236(11) Uani 1 1 d . . . . .
Sn2 Sn 0.40625(4) 0.36129(2) 0.11644(2) 0.03256(11) Uani 1 1 d . . . . .
Sn3 Sn 0.58457(4) 0.33446(2) 0.02664(2) 0.03355(11) Uani 1 1 d . . . . .
Sn4 Sn 0.36800(4) 0.28165(2) -0.06590(2) 0.03816(12) Uani 1 1 d . . . . .
Sn5 Sn 0.27430(4) 0.19897(2) 0.01474(2) 0.03511(11) Uani 1 1 d . . . . .
Sn6 Sn 0.30375(4) 0.25888(2) 0.15103(2) 0.02846(10) Uani 1 1 d . . . . .
Sn7 Sn 0.61058(4) 0.28036(2) 0.15503(2) 0.02990(10) Uani 1 1 d . . . . .
Sn8 Sn 0.57934(4) 0.21881(2) 0.01441(2) 0.03348(11) Uani 1 1 d . . . . .
Sn9 Sn 0.49052(4) 0.17683(2) 0.12986(2) 0.03328(11) Uani 1 1 d . . . . .
Fe Fe 0.4228(11) 0.2703(5) 0.0606(6) 0.017(5) Uani 0.055(4) 1 d . . P . .
K4 K 0.92335(16) 0.26738(11) 0.09392(10) 0.0830(7) Uani 1 1 d . . . . .
K1 K 0.23039(12) 0.11944(5) 0.19951(6) 0.0303(3) Uani 1 1 d . . . . .
O1 O 0.0380(4) 0.07145(18) 0.0945(2) 0.0409(10) Uani 1 1 d . . . . .
O2 O 0.2884(4) 0.02963(15) 0.13299(19) 0.0335(9) Uani 1 1 d . . . . .
O3 O 0.4301(4) 0.04694(17) 0.2629(2) 0.0382(10) Uani 1 1 d . . . . .
O4 O 0.3852(4) 0.13588(17) 0.3345(2) 0.0373(10) Uani 1 1 d . . . . .
O5 O 0.1156(4) 0.16523(16) 0.2967(2) 0.0373(10) Uani 1 1 d . . . . .
O6 O -0.0402(4) 0.15564(18) 0.1652(2) 0.0424(10) Uani 1 1 d . . . . .
C1 C 0.1094(6) 0.0532(3) 0.0484(3) 0.0384(14) Uani 1 1 d . . . . .
H1A H 0.1659 0.0812 0.0370 0.046 Uiso 1 1 calc R U . . .
H1B H 0.0484 0.0417 0.0074 0.046 Uiso 1 1 calc R U . . .
C2 C 0.1920(6) 0.0086(3) 0.0796(3) 0.0377(14) Uani 1 1 d . . . . .
H2A H 0.1371 -0.0174 0.0963 0.045 Uiso 1 1 calc R U . . .
H2B H 0.2352 -0.0084 0.0471 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3666(6) -0.0098(2) 0.1708(3) 0.0391(14) Uani 1 1 d . . . . .
H3A H 0.3992 -0.0343 0.1412 0.047 Uiso 1 1 calc R U . . .
H3B H 0.3137 -0.0296 0.1968 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4802(6) 0.0163(3) 0.2162(3) 0.0404(15) Uani 1 1 d . . . . .
H4A H 0.5423 -0.0101 0.2397 0.048 Uiso 1 1 calc R U . . .
H4B H 0.5278 0.0388 0.1904 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5332(6) 0.0727(3) 0.3086(3) 0.0415(15) Uani 1 1 d . . . . .
H5A H 0.5720 0.1005 0.2859 0.050 Uiso 1 1 calc R U . . .
H5B H 0.6034 0.0476 0.3275 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4756(7) 0.0953(3) 0.3622(3) 0.0462(16) Uani 1 1 d . . . . .
H6A H 0.4289 0.0681 0.3819 0.055 Uiso 1 1 calc R U . . .
H6B H 0.5463 0.1097 0.3975 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3079(6) 0.1526(3) 0.3805(3) 0.0401(15) Uani 1 1 d . . . . .
H7A H 0.3656 0.1687 0.4197 0.048 Uiso 1 1 calc R U . . .
H7B H 0.2634 0.1224 0.3956 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2080(7) 0.1910(3) 0.3473(3) 0.0425(15) Uani 1 1 d . . . . .
H8A H 0.1623 0.2063 0.3800 0.051 Uiso 1 1 calc R U . . .
H8B H 0.2517 0.2193 0.3279 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0110(7) 0.1993(3) 0.2680(3) 0.0467(17) Uani 1 1 d . . . . .
H9A H 0.0449 0.2277 0.2440 0.056 Uiso 1 1 calc R U . . .
H9B H -0.0278 0.2149 0.3031 0.056 Uiso 1 1 calc R U . . .
C10 C -0.0907(7) 0.1693(3) 0.2215(4) 0.0501(18) Uani 1 1 d . . . . .
H10A H -0.1136 0.1375 0.2435 0.060 Uiso 1 1 calc R U . . .
H10B H -0.1713 0.1905 0.2078 0.060 Uiso 1 1 calc R U . . .
C11 C -0.1304(6) 0.1241(3) 0.1199(4) 0.0520(19) Uani 1 1 d . . . . .
H11A H -0.2105 0.1443 0.1008 0.062 Uiso 1 1 calc R U . . .
H11B H -0.1566 0.0936 0.1433 0.062 Uiso 1 1 calc R U . . .
C12 C -0.0656(7) 0.1064(3) 0.0664(4) 0.055(2) Uani 1 1 d . . . . .
H12A H -0.1302 0.0887 0.0312 0.066 Uiso 1 1 calc R U . . .
H12B H -0.0295 0.1366 0.0466 0.066 Uiso 1 1 calc R U . . .
K2 K 0.72085(12) 0.43042(5) 0.17192(7) 0.0330(3) Uani 1 1 d . . . . .
O7 O 0.8445(5) 0.47880(19) 0.0701(2) 0.0476(11) Uani 1 1 d . . . . .
O8 O 0.6095(4) 0.51668(17) 0.0950(2) 0.0419(10) Uani 1 1 d . . . . .
O9 O 0.5781(4) 0.51130(18) 0.2266(2) 0.0445(11) Uani 1 1 d . . . . .
O10 O 0.6944(5) 0.42945(17) 0.3086(2) 0.0430(11) Uani 1 1 d . . . . .
O11 O 0.9238(4) 0.38740(16) 0.2807(2) 0.0424(10) Uani 1 1 d . . . . .
O12 O 0.9704(4) 0.3955(2) 0.1523(2) 0.0518(12) Uani 1 1 d . . . . .
C13 C 0.7370(8) 0.4943(3) 0.0177(3) 0.0534(19) Uani 1 1 d . . . . .
H13A H 0.6784 0.4643 0.0031 0.064 Uiso 1 1 calc R U . . .
H13B H 0.7709 0.5069 -0.0206 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6628(7) 0.5363(3) 0.0424(3) 0.0481(17) Uani 1 1 d . . . . .
H14A H 0.7221 0.5659 0.0582 0.058 Uiso 1 1 calc R U . . .
H14B H 0.5911 0.5488 0.0063 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5457(7) 0.5567(3) 0.1245(4) 0.0460(16) Uani 1 1 d . . . . .
H15A H 0.4796 0.5745 0.0902 0.055 Uiso 1 1 calc R U . . .
H15B H 0.6111 0.5826 0.1462 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4807(7) 0.5325(3) 0.1740(4) 0.0507(18) Uani 1 1 d . . . . .
H16A H 0.4283 0.5590 0.1917 0.061 Uiso 1 1 calc R U . . .
H16B H 0.4203 0.5047 0.1529 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5217(8) 0.4897(3) 0.2782(4) 0.0544(19) Uani 1 1 d . . . . .
H17A H 0.4635 0.4602 0.2608 0.065 Uiso 1 1 calc R U . . .
H17B H 0.4687 0.5164 0.2950 0.065 Uiso 1 1 calc R U . . .
C18 C 0.6302(8) 0.4719(3) 0.3319(4) 0.0560(19) Uani 1 1 d . . . . .
H18A H 0.6934 0.5006 0.3459 0.067 Uiso 1 1 calc R U . . .
H18B H 0.5949 0.4610 0.3705 0.067 Uiso 1 1 calc R U . . .
C19 C 0.7975(7) 0.4087(3) 0.3591(3) 0.0504(17) Uani 1 1 d . . . . .
H19A H 0.7606 0.3953 0.3961 0.060 Uiso 1 1 calc R U . . .
H19B H 0.8620 0.4363 0.3765 0.060 Uiso 1 1 calc R U . . .
C20 C 0.8631(8) 0.3660(3) 0.3306(4) 0.0538(19) Uani 1 1 d . . . . .
H20C H 0.9303 0.3494 0.3656 0.065 Uiso 1 1 calc R U . . .
H20D H 0.7977 0.3394 0.3110 0.065 Uiso 1 1 calc R U . . .
C21 C 0.9930(7) 0.3493(3) 0.2526(4) 0.058(2) Uani 1 1 d . . . . .
H21A H 0.9307 0.3234 0.2281 0.069 Uiso 1 1 calc R U . . .
H21B H 1.0562 0.3311 0.2878 0.069 Uiso 1 1 calc R U . . .
C22 C 1.0642(6) 0.3754(3) 0.2069(4) 0.056(2) Uani 1 1 d . . . . .
H22A H 1.1191 0.4040 0.2302 0.068 Uiso 1 1 calc R U . . .
H22B H 1.1226 0.3503 0.1912 0.068 Uiso 1 1 calc R U . . .
C23 C 1.0312(7) 0.4254(3) 0.1080(4) 0.056(2) Uani 1 1 d . . . . .
H23A H 1.0990 0.4042 0.0932 0.067 Uiso 1 1 calc R U . . .
H23B H 1.0739 0.4567 0.1307 0.067 Uiso 1 1 calc R U . . .
C24 C 0.9277(8) 0.4404(3) 0.0508(4) 0.055(2) Uani 1 1 d . . . . .
H24A H 0.9682 0.4544 0.0154 0.066 Uiso 1 1 calc R U . . .
H24B H 0.8749 0.4095 0.0333 0.066 Uiso 1 1 calc R U . . .
K3 K 0.54393(16) 0.23341(7) 0.32525(9) 0.0553(4) Uani 1 1 d . . . . .
N1 N 0.3973(6) 0.2869(3) 0.4206(3) 0.0590(17) Uani 1 1 d . . . . .
H1C H 0.3364 0.2649 0.4310 0.071 Uiso 1 1 calc R U . A 1
H1D H 0.4550 0.2957 0.4586 0.071 Uiso 1 1 calc R U . A 1
C25A C 0.332(2) 0.3340(12) 0.3879(12) 0.042(5) Uani 0.49(3) 1 d . U P B 1
H25A H 0.2597 0.3237 0.3506 0.050 Uiso 0.49(3) 1 calc R U P B 1
H25B H 0.2930 0.3540 0.4198 0.050 Uiso 0.49(3) 1 calc R U P B 1
C26A C 0.4259(19) 0.3666(5) 0.3634(8) 0.037(5) Uani 0.49(3) 1 d . . P B 1
H26A H 0.4966 0.3775 0.4010 0.044 Uiso 0.49(3) 1 calc R U P B 1
H26B H 0.3809 0.3982 0.3427 0.044 Uiso 0.49(3) 1 calc R U P B 1
C25B C 0.376(3) 0.3427(15) 0.4061(15) 0.067(8) Uani 0.51(3) 1 d . U P B 2
H25C H 0.4505 0.3633 0.4316 0.080 Uiso 0.51(3) 1 calc R U P B 2
H25D H 0.2941 0.3546 0.4182 0.080 Uiso 0.51(3) 1 calc R U P B 2
C26B C 0.3668(18) 0.3494(9) 0.3317(10) 0.057(6) Uani 0.51(3) 1 d . . P B 2
H26C H 0.2971 0.3263 0.3073 0.069 Uiso 0.51(3) 1 calc R U P B 2
H26D H 0.3412 0.3857 0.3191 0.069 Uiso 0.51(3) 1 calc R U P B 2
N2 N 0.4859(6) 0.3381(3) 0.3134(3) 0.0593(17) Uani 1 1 d . . . . .
H2C H 0.5621 0.3548 0.3116 0.071 Uiso 1 1 calc R U . B 1
H2D H 0.4307 0.3426 0.2733 0.071 Uiso 1 1 calc R U . B 1
N3 N 0.5931(7) 0.0618(3) 0.0102(5) 0.080(2) Uani 1 1 d . . . . .
H3C H 0.5975 0.0870 0.0415 0.096 Uiso 1 1 d R U . . .
H3D H 0.5720 0.0764 -0.0307 0.096 Uiso 1 1 d R U . . .
C27 C 0.4941(8) 0.0251(3) 0.0170(4) 0.0524(18) Uani 1 1 d . . . . .
H27A H 0.4065 0.0403 -0.0014 0.063 Uiso 1 1 calc R U . . .
H27B H 0.4998 0.0183 0.0646 0.063 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
Sn1 Fe 2.571(12) . ?
Sn1 Sn4 2.9289(6) . ?
Sn1 Sn2 2.9466(6) . ?
Sn1 Sn6 2.9880(6) . ?
Sn1 Sn5 2.9921(6) . ?
Sn1 K4 3.6225(17) 1_455 ?
Sn1 Sn3 4.1103(6) . ?
Sn1 K3 4.1762(18) 4_565 ?
Sn2 Fe 2.636(12) . ?
Sn2 Sn7 2.9617(6) . ?
Sn2 Sn3 2.9799(5) . ?
Sn2 Sn6 2.9891(6) . ?
Sn2 K2 3.6867(13) . ?
Sn2 Sn4 4.2404(6) . ?
Sn3 Fe 2.565(12) . ?
Sn3 Sn4 2.9562(6) . ?
Sn3 Sn7 2.9627(6) . ?
Sn3 Sn8 2.9875(6) . ?
Sn3 K4 3.904(2) . ?
Sn3 K2 3.9150(14) . ?
Sn4 Fe 2.575(12) . ?
Sn4 Sn8 2.9402(6) . ?
Sn4 Sn5 2.9966(6) . ?
Sn4 K3 3.6512(17) 4_565 ?
Sn5 Fe 2.455(13) . ?
Sn5 Sn9 2.9598(6) . ?
Sn5 Sn6 3.1736(6) . ?
Sn5 Sn8 3.2187(5) . ?
Sn6 Fe 2.477(12) . ?
Sn6 Sn9 2.9673(5) . ?
Sn6 Sn7 3.2259(5) . ?
Sn6 K1 3.8482(13) . ?
Sn6 K4 3.8873(17) 1_455 ?
Sn6 K3 3.9760(18) . ?
Sn7 Fe 2.463(12) . ?
Sn7 Sn9 2.9420(6) . ?
Sn7 Sn8 3.2702(6) . ?
Sn7 K4 3.7558(17) . ?
Sn7 K3 3.9291(18) . ?
Sn7 K2 4.0236(14) . ?
Sn8 Fe 2.450(12) . ?
Sn8 Sn9 2.9499(6) . ?
Sn8 K4 3.8153(19) . ?
Sn9 Fe 2.811(12) . ?
Sn9 K1 3.6460(12) . ?
Sn9 K3 4.2242(19) . ?
K4 O6 3.218(5) 1_655 ?
K4 Sn1 3.6225(17) 1_655 ?
K4 Sn6 3.8873(17) 1_655 ?
K1 O5 2.813(4) . ?
K1 O2 2.823(4) . ?
K1 O3 2.890(4) . ?
K1 O1 2.897(5) . ?
K1 O6 2.907(4) . ?
K1 O4 2.942(4) . ?
K1 K3 4.730(2) . ?
O1 C1 1.412(8) . ?
O1 C12 1.429(8) . ?
O2 C3 1.426(7) . ?
O2 C2 1.429(7) . ?
O3 C4 1.431(7) . ?
O3 C5 1.431(8) . ?
O4 C6 1.439(8) . ?
O4 C7 1.440(7) . ?
O4 K3 3.035(5) . ?
O5 C9 1.424(8) . ?
O5 C8 1.425(8) . ?
O6 C10 1.424(8) . ?
O6 C11 1.429(8) . ?
O6 K4 3.218(5) 1_455 ?
C1 C2 1.494(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.502(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.491(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.490(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.484(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.488(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
K2 O8 2.831(4) . ?
K2 O12 2.860(4) . ?
K2 O10 2.904(4) . ?
K2 O9 2.925(5) . ?
K2 O11 2.951(5) . ?
K2 O7 2.972(5) . ?
O7 C24 1.427(9) . ?
O7 C13 1.438(9) . ?
O8 C14 1.418(8) . ?
O8 C15 1.432(8) . ?
O9 C16 1.426(8) . ?
O9 C17 1.438(8) . ?
O10 C18 1.420(9) . ?
O10 C19 1.430(8) . ?
O11 C21 1.414(8) . ?
O11 C20 1.433(9) . ?
O12 C22 1.423(9) . ?
O12 C23 1.445(9) . ?
C13 C14 1.483(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.482(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.477(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.482(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C21 C22 1.483(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.470(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
K3 N2 2.760(7) . ?
K3 N1 3.071(7) . ?
K3 C26B 3.528(18) . ?
K3 Sn4 3.6513(17) 4_666 ?
K3 Sn1 4.1762(18) 4_666 ?
N1 C25B 1.48(4) . ?
N1 C25A 1.48(3) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
C25A C26A 1.46(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A N2 1.511(14) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C25B C26B 1.53(4) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B N2 1.405(17) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N3 C27 1.429(10) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
C27 C27 1.488(14) 3_655 ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

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
Fe Sn1 Sn4 55.4(3) . . ?
Fe Sn1 Sn2 56.6(3) . . ?
Sn4 Sn1 Sn2 92.390(16) . . ?
Fe Sn1 Sn6 52.3(3) . . ?
Sn4 Sn1 Sn6 105.866(16) . . ?
Sn2 Sn1 Sn6 60.480(14) . . ?
Fe Sn1 Sn5 51.7(3) . . ?
Sn4 Sn1 Sn5 60.796(15) . . ?
Sn2 Sn1 Sn5 106.136(16) . . ?
Sn6 Sn1 Sn5 64.104(14) . . ?
Fe Sn1 K4 120.1(3) . 1_455 ?
Sn4 Sn1 K4 145.41(5) . 1_455 ?
Sn2 Sn1 K4 113.54(4) . 1_455 ?
Sn6 Sn1 K4 71.30(3) . 1_455 ?
Sn5 Sn1 K4 89.12(5) . 1_455 ?
Fe Sn1 Sn3 36.8(3) . . ?
Sn4 Sn1 Sn3 45.973(12) . . ?
Sn2 Sn1 Sn3 46.425(11) . . ?
Sn6 Sn1 Sn3 81.610(12) . . ?
Sn5 Sn1 Sn3 81.759(13) . . ?
K4 Sn1 Sn3 152.72(3) 1_455 . ?
Fe Sn1 K3 108.9(3) . 4_565 ?
Sn4 Sn1 K3 58.76(3) . 4_565 ?
Sn2 Sn1 K3 146.83(3) . 4_565 ?
Sn6 Sn1 K3 138.34(3) . 4_565 ?
Sn5 Sn1 K3 75.47(3) . 4_565 ?
K4 Sn1 K3 99.55(4) 1_455 4_565 ?
Sn3 Sn1 K3 102.89(3) . 4_565 ?
Fe Sn2 Sn1 54.5(3) . . ?
Fe Sn2 Sn7 51.8(3) . . ?
Sn1 Sn2 Sn7 105.034(17) . . ?
Fe Sn2 Sn3 53.9(3) . . ?
Sn1 Sn2 Sn3 87.819(16) . . ?
Sn7 Sn2 Sn3 59.818(13) . . ?
Fe Sn2 Sn6 51.8(3) . . ?
Sn1 Sn2 Sn6 60.445(14) . . ?
Sn7 Sn2 Sn6 65.652(13) . . ?
Sn3 Sn2 Sn6 104.379(16) . . ?
Fe Sn2 K2 115.3(3) . . ?
Sn1 Sn2 K2 156.49(3) . . ?
Sn7 Sn2 K2 73.58(2) . . ?
Sn3 Sn2 K2 71.02(2) . . ?
Sn6 Sn2 K2 133.65(3) . . ?
Fe Sn2 Sn4 35.1(3) . . ?
Sn1 Sn2 Sn4 43.639(11) . . ?
Sn7 Sn2 Sn4 79.863(13) . . ?
Sn3 Sn2 Sn4 44.188(11) . . ?
Sn6 Sn2 Sn4 79.490(13) . . ?
K2 Sn2 Sn4 114.65(2) . . ?
Fe Sn3 Sn4 55.1(3) . . ?
Fe Sn3 Sn7 52.3(3) . . ?
Sn4 Sn3 Sn7 105.954(16) . . ?
Fe Sn3 Sn2 56.2(3) . . ?
Sn4 Sn3 Sn2 91.176(16) . . ?
Sn7 Sn3 Sn2 59.785(13) . . ?
Fe Sn3 Sn8 51.7(3) . . ?
Sn4 Sn3 Sn8 59.292(15) . . ?
Sn7 Sn3 Sn8 66.677(14) . . ?
Sn2 Sn3 Sn8 106.351(15) . . ?
Fe Sn3 K4 102.3(3) . . ?
Sn4 Sn3 K4 122.12(4) . . ?
Sn7 Sn3 K4 64.62(3) . . ?
Sn2 Sn3 K4 121.10(3) . . ?
Sn8 Sn3 K4 65.67(4) . . ?
Fe Sn3 K2 110.3(3) . . ?
Sn4 Sn3 K2 152.57(2) . . ?
Sn7 Sn3 K2 70.05(2) . . ?
Sn2 Sn3 K2 62.94(2) . . ?
Sn8 Sn3 K2 133.70(2) . . ?
K4 Sn3 K2 81.68(4) . . ?
Fe Sn3 Sn1 36.9(3) . . ?
Sn4 Sn3 Sn1 45.428(11) . . ?
Sn7 Sn3 Sn1 81.285(12) . . ?
Sn2 Sn3 Sn1 45.756(11) . . ?
Sn8 Sn3 Sn1 81.066(13) . . ?
K4 Sn3 Sn1 139.21(3) . . ?
K2 Sn3 Sn1 108.06(2) . . ?
Fe Sn4 Sn1 55.2(3) . . ?
Fe Sn4 Sn8 52.2(3) . . ?
Sn1 Sn4 Sn8 106.123(17) . . ?
Fe Sn4 Sn3 54.7(3) . . ?
Sn1 Sn4 Sn3 88.599(16) . . ?
Sn8 Sn4 Sn3 60.884(15) . . ?
Fe Sn4 Sn5 51.6(3) . . ?
Sn1 Sn4 Sn5 60.646(14) . . ?
Sn8 Sn4 Sn5 65.655(14) . . ?
Sn3 Sn4 Sn5 105.058(17) . . ?
Fe Sn4 K3 126.0(3) . 4_565 ?
Sn1 Sn4 K3 77.94(3) . 4_565 ?
Sn8 Sn4 K3 140.33(3) . 4_565 ?
Sn3 Sn4 K3 157.35(3) . 4_565 ?
Sn5 Sn4 K3 84.26(3) . 4_565 ?
Fe Sn4 Sn2 36.0(3) . . ?
Sn1 Sn4 Sn2 43.971(11) . . ?
Sn8 Sn4 Sn2 81.217(14) . . ?
Sn3 Sn4 Sn2 44.636(11) . . ?
Sn5 Sn4 Sn2 79.975(13) . . ?
K3 Sn4 Sn2 119.85(3) 4_565 . ?
Fe Sn5 Sn9 61.7(3) . . ?
Fe Sn5 Sn1 55.3(3) . . ?
Sn9 Sn5 Sn1 108.718(17) . . ?
Fe Sn5 Sn4 55.3(3) . . ?
Sn9 Sn5 Sn4 107.659(16) . . ?
Sn1 Sn5 Sn4 58.559(14) . . ?
Fe Sn5 Sn6 50.3(3) . . ?
Sn9 Sn5 Sn6 57.742(13) . . ?
Sn1 Sn5 Sn6 57.885(13) . . ?
Sn4 Sn5 Sn6 99.810(16) . . ?
Fe Sn5 Sn8 48.9(3) . . ?
Sn9 Sn5 Sn8 56.851(13) . . ?
Sn1 Sn5 Sn8 98.036(15) . . ?
Sn4 Sn5 Sn8 56.329(13) . . ?
Sn6 Sn5 Sn8 91.104(14) . . ?
Fe Sn6 Sn9 61.4(3) . . ?
Fe Sn6 Sn1 55.2(3) . . ?
Sn9 Sn6 Sn1 108.627(16) . . ?
Fe Sn6 Sn2 56.7(3) . . ?
Sn9 Sn6 Sn2 108.236(15) . . ?
Sn1 Sn6 Sn2 59.075(14) . . ?
Fe Sn6 Sn5 49.6(3) . . ?
Sn9 Sn6 Sn5 57.511(13) . . ?
Sn1 Sn6 Sn5 58.012(14) . . ?
Sn2 Sn6 Sn5 100.724(15) . . ?
Fe Sn6 Sn7 49.0(3) . . ?
Sn9 Sn6 Sn7 56.538(12) . . ?
Sn1 Sn6 Sn7 97.892(14) . . ?
Sn2 Sn6 Sn7 56.765(12) . . ?
Sn5 Sn6 Sn7 90.615(14) . . ?
Fe Sn6 K1 117.9(3) . . ?
Sn9 Sn6 K1 63.13(2) . . ?
Sn1 Sn6 K1 125.75(2) . . ?
Sn2 Sn6 K1 170.63(2) . . ?
Sn5 Sn6 K1 78.02(2) . . ?
Sn7 Sn6 K1 113.87(2) . . ?
Fe Sn6 K4 114.0(3) . 1_455 ?
Sn9 Sn6 K4 130.72(5) . 1_455 ?
Sn1 Sn6 K4 61.97(3) . 1_455 ?
Sn2 Sn6 K4 105.70(4) . 1_455 ?
Sn5 Sn6 K4 81.98(4) . 1_455 ?
Sn7 Sn6 K4 159.48(3) . 1_455 ?
K1 Sn6 K4 83.41(4) . 1_455 ?
Fe Sn6 K3 112.8(3) . . ?
Sn9 Sn6 K3 73.33(3) . . ?
Sn1 Sn6 K3 159.01(3) . . ?
Sn2 Sn6 K3 100.14(3) . . ?
Sn5 Sn6 K3 130.42(3) . . ?
Sn7 Sn6 K3 65.16(3) . . ?
K1 Sn6 K3 74.37(3) . . ?
K4 Sn6 K3 133.24(4) 1_455 . ?
Fe Sn7 Sn9 61.9(3) . . ?
Fe Sn7 Sn2 57.3(3) . . ?
Sn9 Sn7 Sn2 109.662(16) . . ?
Fe Sn7 Sn3 55.5(3) . . ?
Sn9 Sn7 Sn3 108.295(17) . . ?
Sn2 Sn7 Sn3 60.397(14) . . ?
Fe Sn7 Sn6 49.4(3) . . ?
Sn9 Sn7 Sn6 57.291(12) . . ?
Sn2 Sn7 Sn6 57.583(12) . . ?
Sn3 Sn7 Sn6 99.195(15) . . ?
Fe Sn7 Sn8 48.1(3) . . ?
Sn9 Sn7 Sn8 56.401(13) . . ?
Sn2 Sn7 Sn8 99.965(16) . . ?
Sn3 Sn7 Sn8 57.025(13) . . ?
Sn6 Sn7 Sn8 89.251(14) . . ?
Fe Sn7 K4 108.7(3) . . ?
Sn9 Sn7 K4 103.06(5) . . ?
Sn2 Sn7 K4 126.60(4) . . ?
Sn3 Sn7 K4 69.92(3) . . ?
Sn6 Sn7 K4 154.47(4) . . ?
Sn8 Sn7 K4 65.35(4) . . ?
Fe Sn7 K3 114.6(3) . . ?
Sn9 Sn7 K3 74.32(3) . . ?
Sn2 Sn7 K3 101.69(3) . . ?
Sn3 Sn7 K3 161.97(3) . . ?
Sn6 Sn7 K3 66.68(3) . . ?
Sn8 Sn7 K3 130.37(3) . . ?
K4 Sn7 K3 127.56(4) . . ?
Fe Sn7 K2 109.5(3) . . ?
Sn9 Sn7 K2 170.91(2) . . ?
Sn2 Sn7 K2 61.51(2) . . ?
Sn3 Sn7 K2 66.15(2) . . ?
Sn6 Sn7 K2 115.42(2) . . ?
Sn8 Sn7 K2 120.94(2) . . ?
K4 Sn7 K2 82.11(5) . . ?
K3 Sn7 K2 108.65(3) . . ?
Fe Sn8 Sn4 56.2(3) . . ?
Fe Sn8 Sn9 61.9(3) . . ?
Sn4 Sn8 Sn9 109.444(16) . . ?
Fe Sn8 Sn3 55.2(3) . . ?
Sn4 Sn8 Sn3 59.824(15) . . ?
Sn9 Sn8 Sn3 107.425(17) . . ?
Fe Sn8 Sn5 49.0(3) . . ?
Sn4 Sn8 Sn5 58.016(14) . . ?
Sn9 Sn8 Sn5 57.147(13) . . ?
Sn3 Sn8 Sn5 99.083(15) . . ?
Fe Sn8 Sn7 48.4(3) . . ?
Sn4 Sn8 Sn7 98.953(16) . . ?
Sn9 Sn8 Sn7 56.172(13) . . ?
Sn3 Sn8 Sn7 56.297(13) . . ?
Sn5 Sn8 Sn7 89.030(14) . . ?
Fe Sn8 K4 107.2(3) . . ?
Sn4 Sn8 K4 125.59(4) . . ?
Sn9 Sn8 K4 101.52(3) . . ?
Sn3 Sn8 K4 68.81(4) . . ?
Sn5 Sn8 K4 152.37(4) . . ?
Sn7 Sn8 K4 63.47(4) . . ?
Fe Sn9 Sn7 50.6(3) . . ?
Fe Sn9 Sn8 50.3(2) . . ?
Sn7 Sn9 Sn8 67.426(14) . . ?
Fe Sn9 Sn5 50.3(3) . . ?
Sn7 Sn9 Sn5 100.863(16) . . ?
Sn8 Sn9 Sn5 66.002(14) . . ?
Fe Sn9 Sn6 50.7(2) . . ?
Sn7 Sn9 Sn6 66.170(14) . . ?
Sn8 Sn9 Sn6 100.926(16) . . ?
Sn5 Sn9 Sn6 64.747(14) . . ?
Fe Sn9 K1 115.0(2) . . ?
Sn7 Sn9 K1 128.35(2) . . ?
Sn8 Sn9 K1 149.25(3) . . ?
Sn5 Sn9 K1 84.04(2) . . ?
Sn6 Sn9 K1 70.31(2) . . ?
Fe Sn9 K3 99.3(3) . . ?
Sn7 Sn9 K3 63.58(3) . . ?
Sn8 Sn9 K3 130.65(3) . . ?
Sn5 Sn9 K3 128.71(3) . . ?
Sn6 Sn9 K3 64.38(3) . . ?
K1 Sn9 K3 73.47(3) . . ?
Sn8 Fe Sn5 82.0(4) . . ?
Sn8 Fe Sn7 83.5(4) . . ?
Sn5 Fe Sn7 135.4(5) . . ?
Sn8 Fe Sn6 135.7(5) . . ?
Sn5 Fe Sn6 80.1(4) . . ?
Sn7 Fe Sn6 81.5(4) . . ?
Sn8 Fe Sn3 73.1(3) . . ?
Sn5 Fe Sn3 140.5(5) . . ?
Sn7 Fe Sn3 72.2(3) . . ?
Sn6 Fe Sn3 138.5(5) . . ?
Sn8 Fe Sn1 138.2(5) . . ?
Sn5 Fe Sn1 73.0(3) . . ?
Sn7 Fe Sn1 137.3(5) . . ?
Sn6 Fe Sn1 72.6(3) . . ?
Sn3 Fe Sn1 106.3(4) . . ?
Sn8 Fe Sn4 71.6(3) . . ?
Sn5 Fe Sn4 73.1(3) . . ?
Sn7 Fe Sn4 139.4(5) . . ?
Sn6 Fe Sn4 138.3(5) . . ?
Sn3 Fe Sn4 70.2(3) . . ?
Sn1 Fe Sn4 69.4(3) . . ?
Sn8 Fe Sn2 139.8(5) . . ?
Sn5 Fe Sn2 137.7(5) . . ?
Sn7 Fe Sn2 70.9(3) . . ?
Sn6 Fe Sn2 71.5(3) . . ?
Sn3 Fe Sn2 69.9(3) . . ?
Sn1 Fe Sn2 68.9(3) . . ?
Sn4 Fe Sn2 108.9(4) . . ?
Sn8 Fe Sn9 67.8(3) . . ?
Sn5 Fe Sn9 68.0(3) . . ?
Sn7 Fe Sn9 67.4(3) . . ?
Sn6 Fe Sn9 67.9(3) . . ?
Sn3 Fe Sn9 125.7(4) . . ?
Sn1 Fe Sn9 127.9(5) . . ?
Sn4 Fe Sn9 126.4(5) . . ?
Sn2 Fe Sn9 124.7(5) . . ?
O6 K4 Sn1 115.80(9) 1_655 1_655 ?
O6 K4 Sn7 87.10(8) 1_655 . ?
Sn1 K4 Sn7 156.60(8) 1_655 . ?
O6 K4 Sn8 84.93(9) 1_655 . ?
Sn1 K4 Sn8 131.17(6) 1_655 . ?
Sn7 K4 Sn8 51.17(2) . . ?
O6 K4 Sn6 78.39(9) 1_655 1_655 ?
Sn1 K4 Sn6 46.73(2) 1_655 1_655 ?
Sn7 K4 Sn6 143.44(6) . 1_655 ?
Sn8 K4 Sn6 155.89(8) . 1_655 ?
O6 K4 Sn3 124.53(9) 1_655 . ?
Sn1 K4 Sn3 116.02(6) 1_655 . ?
Sn7 K4 Sn3 45.46(2) . . ?
Sn8 K4 Sn3 45.52(2) . . ?
Sn6 K4 Sn3 156.37(8) 1_655 . ?
O5 K1 O2 149.49(13) . . ?
O5 K1 O3 108.73(13) . . ?
O2 K1 O3 58.93(12) . . ?
O5 K1 O1 112.60(13) . . ?
O2 K1 O1 58.01(12) . . ?
O3 K1 O1 112.26(13) . . ?
O5 K1 O6 60.06(13) . . ?
O2 K1 O6 116.22(13) . . ?
O3 K1 O6 151.95(13) . . ?
O1 K1 O6 58.44(13) . . ?
O5 K1 O4 59.31(12) . . ?
O2 K1 O4 116.80(12) . . ?
O3 K1 O4 57.88(12) . . ?
O1 K1 O4 157.46(13) . . ?
O6 K1 O4 119.30(13) . . ?
O5 K1 Sn9 125.49(10) . . ?
O2 K1 Sn9 83.27(9) . . ?
O3 K1 Sn9 85.31(9) . . ?
O1 K1 Sn9 109.14(9) . . ?
O6 K1 Sn9 122.50(10) . . ?
O4 K1 Sn9 90.96(9) . . ?
O5 K1 Sn6 86.27(9) . . ?
O2 K1 Sn6 124.12(9) . . ?
O3 K1 Sn6 123.85(9) . . ?
O1 K1 Sn6 110.23(9) . . ?
O6 K1 Sn6 82.75(9) . . ?
O4 K1 Sn6 90.87(9) . . ?
Sn9 K1 Sn6 46.553(17) . . ?
O5 K1 K3 72.28(9) . . ?
O2 K1 K3 125.57(9) . . ?
O3 K1 K3 78.88(9) . . ?
O1 K1 K3 163.98(10) . . ?
O6 K1 K3 116.94(10) . . ?
O4 K1 K3 38.37(9) . . ?
Sn9 K1 K3 58.88(3) . . ?
Sn6 K1 K3 54.05(3) . . ?
C1 O1 C12 113.3(5) . . ?
C1 O1 K1 105.7(3) . . ?
C12 O1 K1 112.1(4) . . ?
C3 O2 C2 112.2(5) . . ?
C3 O2 K1 118.2(3) . . ?
C2 O2 K1 119.9(3) . . ?
C4 O3 C5 111.8(5) . . ?
C4 O3 K1 112.4(3) . . ?
C5 O3 K1 111.4(3) . . ?
C6 O4 C7 111.3(5) . . ?
C6 O4 K1 116.8(3) . . ?
C7 O4 K1 113.7(3) . . ?
C6 O4 K3 107.9(4) . . ?
C7 O4 K3 100.6(3) . . ?
K1 O4 K3 104.64(13) . . ?
C9 O5 C8 110.8(5) . . ?
C9 O5 K1 111.4(3) . . ?
C8 O5 K1 113.4(3) . . ?
C10 O6 C11 111.9(5) . . ?
C10 O6 K1 112.9(4) . . ?
C11 O6 K1 116.3(4) . . ?
C10 O6 K4 97.3(4) . 1_455 ?
C11 O6 K4 102.2(4) . 1_455 ?
K1 O6 K4 114.24(13) . 1_455 ?
O1 C1 C2 107.5(5) . . ?
O1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
O2 C2 C1 106.7(5) . . ?
O2 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O2 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O2 C3 C4 107.7(5) . . ?
O2 C3 H3A 110.2 . . ?
C4 C3 H3A 110.2 . . ?
O2 C3 H3B 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
O3 C4 C3 108.5(5) . . ?
O3 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
O3 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O3 C5 C6 108.0(5) . . ?
O3 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
O3 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
O4 C6 C5 108.7(5) . . ?
O4 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
O4 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O4 C7 C8 109.1(5) . . ?
O4 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O5 C8 C7 109.0(5) . . ?
O5 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O5 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O5 C9 C10 108.9(6) . . ?
O5 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O5 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O6 C10 C9 108.8(5) . . ?
O6 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
O6 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O6 C11 C12 108.9(5) . . ?
O6 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
O6 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
O1 C12 C11 108.2(6) . . ?
O1 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O1 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O8 K2 O12 116.14(15) . . ?
O8 K2 O10 116.22(13) . . ?
O12 K2 O10 114.60(14) . . ?
O8 K2 O9 58.59(13) . . ?
O12 K2 O9 146.28(15) . . ?
O10 K2 O9 57.68(13) . . ?
O8 K2 O11 149.60(14) . . ?
O12 K2 O11 57.85(14) . . ?
O10 K2 O11 57.01(13) . . ?
O9 K2 O11 108.16(13) . . ?
O8 K2 O7 57.29(13) . . ?
O12 K2 O7 58.96(15) . . ?
O10 K2 O7 147.42(13) . . ?
O9 K2 O7 108.11(14) . . ?
O11 K2 O7 110.51(13) . . ?
O8 K2 Sn2 88.56(10) . . ?
O12 K2 Sn2 125.29(11) . . ?
O10 K2 Sn2 91.99(10) . . ?
O9 K2 Sn2 88.43(10) . . ?
O11 K2 Sn2 119.89(9) . . ?
O7 K2 Sn2 118.24(10) . . ?
O8 K2 Sn3 91.49(10) . . ?
O12 K2 Sn3 83.24(10) . . ?
O10 K2 Sn3 130.49(10) . . ?
O9 K2 Sn3 128.07(10) . . ?
O11 K2 Sn3 115.53(9) . . ?
O7 K2 Sn3 81.92(9) . . ?
Sn2 K2 Sn3 46.038(17) . . ?
O8 K2 Sn7 129.02(10) . . ?
O12 K2 Sn7 86.41(11) . . ?
O10 K2 Sn7 89.49(9) . . ?
O9 K2 Sn7 123.90(10) . . ?
O11 K2 Sn7 81.37(9) . . ?
O7 K2 Sn7 119.99(10) . . ?
Sn2 K2 Sn7 44.914(17) . . ?
Sn3 K2 Sn7 43.799(16) . . ?
C24 O7 C13 113.7(6) . . ?
C24 O7 K2 106.9(4) . . ?
C13 O7 K2 105.4(4) . . ?
C14 O8 C15 111.5(5) . . ?
C14 O8 K2 122.1(4) . . ?
C15 O8 K2 119.7(4) . . ?
C16 O9 C17 112.2(5) . . ?
C16 O9 K2 108.3(4) . . ?
C17 O9 K2 109.7(4) . . ?
C18 O10 C19 111.9(5) . . ?
C18 O10 K2 118.4(4) . . ?
C19 O10 K2 120.2(4) . . ?
C21 O11 C20 112.0(6) . . ?
C21 O11 K2 106.9(4) . . ?
C20 O11 K2 109.9(4) . . ?
C22 O12 C23 112.3(5) . . ?
C22 O12 K2 119.4(4) . . ?
C23 O12 K2 117.4(4) . . ?
O7 C13 C14 108.6(6) . . ?
O7 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O7 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
O8 C14 C13 109.0(6) . . ?
O8 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
O8 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O8 C15 C16 108.5(5) . . ?
O8 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
O8 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
O9 C16 C15 109.4(6) . . ?
O9 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
O9 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
O9 C17 C18 108.2(6) . . ?
O9 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
O9 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O10 C18 C17 108.8(6) . . ?
O10 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
O10 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O10 C19 C20 108.8(6) . . ?
O10 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
O10 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O11 C20 C19 108.5(5) . . ?
O11 C20 H20C 110.0 . . ?
C19 C20 H20C 110.0 . . ?
O11 C20 H20D 110.0 . . ?
C19 C20 H20D 110.0 . . ?
H20C C20 H20D 108.4 . . ?
O11 C21 C22 108.6(6) . . ?
O11 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
O11 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
O12 C22 C21 108.6(5) . . ?
O12 C22 H22A 110.0 . . ?
C21 C22 H22A 110.0 . . ?
O12 C22 H22B 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
O12 C23 C24 107.9(5) . . ?
O12 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
O12 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
O7 C24 C23 109.9(6) . . ?
O7 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
O7 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
N2 K3 O4 134.54(17) . . ?
N2 K3 N1 59.36(18) . . ?
O4 K3 N1 88.65(15) . . ?
N2 K3 C26B 21.7(3) . . ?
O4 K3 C26B 113.7(3) . . ?
N1 K3 C26B 42.2(3) . . ?
N2 K3 Sn4 108.29(15) . 4_666 ?
O4 K3 Sn4 108.44(9) . 4_666 ?
N1 K3 Sn4 99.91(14) . 4_666 ?
C26B K3 Sn4 119.2(4) . 4_666 ?
N2 K3 Sn7 72.40(13) . . ?
O4 K3 Sn7 121.05(9) . . ?
N1 K3 Sn7 130.42(13) . . ?
C26B K3 Sn7 88.2(3) . . ?
Sn4 K3 Sn7 105.54(4) 4_666 . ?
N2 K3 Sn6 71.07(15) . . ?
O4 K3 Sn6 87.12(9) . . ?
N1 K3 Sn6 101.97(14) . . ?
C26B K3 Sn6 70.3(4) . . ?
Sn4 K3 Sn6 153.39(5) 4_666 . ?
Sn7 K3 Sn6 48.16(2) . . ?
N2 K3 Sn1 112.03(15) . 4_666 ?
O4 K3 Sn1 79.02(9) . 4_666 ?
N1 K3 Sn1 67.94(13) . 4_666 ?
C26B K3 Sn1 106.0(3) . 4_666 ?
Sn4 K3 Sn1 43.30(2) 4_666 4_666 ?
Sn7 K3 Sn1 148.83(4) . 4_666 ?
Sn6 K3 Sn1 162.85(5) . 4_666 ?
N2 K3 Sn9 105.68(15) . . ?
O4 K3 Sn9 79.33(9) . . ?
N1 K3 Sn9 142.20(14) . . ?
C26B K3 Sn9 111.5(4) . . ?
Sn4 K3 Sn9 117.89(5) 4_666 . ?
Sn7 K3 Sn9 42.11(2) . . ?
Sn6 K3 Sn9 42.29(2) . . ?
Sn1 K3 Sn9 141.73(5) 4_666 . ?
N2 K3 K1 116.40(15) . . ?
O4 K3 K1 36.99(8) . . ?
N1 K3 K1 104.60(13) . . ?
C26B K3 K1 104.0(4) . . ?
Sn4 K3 K1 135.23(5) 4_666 . ?
Sn7 K3 K1 86.06(4) . . ?
Sn6 K3 K1 51.58(3) . . ?
Sn1 K3 K1 115.89(4) 4_666 . ?
Sn9 K3 K1 47.64(2) . . ?
C25B N1 K3 112.2(13) . . ?
C25A N1 K3 108.5(10) . . ?
C25A N1 H1C 110.0 . . ?
K3 N1 H1C 110.0 . . ?
C25A N1 H1D 110.0 . . ?
K3 N1 H1D 110.0 . . ?
H1C N1 H1D 108.4 . . ?
C26A C25A N1 110.5(16) . . ?
C26A C25A H25A 109.5 . . ?
N1 C25A H25A 109.5 . . ?
C26A C25A H25B 109.5 . . ?
N1 C25A H25B 109.5 . . ?
H25A C25A H25B 108.1 . . ?
C25A C26A N2 111.5(15) . . ?
C25A C26A H26A 109.3 . . ?
N2 C26A H26A 109.3 . . ?
C25A C26A H26B 109.3 . . ?
N2 C26A H26B 109.3 . . ?
H26A C26A H26B 108.0 . . ?
N1 C25B C26B 107(2) . . ?
N1 C25B H25C 110.4 . . ?
C26B C25B H25C 110.4 . . ?
N1 C25B H25D 110.4 . . ?
C26B C25B H25D 110.4 . . ?
H25C C25B H25D 108.6 . . ?
N2 C26B C25B 112.4(18) . . ?
N2 C26B K3 46.7(7) . . ?
C25B C26B K3 91.3(15) . . ?
N2 C26B H26C 109.1 . . ?
C25B C26B H26C 109.1 . . ?
K3 C26B H26C 78.6 . . ?
N2 C26B H26D 109.1 . . ?
C25B C26B H26D 109.1 . . ?
K3 C26B H26D 154.3 . . ?
H26C C26B H26D 107.9 . . ?
C26B N2 K3 111.6(9) . . ?
C26A N2 K3 121.9(6) . . ?
C26A N2 H2C 106.9 . . ?
K3 N2 H2C 106.9 . . ?
C26A N2 H2D 106.9 . . ?
K3 N2 H2D 106.9 . . ?
H2C N2 H2D 106.7 . . ?
C27 N3 H3C 109.2 . . ?
C27 N3 H3D 109.3 . . ?
H3C N3 H3D 109.5 . . ?
N3 C27 C27 113.1(8) . 3_655 ?
N3 C27 H27A 109.0 . . ?
C27 C27 H27A 109.0 3_655 . ?
N3 C27 H27B 109.0 . . ?
C27 C27 H27B 109.0 3_655 . ?
H27A C27 H27B 107.8 . . ?

_refine_diff_density_max         1.663
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.191

####################################################################### 
# 
# 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_CF-808_Pd-Pb
_database_code_depnum_ccdc_archive 'CCDC 2300169'
loop_
_audit_author_name
_audit_author_address
'Wilhelm Klein'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C8 H32 Li2 N8), Pb9 Pd0.46'
_chemical_formula_sum            'C16 H64 Li4 N16 Pb9 Pd0.46'
_chemical_formula_weight         2422.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.2941(6)
_cell_length_b                   17.4447(8)
_cell_length_c                   19.0306(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4745.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23348
_cell_measurement_theta_min      1.67
_cell_measurement_theta_max      34.75

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    3.390
_exptl_crystal_F_000             4173
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    32.002
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            28704
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.569
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4668
_reflns_number_gt                3367
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'DIAMOND 3.2k'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+58.2974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4668
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Li1 Li 0.6090(13) 0.1857(10) 0.6202(11) 0.021(4) Uani 1 1 d . . . . .
Li2 Li 0.1687(13) 0.0116(11) 0.6023(11) 0.021(4) Uani 1 1 d . . . . .
Pb1 Pb 0.5000 0.00670(4) 0.2500 0.0455(2) Uani 1 2 d S T P . .
Pb2 Pb 0.48407(3) 0.11102(3) 0.11808(3) 0.02936(13) Uani 1 1 d . . . . .
Pb3 Pb 0.35634(3) 0.24254(3) 0.17886(3) 0.02995(13) Uani 1 1 d . . . . .
Pb4 Pb 0.32926(4) 0.11234(3) 0.29078(4) 0.04430(18) Uani 1 1 d . . . . .
Pb5 Pb 0.42733(4) 0.27220(3) 0.33170(3) 0.03593(15) Uani 1 1 d . . . . .
Pd Pd 0.5000 0.16380(13) 0.2500 0.0118(9) Uani 0.460(5) 2 d S T P . .
N1 N 0.4921(6) 0.1271(5) 0.5849(6) 0.025(2) Uani 1 1 d . . . . .
H1C H 0.5103 0.0994 0.5467 0.031 Uiso 1 1 calc R U . . .
H1D H 0.4767 0.0927 0.6189 0.031 Uiso 1 1 calc R U . . .
C1 C 0.4049(8) 0.1676(6) 0.5652(7) 0.022(3) Uani 1 1 d . . . . .
H1A H 0.4175 0.1994 0.5231 0.026 Uiso 1 1 calc R U . . .
H1B H 0.3874 0.2027 0.6039 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3223(8) 0.1156(7) 0.5495(7) 0.026(3) Uani 1 1 d . . . . .
H2A H 0.2693 0.1472 0.5328 0.031 Uiso 1 1 calc R U . . .
H2B H 0.3397 0.0800 0.5112 0.031 Uiso 1 1 calc R U . . .
N2 N 0.2915(7) 0.0701(5) 0.6115(6) 0.028(2) Uani 1 1 d . . . . .
H2C H 0.2864 0.1026 0.6488 0.033 Uiso 1 1 calc R U . . .
H2D H 0.3373 0.0358 0.6220 0.033 Uiso 1 1 calc R U . . .
N3 N 0.6294(7) 0.2783(6) 0.5568(6) 0.030(3) Uani 1 1 d . . . . .
H3C H 0.6871 0.2981 0.5657 0.036 Uiso 1 1 calc R U . . .
H3D H 0.6287 0.2623 0.5113 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5596(8) 0.3393(6) 0.5654(7) 0.025(3) Uani 1 1 d . . . . .
H3A H 0.5515 0.3491 0.6162 0.030 Uiso 1 1 calc R U . . .
H3B H 0.4990 0.3203 0.5471 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5814(9) 0.4141(6) 0.5298(7) 0.026(3) Uani 1 1 d . . . . .
H4A H 0.5344 0.4523 0.5452 0.031 Uiso 1 1 calc R U . . .
H4B H 0.6431 0.4319 0.5469 0.031 Uiso 1 1 calc R U . . .
N4 N 0.5835(6) 0.4139(5) 0.4530(5) 0.020(2) Uani 1 1 d . . . . .
H4C H 0.5238 0.4222 0.4381 0.024 Uiso 1 1 calc R U . . .
H4D H 0.5991 0.3655 0.4394 0.024 Uiso 1 1 calc R U . . .
N5 N 0.7126(6) 0.1011(5) 0.6109(5) 0.023(2) Uani 1 1 d . . . . .
H5C H 0.7670 0.1197 0.6289 0.027 Uiso 1 1 calc R U . . .
H5D H 0.6955 0.0599 0.6374 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7301(9) 0.0747(6) 0.5376(7) 0.028(3) Uani 1 1 d . . . . .
H5A H 0.6695 0.0699 0.5127 0.034 Uiso 1 1 calc R U . . .
H5B H 0.7596 0.0234 0.5388 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7922(10) 0.1290(7) 0.4978(7) 0.032(3) Uani 1 1 d . . . . .
H6A H 0.7632 0.1805 0.4965 0.038 Uiso 1 1 calc R U . . .
H6B H 0.8533 0.1334 0.5220 0.038 Uiso 1 1 calc R U . . .
N6 N 0.8070(7) 0.1013(5) 0.4253(5) 0.025(2) Uani 1 1 d . . . . .
H6C H 0.8560 0.1286 0.4080 0.030 Uiso 1 1 calc R U . . .
H6D H 0.7558 0.1162 0.4005 0.030 Uiso 1 1 calc R U . . .
N7 N 0.6012(7) 0.2095(6) 0.7279(6) 0.028(3) Uani 1 1 d . . . . .
H7C H 0.5763 0.1669 0.7482 0.034 Uiso 1 1 calc R U . . .
H7D H 0.6614 0.2124 0.7432 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5525(7) 0.2748(6) 0.7601(6) 0.016(2) Uani 1 1 d . . . . .
H7A H 0.5818 0.3232 0.7441 0.020 Uiso 1 1 calc R U . . .
H7B H 0.5588 0.2720 0.8118 0.020 Uiso 1 1 calc R U . . .
N8 N 0.1196(7) 0.0117(6) 0.7055(6) 0.032(3) Uani 1 1 d . . . . .
H8C H 0.1469 -0.0277 0.7292 0.038 Uiso 1 1 calc R U . . .
H8D H 0.1376 0.0561 0.7267 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0169(8) 0.0042(7) 0.7115(6) 0.020(3) Uani 1 1 d . . . . .
H8A H -0.0030 -0.0441 0.6886 0.024 Uiso 1 1 calc R U . . .
H8B H -0.0131 0.0472 0.6861 0.024 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
Li1 N3 2.04(2) . ?
Li1 N1 2.07(2) . ?
Li1 N7 2.10(2) . ?
Li1 N5 2.10(2) . ?
Li2 N2 2.04(2) . ?
Li2 N6 2.07(2) 5_656 ?
Li2 N4 2.07(2) 4_456 ?
Li2 N8 2.09(2) . ?
Pb1 Pd 2.741(2) . ?
Pb1 Pb2 3.1091(7) . ?
Pb1 Pb2 3.1091(7) 3_655 ?
Pb1 Pb4 3.1552(7) . ?
Pb1 Pb4 3.1552(7) 3_655 ?
Pb1 Pb3 4.7934(8) . ?
Pb1 Pb3 4.7934(8) 3_655 ?
Pb2 Pd 2.6837(9) . ?
Pb2 Pb3 3.1521(7) . ?
Pb2 Pb4 3.1825(7) 3_655 ?
Pb2 Pb5 3.2284(7) 3_655 ?
Pb2 Pb4 3.9623(9) . ?
Pb3 Pd 2.8172(12) . ?
Pb3 Pb5 3.1237(8) . ?
Pb3 Pb4 3.1378(7) . ?
Pb3 Pb5 3.1416(7) 3_655 ?
Pb4 Pd 2.7138(9) . ?
Pb4 Pb2 3.1825(7) 3_655 ?
Pb4 Pb5 3.2169(8) . ?
Pb5 Pd 2.6594(17) . ?
Pb5 Pb3 3.1415(7) 3_655 ?
Pb5 Pb2 3.2283(7) 3_655 ?
Pb5 Pb5 3.7398(12) 3_655 ?
Pd Pb5 2.6594(17) 3_655 ?
Pd Pb2 2.6837(9) 3_655 ?
Pd Pb4 2.7139(9) 3_655 ?
Pd Pb3 2.8172(12) 3_655 ?
N1 C1 1.482(14) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
C1 C2 1.519(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.489(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N3 C3 1.468(14) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
C3 C4 1.502(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N4 1.463(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N4 Li2 2.07(2) 4_556 ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N5 C5 1.491(16) . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
C5 C6 1.504(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N6 1.476(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N6 Li2 2.07(2) 5_656 ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
N7 C7 1.467(14) . ?
N7 H7C 0.9100 . ?
N7 H7D 0.9100 . ?
C7 C7 1.55(2) 3_656 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C8 1.478(15) . ?
N8 H8C 0.9100 . ?
N8 H8D 0.9100 . ?
C8 C8 1.54(2) 3_556 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

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
N3 Li1 N1 108.4(10) . . ?
N3 Li1 N7 115.5(10) . . ?
N1 Li1 N7 111.8(10) . . ?
N3 Li1 N5 114.1(10) . . ?
N1 Li1 N5 101.2(9) . . ?
N7 Li1 N5 105.0(9) . . ?
N2 Li2 N6 110.7(9) . 5_656 ?
N2 Li2 N4 103.7(9) . 4_456 ?
N6 Li2 N4 124.6(10) 5_656 4_456 ?
N2 Li2 N8 102.0(10) . . ?
N6 Li2 N8 107.2(10) 5_656 . ?
N4 Li2 N8 106.3(9) 4_456 . ?
Pd Pb1 Pb2 54.173(14) . . ?
Pd Pb1 Pb2 54.172(14) . 3_655 ?
Pb2 Pb1 Pb2 108.35(3) . 3_655 ?
Pd Pb1 Pb4 54.262(14) . . ?
Pb2 Pb1 Pb4 78.469(19) . . ?
Pb2 Pb1 Pb4 61.062(17) 3_655 . ?
Pd Pb1 Pb4 54.263(14) . 3_655 ?
Pb2 Pb1 Pb4 61.062(17) . 3_655 ?
Pb2 Pb1 Pb4 78.469(19) 3_655 3_655 ?
Pb4 Pb1 Pb4 108.53(3) . 3_655 ?
Pd Pb1 Pb3 30.871(7) . . ?
Pb2 Pb1 Pb3 40.374(14) . . ?
Pb2 Pb1 Pb3 75.937(17) 3_655 . ?
Pb4 Pb1 Pb3 40.250(14) . . ?
Pb4 Pb1 Pb3 76.148(17) 3_655 . ?
Pd Pb1 Pb3 30.871(7) . 3_655 ?
Pb2 Pb1 Pb3 75.937(17) . 3_655 ?
Pb2 Pb1 Pb3 40.373(14) 3_655 3_655 ?
Pb4 Pb1 Pb3 76.146(17) . 3_655 ?
Pb4 Pb1 Pb3 40.252(14) 3_655 3_655 ?
Pb3 Pb1 Pb3 61.742(15) . 3_655 ?
Pd Pb2 Pb1 55.89(5) . . ?
Pd Pb2 Pb3 57.05(3) . . ?
Pb1 Pb2 Pb3 99.912(19) . . ?
Pd Pb2 Pb4 54.310(18) . 3_655 ?
Pb1 Pb2 Pb4 60.184(16) . 3_655 ?
Pb3 Pb2 Pb4 106.28(2) . 3_655 ?
Pd Pb2 Pb5 52.48(4) . 3_655 ?
Pb1 Pb2 Pb5 104.01(2) . 3_655 ?
Pb3 Pb2 Pb5 58.979(16) . 3_655 ?
Pb4 Pb2 Pb5 60.231(16) 3_655 3_655 ?
Pd Pb2 Pb4 43.07(2) . . ?
Pb1 Pb2 Pb4 51.281(13) . . ?
Pb3 Pb2 Pb4 50.793(15) . . ?
Pb4 Pb2 Pb4 90.927(18) 3_655 . ?
Pb5 Pb2 Pb4 88.193(18) 3_655 . ?
Pd Pb3 Pb5 52.88(3) . . ?
Pd Pb3 Pb4 53.90(3) . . ?
Pb5 Pb3 Pb4 61.828(18) . . ?
Pd Pb3 Pb5 52.67(3) . 3_655 ?
Pb5 Pb3 Pb5 73.30(2) . 3_655 ?
Pb4 Pb3 Pb5 106.504(19) . 3_655 ?
Pd Pb3 Pb2 53.07(3) . . ?
Pb5 Pb3 Pb2 105.908(18) . . ?
Pb4 Pb3 Pb2 78.093(19) . . ?
Pb5 Pb3 Pb2 61.722(16) 3_655 . ?
Pd Pb3 Pb1 29.94(4) . . ?
Pb5 Pb3 Pb1 74.929(13) . . ?
Pb4 Pb3 Pb1 40.520(13) . . ?
Pb5 Pb3 Pb1 74.796(13) 3_655 . ?
Pb2 Pb3 Pb1 39.713(11) . . ?
Pd Pb4 Pb3 57.01(3) . . ?
Pd Pb4 Pb1 55.05(5) . . ?
Pb3 Pb4 Pb1 99.23(2) . . ?
Pd Pb4 Pb2 53.432(18) . 3_655 ?
Pb3 Pb4 Pb2 105.765(19) . 3_655 ?
Pb1 Pb4 Pb2 58.755(14) . 3_655 ?
Pd Pb4 Pb5 52.45(4) . . ?
Pb3 Pb4 Pb5 58.871(17) . . ?
Pb1 Pb4 Pb5 103.225(19) . . ?
Pb2 Pb4 Pb5 60.590(17) 3_655 . ?
Pd Pb4 Pb2 42.47(2) . . ?
Pb3 Pb4 Pb2 51.115(15) . . ?
Pb1 Pb4 Pb2 50.250(13) . . ?
Pb2 Pb4 Pb2 89.069(18) 3_655 . ?
Pb5 Pb4 Pb2 87.848(18) . . ?
Pd Pb5 Pb3 57.637(19) . . ?
Pd Pb5 Pb3 57.389(18) . 3_655 ?
Pb3 Pb5 Pb3 103.47(2) . 3_655 ?
Pd Pb5 Pb4 54.00(3) . . ?
Pb3 Pb5 Pb4 59.301(17) . . ?
Pb3 Pb5 Pb4 105.707(19) 3_655 . ?
Pd Pb5 Pb2 53.17(3) . 3_655 ?
Pb3 Pb5 Pb2 105.002(19) . 3_655 ?
Pb3 Pb5 Pb2 59.299(16) 3_655 3_655 ?
Pb4 Pb5 Pb2 59.179(16) . 3_655 ?
Pd Pb5 Pb5 45.32(4) . 3_655 ?
Pb3 Pb5 Pb5 53.572(17) . 3_655 ?
Pb3 Pb5 Pb5 53.131(16) 3_655 3_655 ?
Pb4 Pb5 Pb5 92.338(19) . 3_655 ?
Pb2 Pb5 Pb5 91.618(16) 3_655 3_655 ?
Pb5 Pd Pb5 89.36(7) 3_655 . ?
Pb5 Pd Pb2 139.26(5) 3_655 3_655 ?
Pb5 Pd Pb2 74.34(2) . 3_655 ?
Pb5 Pd Pb2 74.34(2) 3_655 . ?
Pb5 Pd Pb2 139.27(5) . . ?
Pb2 Pd Pb2 139.87(9) 3_655 . ?
Pb5 Pd Pb4 138.91(5) 3_655 . ?
Pb5 Pd Pb4 73.54(2) . . ?
Pb2 Pd Pb4 72.26(3) 3_655 . ?
Pb2 Pd Pb4 94.46(4) . . ?
Pb5 Pd Pb4 73.54(2) 3_655 3_655 ?
Pb5 Pd Pb4 138.91(5) . 3_655 ?
Pb2 Pd Pb4 94.46(4) 3_655 3_655 ?
Pb2 Pd Pb4 72.26(3) . 3_655 ?
Pb4 Pd Pb4 141.37(10) . 3_655 ?
Pb5 Pd Pb1 135.32(4) 3_655 . ?
Pb5 Pd Pb1 135.32(4) . . ?
Pb2 Pd Pb1 69.94(5) 3_655 . ?
Pb2 Pd Pb1 69.94(5) . . ?
Pb4 Pd Pb1 70.68(5) . . ?
Pb4 Pd Pb1 70.68(5) 3_655 . ?
Pb5 Pd Pb3 69.48(4) 3_655 3_655 ?
Pb5 Pd Pb3 69.94(4) . 3_655 ?
Pb2 Pd Pb3 69.873(17) 3_655 3_655 ?
Pb2 Pd Pb3 132.74(2) . 3_655 ?
Pb4 Pd Pb3 132.80(3) . 3_655 ?
Pb4 Pd Pb3 69.098(17) 3_655 3_655 ?
Pb1 Pd Pb3 119.19(4) . 3_655 ?
Pb5 Pd Pb3 69.94(4) 3_655 . ?
Pb5 Pd Pb3 69.48(4) . . ?
Pb2 Pd Pb3 132.74(2) 3_655 . ?
Pb2 Pd Pb3 69.873(17) . . ?
Pb4 Pd Pb3 69.096(17) . . ?
Pb4 Pd Pb3 132.80(3) 3_655 . ?
Pb1 Pd Pb3 119.18(4) . . ?
Pb3 Pd Pb3 121.63(8) 3_655 . ?
C1 N1 Li1 121.7(8) . . ?
C1 N1 H1C 106.9 . . ?
Li1 N1 H1C 106.9 . . ?
C1 N1 H1D 106.9 . . ?
Li1 N1 H1D 106.9 . . ?
H1C N1 H1D 106.7 . . ?
N1 C1 C2 114.7(9) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
N2 C2 C1 113.1(10) . . ?
N2 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N2 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
C2 N2 Li2 117.0(10) . . ?
C2 N2 H2C 108.1 . . ?
Li2 N2 H2C 108.1 . . ?
C2 N2 H2D 108.1 . . ?
Li2 N2 H2D 108.1 . . ?
H2C N2 H2D 107.3 . . ?
C3 N3 Li1 114.3(9) . . ?
C3 N3 H3C 108.7 . . ?
Li1 N3 H3C 108.7 . . ?
C3 N3 H3D 108.7 . . ?
Li1 N3 H3D 108.7 . . ?
H3C N3 H3D 107.6 . . ?
N3 C3 C4 116.0(10) . . ?
N3 C3 H3A 108.3 . . ?
C4 C3 H3A 108.3 . . ?
N3 C3 H3B 108.3 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
N4 C4 C3 116.8(10) . . ?
N4 C4 H4A 108.1 . . ?
C3 C4 H4A 108.1 . . ?
N4 C4 H4B 108.1 . . ?
C3 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
C4 N4 Li2 121.3(9) . 4_556 ?
C4 N4 H4C 107.0 . . ?
Li2 N4 H4C 107.0 4_556 . ?
C4 N4 H4D 107.0 . . ?
Li2 N4 H4D 107.0 4_556 . ?
H4C N4 H4D 106.8 . . ?
C5 N5 Li1 114.4(9) . . ?
C5 N5 H5C 108.7 . . ?
Li1 N5 H5C 108.7 . . ?
C5 N5 H5D 108.7 . . ?
Li1 N5 H5D 108.7 . . ?
H5C N5 H5D 107.6 . . ?
N5 C5 C6 112.1(10) . . ?
N5 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N5 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N6 C6 C5 110.4(10) . . ?
N6 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N6 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 N6 Li2 125.0(10) . 5_656 ?
C6 N6 H6C 106.1 . . ?
Li2 N6 H6C 106.1 5_656 . ?
C6 N6 H6D 106.1 . . ?
Li2 N6 H6D 106.1 5_656 . ?
H6C N6 H6D 106.3 . . ?
C7 N7 Li1 125.9(9) . . ?
C7 N7 H7C 105.8 . . ?
Li1 N7 H7C 105.8 . . ?
C7 N7 H7D 105.8 . . ?
Li1 N7 H7D 105.8 . . ?
H7C N7 H7D 106.2 . . ?
N7 C7 C7 110.9(8) . 3_656 ?
N7 C7 H7A 109.5 . . ?
C7 C7 H7A 109.5 3_656 . ?
N7 C7 H7B 109.5 . . ?
C7 C7 H7B 109.5 3_656 . ?
H7A C7 H7B 108.1 . . ?
C8 N8 Li2 114.0(9) . . ?
C8 N8 H8C 108.8 . . ?
Li2 N8 H8C 108.8 . . ?
C8 N8 H8D 108.8 . . ?
Li2 N8 H8D 108.8 . . ?
H8C N8 H8D 107.7 . . ?
N8 C8 C8 112.6(12) . 3_556 ?
N8 C8 H8A 109.1 . . ?
C8 C8 H8A 109.1 3_556 . ?
N8 C8 H8B 109.1 . . ?
C8 C8 H8B 109.1 3_556 . ?
H8A C8 H8B 107.8 . . ?

_refine_diff_density_max         2.151
_refine_diff_density_min         -2.817
_refine_diff_density_rms         0.294

####################################################################### 
# 
# 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_CF-511_Ni-Sn
_database_code_depnum_ccdc_archive 'CCDC 2300168'
loop_
_audit_author_name
_audit_author_address
'Wilhelm Klein'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C8 H32 Li2 N8), Ni Sn9'
_chemical_formula_sum            'C16 H64 Li4 N16 Ni Sn9'
_chemical_formula_weight         1635.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.3235(4)
_cell_length_b                   17.3470(4)
_cell_length_c                   18.8930(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4694.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    80917
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      38.06

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.314
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    5.122
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            41393
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.584
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4621
_reflns_number_gt                4064
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'DIAMOND 3.2k'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+4.6009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4621
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Li1 Li 0.6102(4) 0.1820(3) 0.6197(3) 0.0236(12) Uani 1 1 d . . . . .
Li2 Li 0.1686(4) 0.0095(3) 0.6044(3) 0.0225(11) Uani 1 1 d . . . . .
Sn1 Sn 0.5000 0.01271(2) 0.2500 0.02958(9) Uani 1 2 d S T P . .
Sn2 Sn 0.48202(2) 0.11383(2) 0.12171(2) 0.02708(7) Uani 1 1 d . . . . .
Sn3 Sn 0.36317(2) 0.24203(2) 0.18364(2) 0.02769(7) Uani 1 1 d . . . . .
Sn4 Sn 0.33555(2) 0.11471(2) 0.29065(2) 0.03330(8) Uani 1 1 d . . . . .
Sn5 Sn 0.42830(2) 0.26867(2) 0.33320(2) 0.03098(7) Uani 1 1 d . . . . .
Ni Ni 0.5000 0.16538(3) 0.2500 0.01355(11) Uani 1 2 d S T P . .
N1 N 0.49452(18) 0.12507(16) 0.58295(16) 0.0240(6) Uani 1 1 d . . . . .
H1C H 0.5124 0.0986 0.5436 0.029 Uiso 1 1 calc R U . . .
H1D H 0.4791 0.0893 0.6162 0.029 Uiso 1 1 calc R U . . .
C1 C 0.4084(2) 0.16654(18) 0.56468(18) 0.0213(7) Uani 1 1 d . . . . .
H1A H 0.4206 0.1987 0.5224 0.026 Uiso 1 1 calc R U . . .
H1B H 0.3925 0.2017 0.6041 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3246(2) 0.11518(19) 0.54976(19) 0.0245(7) Uani 1 1 d . . . . .
H2A H 0.2723 0.1480 0.5333 0.029 Uiso 1 1 calc R U . . .
H2B H 0.3407 0.0795 0.5107 0.029 Uiso 1 1 calc R U . . .
N2 N 0.29243(18) 0.06942(16) 0.61065(16) 0.0258(6) Uani 1 1 d . . . . .
H2C H 0.2881 0.1019 0.6483 0.031 Uiso 1 1 calc R U . . .
H2D H 0.3382 0.0348 0.6210 0.031 Uiso 1 1 calc R U . . .
N3 N 0.6302(2) 0.27771(16) 0.55718(17) 0.0283(7) Uani 1 1 d . . . . .
H3C H 0.6874 0.2979 0.5671 0.034 Uiso 1 1 calc R U . . .
H3D H 0.6308 0.2626 0.5111 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5601(2) 0.33827(19) 0.5656(2) 0.0281(8) Uani 1 1 d . . . . .
H3A H 0.5513 0.3477 0.6169 0.034 Uiso 1 1 calc R U . . .
H3B H 0.5001 0.3189 0.5467 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5817(3) 0.41479(19) 0.53008(18) 0.0263(7) Uani 1 1 d . . . . .
H4A H 0.5340 0.4528 0.5451 0.032 Uiso 1 1 calc R U . . .
H4B H 0.6429 0.4332 0.5476 0.032 Uiso 1 1 calc R U . . .
N4 N 0.58438(19) 0.41347(15) 0.45255(15) 0.0218(6) Uani 1 1 d . . . . .
H4C H 0.5248 0.4203 0.4371 0.026 Uiso 1 1 calc R U . . .
H4D H 0.6016 0.3650 0.4395 0.026 Uiso 1 1 calc R U . . .
N5 N 0.7146(2) 0.10127(16) 0.61003(17) 0.0267(6) Uani 1 1 d . . . . .
H5C H 0.7684 0.1215 0.6278 0.032 Uiso 1 1 calc R U . . .
H5D H 0.6995 0.0595 0.6368 0.032 Uiso 1 1 calc R U . . .
C5 C 0.7320(3) 0.07525(19) 0.5356(2) 0.0284(8) Uani 1 1 d . . . . .
H5A H 0.7611 0.0235 0.5364 0.034 Uiso 1 1 calc R U . . .
H5B H 0.6717 0.0711 0.5103 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7943(3) 0.1298(2) 0.4969(2) 0.0350(9) Uani 1 1 d . . . . .
H6A H 0.7664 0.1820 0.4972 0.042 Uiso 1 1 calc R U . . .
H6B H 0.8556 0.1326 0.5210 0.042 Uiso 1 1 calc R U . . .
N6 N 0.8076(2) 0.10418(16) 0.42365(16) 0.0269(6) Uani 1 1 d . . . . .
H6C H 0.8563 0.1319 0.4061 0.032 Uiso 1 1 calc R U . . .
H6D H 0.7560 0.1195 0.3993 0.032 Uiso 1 1 calc R U . . .
N7 N 0.60271(19) 0.20889(16) 0.72823(15) 0.0233(6) Uani 1 1 d . . . . .
H7C H 0.5801 0.1659 0.7498 0.028 Uiso 1 1 calc R U . . .
H7D H 0.6629 0.2139 0.7430 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5516(2) 0.27429(18) 0.75991(18) 0.0227(7) Uani 1 1 d . . . . .
H7A H 0.5803 0.3232 0.7439 0.027 Uiso 1 1 calc R U . . .
H7B H 0.5575 0.2718 0.8121 0.027 Uiso 1 1 calc R U . . .
N8 N 0.1206(2) 0.01213(17) 0.70682(16) 0.0256(6) Uani 1 1 d . . . . .
H8C H 0.1483 -0.0265 0.7317 0.031 Uiso 1 1 calc R U . . .
H8D H 0.1376 0.0576 0.7270 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0186(2) 0.00369(19) 0.71212(17) 0.0217(7) Uani 1 1 d . . . . .
H8A H 0.0002 -0.0452 0.6890 0.026 Uiso 1 1 calc R U . . .
H8B H -0.0112 0.0464 0.6857 0.026 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
Li1 N1 2.050(6) . ?
Li1 N5 2.057(6) . ?
Li1 N3 2.057(6) . ?
Li1 N7 2.106(7) . ?
Li2 N8 2.055(7) . ?
Li2 N2 2.059(6) . ?
Li2 N6 2.070(6) 5_656 ?
Li2 N4 2.097(6) 4_456 ?
Sn1 Ni 2.6484(6) . ?
Sn1 Sn2 3.0030(3) . ?
Sn1 Sn2 3.0030(3) 3_655 ?
Sn1 Sn4 3.0445(3) 3_655 ?
Sn1 Sn4 3.0445(3) . ?
Sn1 Sn3 4.6083(4) 3_655 ?
Sn1 Sn3 4.6084(3) . ?
Sn2 Ni 2.5963(3) . ?
Sn2 Sn3 3.0351(4) . ?
Sn2 Sn4 3.0936(4) 3_655 ?
Sn2 Sn5 3.0969(3) 3_655 ?
Sn2 Sn4 3.8195(4) . ?
Sn3 Ni 2.6796(3) . ?
Sn3 Sn5 3.0113(4) . ?
Sn3 Sn4 3.0202(3) . ?
Sn3 Sn5 3.0391(4) 3_655 ?
Sn3 Sn3 4.6530(5) 3_655 ?
Sn4 Ni 2.6289(3) . ?
Sn4 Sn5 3.0895(4) . ?
Sn4 Sn2 3.0936(4) 3_655 ?
Sn5 Ni 2.5955(4) . ?
Sn5 Sn3 3.0392(4) 3_655 ?
Sn5 Sn2 3.0968(3) 3_655 ?
Sn5 Sn5 3.7554(5) 3_655 ?
Ni Sn5 2.5954(4) 3_655 ?
Ni Sn2 2.5962(3) 3_655 ?
Ni Sn4 2.6288(3) 3_655 ?
Ni Sn3 2.6796(3) 3_655 ?
N1 C1 1.469(4) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
C1 C2 1.522(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.472(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N3 C3 1.462(4) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
C3 C4 1.520(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N4 1.465(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N4 Li2 2.097(6) 4_556 ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N5 C5 1.497(5) . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
C5 C6 1.493(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N6 1.465(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N6 Li2 2.070(6) 5_656 ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
N7 C7 1.477(4) . ?
N7 H7C 0.9100 . ?
N7 H7D 0.9100 . ?
C7 C7 1.524(7) 3_656 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C8 1.470(4) . ?
N8 H8C 0.9100 . ?
N8 H8D 0.9100 . ?
C8 C8 1.528(6) 3_556 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Li1 N5 103.3(3) . . ?
N1 Li1 N3 107.9(3) . . ?
N5 Li1 N3 113.4(3) . . ?
N1 Li1 N7 113.3(3) . . ?
N5 Li1 N7 105.9(3) . . ?
N3 Li1 N7 112.8(3) . . ?
N8 Li2 N2 102.9(3) . . ?
N8 Li2 N6 108.5(3) . 5_656 ?
N2 Li2 N6 110.7(3) . 5_656 ?
N8 Li2 N4 106.0(3) . 4_456 ?
N2 Li2 N4 101.7(2) . 4_456 ?
N6 Li2 N4 124.8(3) 5_656 4_456 ?
Ni Sn1 Sn2 54.258(6) . . ?
Ni Sn1 Sn2 54.256(6) . 3_655 ?
Sn2 Sn1 Sn2 108.514(13) . 3_655 ?
Ni Sn1 Sn4 54.467(6) . 3_655 ?
Sn2 Sn1 Sn4 61.530(8) . 3_655 ?
Sn2 Sn1 Sn4 78.328(9) 3_655 3_655 ?
Ni Sn1 Sn4 54.468(6) . . ?
Sn2 Sn1 Sn4 78.331(9) . . ?
Sn2 Sn1 Sn4 61.530(8) 3_655 . ?
Sn4 Sn1 Sn4 108.935(13) 3_655 . ?
Ni Sn1 Sn3 30.321(4) . 3_655 ?
Sn2 Sn1 Sn3 75.629(8) . 3_655 ?
Sn2 Sn1 Sn3 40.510(7) 3_655 3_655 ?
Sn4 Sn1 Sn3 40.349(7) 3_655 3_655 ?
Sn4 Sn1 Sn3 76.041(8) . 3_655 ?
Ni Sn1 Sn3 30.321(4) . . ?
Sn2 Sn1 Sn3 40.511(7) . . ?
Sn2 Sn1 Sn3 75.628(8) 3_655 . ?
Sn4 Sn1 Sn3 76.040(8) 3_655 . ?
Sn4 Sn1 Sn3 40.352(7) . . ?
Sn3 Sn1 Sn3 60.642(7) 3_655 . ?
Ni Sn2 Sn1 55.889(13) . . ?
Ni Sn2 Sn3 56.177(10) . . ?
Sn1 Sn2 Sn3 99.493(9) . . ?
Ni Sn2 Sn4 54.184(7) . 3_655 ?
Sn1 Sn2 Sn4 59.894(7) . 3_655 ?
Sn3 Sn2 Sn4 105.295(9) . 3_655 ?
Ni Sn2 Sn5 53.367(11) . 3_655 ?
Sn1 Sn2 Sn5 104.422(10) . 3_655 ?
Sn3 Sn2 Sn5 59.410(8) . 3_655 ?
Sn4 Sn2 Sn5 59.877(8) 3_655 3_655 ?
Ni Sn2 Sn4 43.367(7) . . ?
Sn1 Sn2 Sn4 51.316(6) . . ?
Sn3 Sn2 Sn4 50.719(7) . . ?
Sn4 Sn2 Sn4 90.954(8) 3_655 . ?
Sn5 Sn2 Sn4 89.688(8) 3_655 . ?
Ni Sn3 Sn5 53.886(9) . . ?
Ni Sn3 Sn4 54.537(9) . . ?
Sn5 Sn3 Sn4 61.626(9) . . ?
Ni Sn3 Sn2 53.604(9) . . ?
Sn5 Sn3 Sn2 107.487(9) . . ?
Sn4 Sn3 Sn2 78.213(9) . . ?
Ni Sn3 Sn5 53.534(9) . 3_655 ?
Sn5 Sn3 Sn5 76.731(10) . 3_655 ?
Sn4 Sn3 Sn5 108.066(9) . 3_655 ?
Sn2 Sn3 Sn5 61.306(8) . 3_655 ?
Ni Sn3 Sn1 29.932(10) . . ?
Sn5 Sn3 Sn1 75.257(7) . . ?
Sn4 Sn3 Sn1 40.744(6) . . ?
Sn2 Sn3 Sn1 39.996(5) . . ?
Sn5 Sn3 Sn1 75.038(7) 3_655 . ?
Ni Sn3 Sn3 29.747(11) . 3_655 ?
Sn5 Sn3 Sn3 39.953(6) . 3_655 ?
Sn4 Sn3 Sn3 75.505(8) . 3_655 ?
Sn2 Sn3 Sn3 74.649(7) . 3_655 ?
Sn5 Sn3 Sn3 39.513(6) 3_655 3_655 ?
Sn1 Sn3 Sn3 59.679(4) . 3_655 ?
Ni Sn4 Sn3 56.119(10) . . ?
Ni Sn4 Sn1 55.068(12) . . ?
Sn3 Sn4 Sn1 98.904(10) . . ?
Ni Sn4 Sn5 53.247(11) . . ?
Sn3 Sn4 Sn5 59.045(9) . . ?
Sn1 Sn4 Sn5 103.612(9) . . ?
Ni Sn4 Sn2 53.210(7) . 3_655 ?
Sn3 Sn4 Sn2 104.545(9) . 3_655 ?
Sn1 Sn4 Sn2 58.576(7) . 3_655 ?
Sn5 Sn4 Sn2 60.112(8) . 3_655 ?
Ni Sn4 Sn2 42.698(7) . . ?
Sn3 Sn4 Sn2 51.067(8) . . ?
Sn1 Sn4 Sn2 50.353(6) . . ?
Sn5 Sn4 Sn2 89.123(8) . . ?
Sn2 Sn4 Sn2 89.041(8) 3_655 . ?
Ni Sn5 Sn3 56.516(7) . . ?
Ni Sn5 Sn3 56.127(7) . 3_655 ?
Sn3 Sn5 Sn3 100.533(9) . 3_655 ?
Ni Sn5 Sn4 54.248(9) . . ?
Sn3 Sn5 Sn4 59.330(8) . . ?
Sn3 Sn5 Sn4 105.299(9) 3_655 . ?
Ni Sn5 Sn2 53.392(9) . 3_655 ?
Sn3 Sn5 Sn2 104.682(9) . 3_655 ?
Sn3 Sn5 Sn2 59.283(8) 3_655 3_655 ?
Sn4 Sn5 Sn2 60.010(8) . 3_655 ?
Ni Sn5 Sn5 43.659(10) . 3_655 ?
Sn3 Sn5 Sn5 51.968(8) . 3_655 ?
Sn3 Sn5 Sn5 51.300(8) 3_655 3_655 ?
Sn4 Sn5 Sn5 90.994(9) . 3_655 ?
Sn2 Sn5 Sn5 90.193(8) 3_655 3_655 ?
Sn5 Ni Sn5 92.68(2) 3_655 . ?
Sn5 Ni Sn2 139.810(14) 3_655 3_655 ?
Sn5 Ni Sn2 73.238(9) . 3_655 ?
Sn5 Ni Sn2 73.240(9) 3_655 . ?
Sn5 Ni Sn2 139.812(14) . . ?
Sn2 Ni Sn2 139.71(2) 3_655 . ?
Sn5 Ni Sn4 72.506(9) 3_655 3_655 ?
Sn5 Ni Sn4 139.669(13) . 3_655 ?
Sn2 Ni Sn4 93.935(12) 3_655 3_655 ?
Sn2 Ni Sn4 72.605(10) . 3_655 ?
Sn5 Ni Sn4 139.670(13) 3_655 . ?
Sn5 Ni Sn4 72.505(9) . . ?
Sn2 Ni Sn4 72.604(10) 3_655 . ?
Sn2 Ni Sn4 93.935(12) . . ?
Sn4 Ni Sn4 140.93(2) 3_655 . ?
Sn5 Ni Sn1 133.660(10) 3_655 . ?
Sn5 Ni Sn1 133.659(10) . . ?
Sn2 Ni Sn1 69.855(12) 3_655 . ?
Sn2 Ni Sn1 69.854(12) . . ?
Sn4 Ni Sn1 70.465(12) 3_655 . ?
Sn4 Ni Sn1 70.464(12) . . ?
Sn5 Ni Sn3 69.597(13) 3_655 3_655 ?
Sn5 Ni Sn3 70.338(12) . 3_655 ?
Sn2 Ni Sn3 70.218(8) 3_655 3_655 ?
Sn2 Ni Sn3 132.860(9) . 3_655 ?
Sn4 Ni Sn3 69.342(8) 3_655 3_655 ?
Sn4 Ni Sn3 133.205(10) . 3_655 ?
Sn1 Ni Sn3 119.747(11) . 3_655 ?
Sn5 Ni Sn3 70.337(12) 3_655 . ?
Sn5 Ni Sn3 69.598(13) . . ?
Sn2 Ni Sn3 132.860(9) 3_655 . ?
Sn2 Ni Sn3 70.219(8) . . ?
Sn4 Ni Sn3 133.205(10) 3_655 . ?
Sn4 Ni Sn3 69.344(8) . . ?
Sn1 Ni Sn3 119.748(11) . . ?
Sn3 Ni Sn3 120.51(2) 3_655 . ?
C1 N1 Li1 121.5(3) . . ?
C1 N1 H1C 107.0 . . ?
Li1 N1 H1C 107.0 . . ?
C1 N1 H1D 107.0 . . ?
Li1 N1 H1D 107.0 . . ?
H1C N1 H1D 106.7 . . ?
N1 C1 C2 114.8(3) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
N2 C2 C1 114.7(3) . . ?
N2 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
N2 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C2 N2 Li2 119.8(3) . . ?
C2 N2 H2C 107.4 . . ?
Li2 N2 H2C 107.4 . . ?
C2 N2 H2D 107.4 . . ?
Li2 N2 H2D 107.4 . . ?
H2C N2 H2D 106.9 . . ?
C3 N3 Li1 114.9(3) . . ?
C3 N3 H3C 108.5 . . ?
Li1 N3 H3C 108.5 . . ?
C3 N3 H3D 108.5 . . ?
Li1 N3 H3D 108.5 . . ?
H3C N3 H3D 107.5 . . ?
N3 C3 C4 116.1(3) . . ?
N3 C3 H3A 108.3 . . ?
C4 C3 H3A 108.3 . . ?
N3 C3 H3B 108.3 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
N4 C4 C3 115.7(3) . . ?
N4 C4 H4A 108.4 . . ?
C3 C4 H4A 108.4 . . ?
N4 C4 H4B 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
C4 N4 Li2 121.2(3) . 4_556 ?
C4 N4 H4C 107.0 . . ?
Li2 N4 H4C 107.0 4_556 . ?
C4 N4 H4D 107.0 . . ?
Li2 N4 H4D 107.0 4_556 . ?
H4C N4 H4D 106.8 . . ?
C5 N5 Li1 114.2(3) . . ?
C5 N5 H5C 108.7 . . ?
Li1 N5 H5C 108.7 . . ?
C5 N5 H5D 108.7 . . ?
Li1 N5 H5D 108.7 . . ?
H5C N5 H5D 107.6 . . ?
C6 C5 N5 111.7(3) . . ?
C6 C5 H5A 109.3 . . ?
N5 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N5 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N6 C6 C5 110.4(3) . . ?
N6 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N6 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 N6 Li2 123.5(3) . 5_656 ?
C6 N6 H6C 106.5 . . ?
Li2 N6 H6C 106.5 5_656 . ?
C6 N6 H6D 106.5 . . ?
Li2 N6 H6D 106.5 5_656 . ?
H6C N6 H6D 106.5 . . ?
C7 N7 Li1 126.1(3) . . ?
C7 N7 H7C 105.8 . . ?
Li1 N7 H7C 105.8 . . ?
C7 N7 H7D 105.8 . . ?
Li1 N7 H7D 105.8 . . ?
H7C N7 H7D 106.2 . . ?
N7 C7 C7 112.4(2) . 3_656 ?
N7 C7 H7A 109.1 . . ?
C7 C7 H7A 109.1 3_656 . ?
N7 C7 H7B 109.1 . . ?
C7 C7 H7B 109.1 3_656 . ?
H7A C7 H7B 107.9 . . ?
C8 N8 Li2 113.3(3) . . ?
C8 N8 H8C 108.9 . . ?
Li2 N8 H8C 108.9 . . ?
C8 N8 H8D 108.9 . . ?
Li2 N8 H8D 108.9 . . ?
H8C N8 H8D 107.7 . . ?
N8 C8 C8 114.3(3) . 3_556 ?
N8 C8 H8A 108.7 . . ?
C8 C8 H8A 108.7 3_556 . ?
N8 C8 H8B 108.7 . . ?
C8 C8 H8B 108.7 3_556 . ?
H8A C8 H8B 107.6 . . ?

_refine_diff_density_max         0.618
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_CF-008_Co-Sn
_database_code_depnum_ccdc_archive 'CCDC 2300167'
loop_
_audit_author_name
_audit_author_address
'Wilhelm Klein'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C8 H32 Li2 N8), Co0.83 Sn9'
_chemical_formula_sum            'C16 H64 Co0.83 Li4 N16 Sn9'
_chemical_formula_weight         1625.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.2610(4)
_cell_length_b                   17.3545(4)
_cell_length_c                   18.8690(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4669.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    54984
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      37.06

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_F_000             3025
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.041
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            50558
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.952
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4590
_reflns_number_gt                3817
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'DIAMOND 3.2k'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+41.8247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4590
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Li1 Li 0.6090(7) 0.1827(5) 0.6200(5) 0.025(2) Uani 1 1 d . . . . .
Li2 Li 0.1689(6) 0.0094(5) 0.6049(5) 0.0241(19) Uani 1 1 d . . . . .
Sn1 Sn 0.5000 0.01247(3) 0.2500 0.04292(19) Uani 1 2 d S T P . .
Sn2 Sn 0.48224(3) 0.11390(3) 0.12234(2) 0.03595(12) Uani 1 1 d . . . . .
Sn3 Sn 0.36192(3) 0.24173(2) 0.18325(2) 0.03129(11) Uani 1 1 d . . . . .
Sn4 Sn 0.33674(3) 0.11513(3) 0.29078(4) 0.0620(2) Uani 1 1 d . . . . .
Sn5 Sn 0.43102(3) 0.27046(3) 0.33004(3) 0.04046(13) Uani 1 1 d . . . . .
Co Co 0.5000 0.16381(7) 0.2500 0.0260(5) Uani 0.827(5) 2 d S T P . .
N1 N 0.4943(3) 0.1254(3) 0.5826(3) 0.0285(11) Uani 1 1 d . . . . .
H1C H 0.5126 0.0998 0.5428 0.034 Uiso 1 1 calc R U . . .
H1D H 0.4792 0.0889 0.6153 0.034 Uiso 1 1 calc R U . . .
C1 C 0.4080(4) 0.1664(3) 0.5651(3) 0.0260(12) Uani 1 1 d . . . . .
H1A H 0.4198 0.1992 0.5231 0.031 Uiso 1 1 calc R U . . .
H1B H 0.3920 0.2010 0.6051 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3244(4) 0.1151(3) 0.5499(3) 0.0254(12) Uani 1 1 d . . . . .
H2A H 0.2718 0.1477 0.5333 0.030 Uiso 1 1 calc R U . . .
H2B H 0.3410 0.0795 0.5108 0.030 Uiso 1 1 calc R U . . .
N2 N 0.2922(3) 0.0695(3) 0.6105(3) 0.0298(11) Uani 1 1 d . . . . .
H2C H 0.2878 0.1020 0.6482 0.036 Uiso 1 1 calc R U . . .
H2D H 0.3383 0.0350 0.6208 0.036 Uiso 1 1 calc R U . . .
N3 N 0.6301(4) 0.2779(3) 0.5565(3) 0.0333(12) Uani 1 1 d . . . . .
H3C H 0.6877 0.2978 0.5661 0.040 Uiso 1 1 calc R U . . .
H3D H 0.6299 0.2626 0.5104 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5597(4) 0.3389(3) 0.5657(3) 0.0312(13) Uani 1 1 d . . . . .
H3A H 0.5518 0.3486 0.6170 0.037 Uiso 1 1 calc R U . . .
H3B H 0.4989 0.3198 0.5473 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5820(5) 0.4148(3) 0.5295(3) 0.0295(13) Uani 1 1 d . . . . .
H4A H 0.5346 0.4532 0.5445 0.035 Uiso 1 1 calc R U . . .
H4B H 0.6437 0.4329 0.5468 0.035 Uiso 1 1 calc R U . . .
N4 N 0.5843(3) 0.4133(3) 0.4524(2) 0.0234(10) Uani 1 1 d . . . . .
H4C H 0.5244 0.4200 0.4370 0.028 Uiso 1 1 calc R U . . .
H4D H 0.6017 0.3648 0.4393 0.028 Uiso 1 1 calc R U . . .
N5 N 0.7150(3) 0.1021(3) 0.6102(3) 0.0282(11) Uani 1 1 d . . . . .
H5C H 0.7689 0.1228 0.6276 0.034 Uiso 1 1 calc R U . . .
H5D H 0.7004 0.0605 0.6374 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7325(5) 0.0752(3) 0.5365(3) 0.0330(14) Uani 1 1 d . . . . .
H5A H 0.6719 0.0696 0.5115 0.040 Uiso 1 1 calc R U . . .
H5B H 0.7629 0.0239 0.5380 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7936(5) 0.1297(4) 0.4963(3) 0.0357(14) Uani 1 1 d . . . . .
H6A H 0.7644 0.1814 0.4959 0.043 Uiso 1 1 calc R U . . .
H6B H 0.8552 0.1339 0.5202 0.043 Uiso 1 1 calc R U . . .
N6 N 0.8072(4) 0.1036(3) 0.4240(3) 0.0300(11) Uani 1 1 d . . . . .
H6C H 0.8562 0.1313 0.4065 0.036 Uiso 1 1 calc R U . . .
H6D H 0.7556 0.1191 0.3995 0.036 Uiso 1 1 calc R U . . .
N7 N 0.6024(3) 0.2090(3) 0.7279(2) 0.0257(10) Uani 1 1 d . . . . .
H7C H 0.5794 0.1660 0.7494 0.031 Uiso 1 1 calc R U . . .
H7D H 0.6629 0.2137 0.7425 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5515(4) 0.2745(3) 0.7597(3) 0.0236(12) Uani 1 1 d . . . . .
H7A H 0.5803 0.3233 0.7434 0.028 Uiso 1 1 calc R U . . .
H7B H 0.5577 0.2721 0.8119 0.028 Uiso 1 1 calc R U . . .
N8 N 0.1206(3) 0.0110(3) 0.7068(3) 0.0301(11) Uani 1 1 d . . . . .
H8C H 0.1485 -0.0278 0.7314 0.036 Uiso 1 1 calc R U . . .
H8D H 0.1379 0.0563 0.7274 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0191(4) 0.0027(3) 0.7124(3) 0.0266(12) Uani 1 1 d . . . . .
H8A H 0.0006 -0.0461 0.6892 0.032 Uiso 1 1 calc R U . . .
H8B H -0.0108 0.0453 0.6859 0.032 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
Li1 N1 2.041(10) . ?
Li1 N3 2.063(10) . ?
Li1 N5 2.067(10) . ?
Li1 N7 2.088(10) . ?
Li2 N8 2.043(10) . ?
Li2 N2 2.047(10) . ?
Li2 N6 2.064(10) 5_656 ?
Li2 N4 2.103(10) 4_456 ?
Sn1 Co 2.6264(14) . ?
Sn1 Sn2 2.9941(5) . ?
Sn1 Sn2 2.9942(5) 3_655 ?
Sn1 Sn4 3.0311(7) . ?
Sn1 Sn4 3.0311(7) 3_655 ?
Sn1 Sn3 4.6145(6) . ?
Sn1 Sn3 4.6146(6) 3_655 ?
Sn2 Co 2.5722(6) . ?
Sn2 Sn3 3.0309(6) . ?
Sn2 Sn4 3.0581(7) 3_655 ?
Sn2 Sn5 3.1176(6) 3_655 ?
Sn2 Sn4 3.7958(8) . ?
Sn3 Co 2.7005(7) . ?
Sn3 Sn5 2.9817(6) . ?
Sn3 Sn5 3.0052(6) 3_655 ?
Sn3 Sn4 3.0121(7) . ?
Sn3 Sn3 4.6751(8) 3_655 ?
Sn4 Co 2.5936(6) . ?
Sn4 Sn2 3.0581(7) 3_655 ?
Sn4 Sn5 3.1021(7) . ?
Sn5 Co 2.5834(10) . ?
Sn5 Sn3 3.0052(6) 3_655 ?
Sn5 Sn2 3.1175(6) 3_655 ?
Sn5 Sn5 3.6046(10) 3_655 ?
Co Sn2 2.5722(6) 3_655 ?
Co Sn5 2.5834(10) 3_655 ?
Co Sn4 2.5936(6) 3_655 ?
Co Sn3 2.7005(7) 3_655 ?
N1 C1 1.459(7) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
C1 C2 1.517(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.464(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N3 C3 1.469(7) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
C3 C4 1.516(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N4 1.457(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N4 Li2 2.103(10) 4_556 ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N5 C5 1.487(7) . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
C5 C6 1.493(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N6 1.450(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N6 Li2 2.064(10) 5_656 ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
N7 C7 1.477(7) . ?
N7 H7C 0.9100 . ?
N7 H7D 0.9100 . ?
C7 C7 1.513(11) 3_656 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C8 1.459(7) . ?
N8 H8C 0.9100 . ?
N8 H8D 0.9100 . ?
C8 C8 1.519(10) 3_556 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Li1 N3 107.8(5) . . ?
N1 Li1 N5 103.0(4) . . ?
N3 Li1 N5 112.5(5) . . ?
N1 Li1 N7 114.1(5) . . ?
N3 Li1 N7 113.4(5) . . ?
N5 Li1 N7 105.6(5) . . ?
N8 Li2 N2 103.5(5) . . ?
N8 Li2 N6 108.5(5) . 5_656 ?
N2 Li2 N6 110.8(5) . 5_656 ?
N8 Li2 N4 106.3(4) . 4_456 ?
N2 Li2 N4 101.2(4) . 4_456 ?
N6 Li2 N4 124.5(5) 5_656 4_456 ?
Co Sn1 Sn2 53.990(12) . . ?
Co Sn1 Sn2 53.989(12) . 3_655 ?
Sn2 Sn1 Sn2 107.98(2) . 3_655 ?
Co Sn1 Sn4 53.999(12) . . ?
Sn2 Sn1 Sn4 78.094(18) . . ?
Sn2 Sn1 Sn4 60.997(17) 3_655 . ?
Co Sn1 Sn4 53.999(12) . 3_655 ?
Sn2 Sn1 Sn4 60.997(17) . 3_655 ?
Sn2 Sn1 Sn4 78.094(18) 3_655 3_655 ?
Sn4 Sn1 Sn4 108.00(2) . 3_655 ?
Co Sn1 Sn3 30.435(6) . . ?
Sn2 Sn1 Sn3 40.308(12) . . ?
Sn2 Sn1 Sn3 75.448(14) 3_655 . ?
Sn4 Sn1 Sn3 40.066(13) . . ?
Sn4 Sn1 Sn3 75.622(15) 3_655 . ?
Co Sn1 Sn3 30.435(6) . 3_655 ?
Sn2 Sn1 Sn3 75.450(14) . 3_655 ?
Sn2 Sn1 Sn3 40.307(12) 3_655 3_655 ?
Sn4 Sn1 Sn3 75.623(15) . 3_655 ?
Sn4 Sn1 Sn3 40.066(13) 3_655 3_655 ?
Sn3 Sn1 Sn3 60.870(13) . 3_655 ?
Co Sn2 Sn1 55.69(3) . . ?
Co Sn2 Sn3 56.92(2) . . ?
Sn1 Sn2 Sn3 99.971(16) . . ?
Co Sn2 Sn4 54.026(15) . 3_655 ?
Sn1 Sn2 Sn4 60.099(16) . 3_655 ?
Sn3 Sn2 Sn4 105.639(17) . 3_655 ?
Co Sn2 Sn5 52.96(3) . 3_655 ?
Sn1 Sn2 Sn5 104.296(16) . 3_655 ?
Sn3 Sn2 Sn5 58.499(14) . 3_655 ?
Sn4 Sn2 Sn5 60.295(16) 3_655 3_655 ?
Co Sn2 Sn4 42.931(15) . . ?
Sn1 Sn2 Sn4 51.386(11) . . ?
Sn3 Sn2 Sn4 50.867(13) . . ?
Sn4 Sn2 Sn4 90.724(16) 3_655 . ?
Sn5 Sn2 Sn4 88.318(16) 3_655 . ?
Co Sn3 Sn5 53.808(19) . . ?
Co Sn3 Sn5 53.520(19) . 3_655 ?
Sn5 Sn3 Sn5 74.036(19) . 3_655 ?
Co Sn3 Sn4 53.668(19) . . ?
Sn5 Sn3 Sn4 62.333(18) . . ?
Sn5 Sn3 Sn4 107.119(17) 3_655 . ?
Co Sn3 Sn2 52.952(18) . . ?
Sn5 Sn3 Sn2 106.707(16) . . ?
Sn5 Sn3 Sn2 62.194(16) 3_655 . ?
Sn4 Sn3 Sn2 77.824(18) . . ?
Co Sn3 Sn1 29.52(2) . . ?
Sn5 Sn3 Sn1 75.500(12) . . ?
Sn5 Sn3 Sn1 75.316(12) 3_655 . ?
Sn4 Sn3 Sn1 40.371(13) . . ?
Sn2 Sn3 Sn1 39.721(9) . . ?
Co Sn3 Sn3 30.05(3) . 3_655 ?
Sn5 Sn3 Sn3 38.838(11) . 3_655 ?
Sn5 Sn3 Sn3 38.479(11) 3_655 3_655 ?
Sn4 Sn3 Sn3 74.781(14) . 3_655 ?
Sn2 Sn3 Sn3 74.179(12) . 3_655 ?
Sn1 Sn3 Sn3 59.565(6) . 3_655 ?
Co Sn4 Sn3 57.01(2) . . ?
Co Sn4 Sn1 55.01(3) . . ?
Sn3 Sn4 Sn1 99.56(2) . . ?
Co Sn4 Sn2 53.379(14) . 3_655 ?
Sn3 Sn4 Sn2 105.397(18) . 3_655 ?
Sn1 Sn4 Sn2 58.905(13) . 3_655 ?
Co Sn4 Sn5 53.04(3) . . ?
Sn3 Sn4 Sn5 58.354(16) . . ?
Sn1 Sn4 Sn5 103.794(18) . . ?
Sn2 Sn4 Sn5 60.801(16) 3_655 . ?
Co Sn4 Sn2 42.493(16) . . ?
Sn3 Sn4 Sn2 51.309(14) . . ?
Sn1 Sn4 Sn2 50.520(13) . . ?
Sn2 Sn4 Sn2 89.272(16) 3_655 . ?
Sn5 Sn4 Sn2 88.157(16) . . ?
Co Sn5 Sn3 57.524(14) . . ?
Co Sn5 Sn3 57.195(14) . 3_655 ?
Sn3 Sn5 Sn3 102.682(17) . 3_655 ?
Co Sn5 Sn4 53.34(2) . . ?
Sn3 Sn5 Sn4 59.313(16) . . ?
Sn3 Sn5 Sn4 105.179(18) 3_655 . ?
Co Sn5 Sn2 52.630(19) . 3_655 ?
Sn3 Sn5 Sn2 104.663(16) . 3_655 ?
Sn3 Sn5 Sn2 59.308(15) 3_655 3_655 ?
Sn4 Sn5 Sn2 58.903(15) . 3_655 ?
Co Sn5 Sn5 45.76(2) . 3_655 ?
Sn3 Sn5 Sn5 53.280(15) . 3_655 ?
Sn3 Sn5 Sn5 52.685(15) 3_655 3_655 ?
Sn4 Sn5 Sn5 92.094(18) . 3_655 ?
Sn2 Sn5 Sn5 91.430(14) 3_655 3_655 ?
Sn2 Co Sn2 140.65(6) 3_655 . ?
Sn2 Co Sn5 74.413(18) 3_655 . ?
Sn2 Co Sn5 138.69(3) . . ?
Sn2 Co Sn5 138.69(3) 3_655 3_655 ?
Sn2 Co Sn5 74.416(17) . 3_655 ?
Sn5 Co Sn5 88.48(5) . 3_655 ?
Sn2 Co Sn4 94.58(3) 3_655 3_655 ?
Sn2 Co Sn4 72.59(2) . 3_655 ?
Sn5 Co Sn4 138.47(3) . 3_655 ?
Sn5 Co Sn4 73.62(2) 3_655 3_655 ?
Sn2 Co Sn4 72.59(2) 3_655 . ?
Sn2 Co Sn4 94.58(3) . . ?
Sn5 Co Sn4 73.62(2) . . ?
Sn5 Co Sn4 138.47(3) 3_655 . ?
Sn4 Co Sn4 141.98(6) 3_655 . ?
Sn2 Co Sn1 70.32(3) 3_655 . ?
Sn2 Co Sn1 70.32(3) . . ?
Sn5 Co Sn1 135.76(2) . . ?
Sn5 Co Sn1 135.76(2) 3_655 . ?
Sn4 Co Sn1 70.99(3) 3_655 . ?
Sn4 Co Sn1 70.99(3) . . ?
Sn2 Co Sn3 132.621(18) 3_655 . ?
Sn2 Co Sn3 70.127(15) . . ?
Sn5 Co Sn3 68.67(3) . . ?
Sn5 Co Sn3 69.29(3) 3_655 . ?
Sn4 Co Sn3 132.79(2) 3_655 . ?
Sn4 Co Sn3 69.320(15) . . ?
Sn1 Co Sn3 120.05(3) . . ?
Sn2 Co Sn3 70.125(15) 3_655 3_655 ?
Sn2 Co Sn3 132.623(18) . 3_655 ?
Sn5 Co Sn3 69.28(3) . 3_655 ?
Sn5 Co Sn3 68.67(3) 3_655 3_655 ?
Sn4 Co Sn3 69.321(15) 3_655 3_655 ?
Sn4 Co Sn3 132.79(2) . 3_655 ?
Sn1 Co Sn3 120.05(3) . 3_655 ?
Sn3 Co Sn3 119.90(5) . 3_655 ?
C1 N1 Li1 121.1(4) . . ?
C1 N1 H1C 107.1 . . ?
Li1 N1 H1C 107.1 . . ?
C1 N1 H1D 107.1 . . ?
Li1 N1 H1D 107.1 . . ?
H1C N1 H1D 106.8 . . ?
N1 C1 C2 114.8(5) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
N2 C2 C1 114.6(5) . . ?
N2 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
N2 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C2 N2 Li2 120.3(4) . . ?
C2 N2 H2C 107.3 . . ?
Li2 N2 H2C 107.3 . . ?
C2 N2 H2D 107.3 . . ?
Li2 N2 H2D 107.3 . . ?
H2C N2 H2D 106.9 . . ?
C3 N3 Li1 114.2(4) . . ?
C3 N3 H3C 108.7 . . ?
Li1 N3 H3C 108.7 . . ?
C3 N3 H3D 108.7 . . ?
Li1 N3 H3D 108.7 . . ?
H3C N3 H3D 107.6 . . ?
N3 C3 C4 115.5(5) . . ?
N3 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
N3 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
N4 C4 C3 116.0(5) . . ?
N4 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
N4 C4 H4B 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C4 N4 Li2 121.0(4) . 4_556 ?
C4 N4 H4C 107.1 . . ?
Li2 N4 H4C 107.1 4_556 . ?
C4 N4 H4D 107.1 . . ?
Li2 N4 H4D 107.1 4_556 . ?
H4C N4 H4D 106.8 . . ?
C5 N5 Li1 114.8(4) . . ?
C5 N5 H5C 108.6 . . ?
Li1 N5 H5C 108.6 . . ?
C5 N5 H5D 108.6 . . ?
Li1 N5 H5D 108.6 . . ?
H5C N5 H5D 107.5 . . ?
N5 C5 C6 112.0(5) . . ?
N5 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N5 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N6 C6 C5 111.0(5) . . ?
N6 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N6 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 N6 Li2 124.5(5) . 5_656 ?
C6 N6 H6C 106.2 . . ?
Li2 N6 H6C 106.2 5_656 . ?
C6 N6 H6D 106.2 . . ?
Li2 N6 H6D 106.2 5_656 . ?
H6C N6 H6D 106.4 . . ?
C7 N7 Li1 126.0(4) . . ?
C7 N7 H7C 105.8 . . ?
Li1 N7 H7C 105.8 . . ?
C7 N7 H7D 105.8 . . ?
Li1 N7 H7D 105.8 . . ?
H7C N7 H7D 106.2 . . ?
N7 C7 C7 112.2(4) . 3_656 ?
N7 C7 H7A 109.2 . . ?
C7 C7 H7A 109.2 3_656 . ?
N7 C7 H7B 109.2 . . ?
C7 C7 H7B 109.2 3_656 . ?
H7A C7 H7B 107.9 . . ?
C8 N8 Li2 113.7(4) . . ?
C8 N8 H8C 108.8 . . ?
Li2 N8 H8C 108.8 . . ?
C8 N8 H8D 108.8 . . ?
Li2 N8 H8D 108.8 . . ?
H8C N8 H8D 107.7 . . ?
N8 C8 C8 115.2(6) . 3_556 ?
N8 C8 H8A 108.5 . . ?
C8 C8 H8A 108.5 3_556 . ?
N8 C8 H8B 108.5 . . ?
C8 C8 H8B 108.5 3_556 . ?
H8A C8 H8B 107.5 . . ?

_refine_diff_density_max         2.131
_refine_diff_density_min         -2.956
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_CF-831_Pd-Sn
_database_code_depnum_ccdc_archive 'CCDC 2300170'
loop_
_audit_author_name
_audit_author_address
'Wilhelm Klein'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C8 H32 Li2 N8), Pd0.82 Sn9'
_chemical_formula_sum            'C16 H64 Li4 N16 Pd0.82 Sn9'
_chemical_formula_weight         1664.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.3052(7)
_cell_length_b                   17.3899(7)
_cell_length_c                   18.9589(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4716.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27844
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.36

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    5.015
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            29654
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.577
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4648
_reflns_number_gt                3037
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'DIAMOND 3.2k'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+3.4283P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4648
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Li1 Li 0.6098(10) 0.1836(9) 0.6196(10) 0.028(4) Uani 1 1 d . . . . .
Li2 Li 0.1685(11) 0.0112(9) 0.6050(10) 0.029(4) Uani 1 1 d . . . . .
Sn1 Sn 0.5000 0.01024(6) 0.2500 0.0346(3) Uani 1 2 d S T P . .
Sn2 Sn 0.48410(5) 0.11265(5) 0.11944(4) 0.0340(2) Uani 1 1 d . . . . .
Sn3 Sn 0.36144(5) 0.24221(4) 0.18219(4) 0.0331(2) Uani 1 1 d . . . . .
Sn4 Sn 0.33243(5) 0.11402(5) 0.29179(5) 0.0407(2) Uani 1 1 d . . . . .
Sn5 Sn 0.42578(5) 0.26891(4) 0.33446(5) 0.0401(2) Uani 1 1 d . . . . .
Pd Pd 0.5000 0.16481(6) 0.2500 0.0169(4) Uani 0.824(4) 2 d S T P . .
N1 N 0.4934(5) 0.1266(5) 0.5842(5) 0.032(2) Uani 1 1 d . . . . .
H1C H 0.5112 0.0991 0.5456 0.038 Uiso 1 1 calc R U . . .
H1D H 0.4777 0.0919 0.6180 0.038 Uiso 1 1 calc R U . . .
C1 C 0.4071(6) 0.1675(5) 0.5649(6) 0.027(2) Uani 1 1 d . . . . .
H1A H 0.4193 0.1987 0.5222 0.032 Uiso 1 1 calc R U . . .
H1B H 0.3907 0.2033 0.6036 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3240(6) 0.1158(6) 0.5507(6) 0.029(2) Uani 1 1 d . . . . .
H2A H 0.2715 0.1482 0.5339 0.035 Uiso 1 1 calc R U . . .
H2B H 0.3406 0.0802 0.5119 0.035 Uiso 1 1 calc R U . . .
N2 N 0.2915(5) 0.0708(5) 0.6097(5) 0.029(2) Uani 1 1 d . . . . .
H2C H 0.2875 0.1031 0.6473 0.035 Uiso 1 1 calc R U . . .
H2D H 0.3373 0.0361 0.6199 0.035 Uiso 1 1 calc R U . . .
N3 N 0.6283(6) 0.2781(4) 0.5563(5) 0.032(2) Uani 1 1 d . . . . .
H3C H 0.6861 0.2978 0.5647 0.039 Uiso 1 1 calc R U . . .
H3D H 0.6267 0.2625 0.5105 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5592(7) 0.3391(6) 0.5660(6) 0.033(3) Uani 1 1 d . . . . .
H3A H 0.5521 0.3489 0.6171 0.040 Uiso 1 1 calc R U . . .
H3B H 0.4982 0.3206 0.5481 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5818(8) 0.4148(6) 0.5298(6) 0.031(2) Uani 1 1 d . . . . .
H4A H 0.5350 0.4534 0.5449 0.037 Uiso 1 1 calc R U . . .
H4B H 0.6436 0.4326 0.5468 0.037 Uiso 1 1 calc R U . . .
N4 N 0.5837(5) 0.4137(5) 0.4529(4) 0.0271(19) Uani 1 1 d . . . . .
H4C H 0.5240 0.4213 0.4380 0.032 Uiso 1 1 calc R U . . .
H4D H 0.5998 0.3651 0.4398 0.032 Uiso 1 1 calc R U . . .
N5 N 0.7137(5) 0.1012(5) 0.6094(5) 0.028(2) Uani 1 1 d . . . . .
H5C H 0.7679 0.1207 0.6272 0.034 Uiso 1 1 calc R U . . .
H5D H 0.6979 0.0597 0.6361 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7311(8) 0.0752(6) 0.5369(7) 0.039(3) Uani 1 1 d . . . . .
H5A H 0.6705 0.0697 0.5121 0.047 Uiso 1 1 calc R U . . .
H5B H 0.7611 0.0239 0.5383 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7914(7) 0.1287(6) 0.4965(6) 0.035(3) Uani 1 1 d . . . . .
H6A H 0.7618 0.1801 0.4952 0.042 Uiso 1 1 calc R U . . .
H6B H 0.8525 0.1337 0.5206 0.042 Uiso 1 1 calc R U . . .
N6 N 0.8063(5) 0.1012(5) 0.4239(5) 0.031(2) Uani 1 1 d . . . . .
H6C H 0.8550 0.1290 0.4066 0.038 Uiso 1 1 calc R U . . .
H6D H 0.7550 0.1161 0.3990 0.038 Uiso 1 1 calc R U . . .
N7 N 0.6030(5) 0.2091(5) 0.7280(5) 0.031(2) Uani 1 1 d . . . . .
H7C H 0.5799 0.1663 0.7493 0.037 Uiso 1 1 calc R U . . .
H7D H 0.6632 0.2139 0.7428 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5517(6) 0.2748(6) 0.7591(6) 0.028(2) Uani 1 1 d . . . . .
H7A H 0.5800 0.3233 0.7420 0.034 Uiso 1 1 calc R U . . .
H7B H 0.5588 0.2733 0.8110 0.034 Uiso 1 1 calc R U . . .
N8 N 0.1198(5) 0.0131(5) 0.7057(5) 0.029(2) Uani 1 1 d . . . . .
H8C H 0.1475 -0.0257 0.7303 0.034 Uiso 1 1 calc R U . . .
H8D H 0.1373 0.0582 0.7261 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0182(6) 0.0052(6) 0.7123(5) 0.027(2) Uani 1 1 d . . . . .
H8A H -0.0010 -0.0435 0.6893 0.033 Uiso 1 1 calc R U . . .
H8B H -0.0119 0.0479 0.6863 0.033 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
Li1 N1 2.051(17) . ?
Li1 N3 2.052(19) . ?
Li1 N5 2.074(17) . ?
Li1 N7 2.10(2) . ?
Li2 N8 2.03(2) . ?
Li2 N2 2.044(18) . ?
Li2 N6 2.062(19) 5_656 ?
Li2 N4 2.094(18) 4_456 ?
Sn1 Pd 2.6880(15) . ?
Sn1 Sn2 3.0577(10) 3_655 ?
Sn1 Sn2 3.0578(10) . ?
Sn1 Sn4 3.1033(10) . ?
Sn1 Sn4 3.1034(10) 3_655 ?
Sn1 Sn3 4.6749(11) . ?
Sn1 Sn3 4.6749(11) 3_655 ?
Sn2 Pd 2.6460(9) . ?
Sn2 Sn3 3.0936(11) . ?
Sn2 Sn4 3.1178(11) 3_655 ?
Sn2 Sn5 3.1321(11) 3_655 ?
Sn2 Sn4 3.9223(12) . ?
Sn3 Pd 2.7191(9) . ?
Sn3 Sn5 3.0654(12) . ?
Sn3 Sn4 3.0756(11) . ?
Sn3 Sn5 3.0952(10) 3_655 ?
Sn4 Pd 2.6747(8) . ?
Sn4 Sn5 3.1133(11) . ?
Sn4 Sn2 3.1178(11) 3_655 ?
Sn5 Pd 2.6398(11) . ?
Sn5 Sn3 3.0953(10) 3_655 ?
Sn5 Sn2 3.1321(11) 3_655 ?
Sn5 Sn5 3.8425(18) 3_655 ?
Pd Sn5 2.6398(11) 3_655 ?
Pd Sn2 2.6459(9) 3_655 ?
Pd Sn4 2.6746(8) 3_655 ?
Pd Sn3 2.7191(9) 3_655 ?
N1 C1 1.471(12) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
C1 C2 1.515(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.443(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N3 C3 1.462(12) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
C3 C4 1.519(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N4 1.458(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N4 Li2 2.094(18) 4_556 ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N5 C5 1.468(14) . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
C5 C6 1.481(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N6 1.474(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N6 Li2 2.062(19) 5_656 ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
N7 C7 1.480(12) . ?
N7 H7C 0.9100 . ?
N7 H7D 0.9100 . ?
C7 C7 1.519(18) 3_656 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C8 1.465(11) . ?
N8 H8C 0.9100 . ?
N8 H8D 0.9100 . ?
C8 C8 1.523(19) 3_556 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Li1 N3 107.4(9) . . ?
N1 Li1 N5 102.6(8) . . ?
N3 Li1 N5 114.0(9) . . ?
N1 Li1 N7 112.6(9) . . ?
N3 Li1 N7 114.1(8) . . ?
N5 Li1 N7 105.7(8) . . ?
N8 Li2 N2 104.3(9) . . ?
N8 Li2 N6 109.0(8) . 5_656 ?
N2 Li2 N6 109.9(8) . 5_656 ?
N8 Li2 N4 106.5(8) . 4_456 ?
N2 Li2 N4 101.9(7) . 4_456 ?
N6 Li2 N4 123.6(10) 5_656 4_456 ?
Pd Sn1 Sn2 54.38(2) . 3_655 ?
Pd Sn1 Sn2 54.38(2) . . ?
Sn2 Sn1 Sn2 108.76(4) 3_655 . ?
Pd Sn1 Sn4 54.44(2) . . ?
Sn2 Sn1 Sn4 60.80(2) 3_655 . ?
Sn2 Sn1 Sn4 79.08(3) . . ?
Pd Sn1 Sn4 54.44(2) . 3_655 ?
Sn2 Sn1 Sn4 79.08(3) 3_655 3_655 ?
Sn2 Sn1 Sn4 60.80(2) . 3_655 ?
Sn4 Sn1 Sn4 108.88(4) . 3_655 ?
Pd Sn1 Sn3 30.357(11) . . ?
Sn2 Sn1 Sn3 75.62(2) 3_655 . ?
Sn2 Sn1 Sn3 40.82(2) . . ?
Sn4 Sn1 Sn3 40.61(2) . . ?
Sn4 Sn1 Sn3 75.85(2) 3_655 . ?
Pd Sn1 Sn3 30.357(11) . 3_655 ?
Sn2 Sn1 Sn3 40.82(2) 3_655 3_655 ?
Sn2 Sn1 Sn3 75.62(2) . 3_655 ?
Sn4 Sn1 Sn3 75.85(2) . 3_655 ?
Sn4 Sn1 Sn3 40.61(2) 3_655 3_655 ?
Sn3 Sn1 Sn3 60.71(2) . 3_655 ?
Pd Sn2 Sn1 55.67(3) . . ?
Pd Sn2 Sn3 55.90(3) . . ?
Sn1 Sn2 Sn3 98.92(3) . . ?
Pd Sn2 Sn4 54.56(2) . 3_655 ?
Sn1 Sn2 Sn4 60.32(2) . 3_655 ?
Sn3 Sn2 Sn4 105.33(3) . 3_655 ?
Pd Sn2 Sn5 53.57(3) . 3_655 ?
Sn1 Sn2 Sn5 104.41(3) . 3_655 ?
Sn3 Sn2 Sn5 59.62(2) . 3_655 ?
Sn4 Sn2 Sn5 59.75(2) 3_655 3_655 ?
Pd Sn2 Sn4 42.792(19) . . ?
Sn1 Sn2 Sn4 50.975(19) . . ?
Sn3 Sn2 Sn4 50.32(2) . . ?
Sn4 Sn2 Sn4 90.91(3) 3_655 . ?
Sn5 Sn2 Sn4 89.42(3) 3_655 . ?
Pd Sn3 Sn5 53.90(2) . . ?
Pd Sn3 Sn4 54.56(2) . . ?
Sn5 Sn3 Sn4 60.92(3) . . ?
Pd Sn3 Sn2 53.69(2) . . ?
Sn5 Sn3 Sn2 107.59(3) . . ?
Sn4 Sn3 Sn2 78.96(3) . . ?
Pd Sn3 Sn5 53.53(2) . 3_655 ?
Sn5 Sn3 Sn5 77.17(3) . 3_655 ?
Sn4 Sn3 Sn5 108.08(3) . 3_655 ?
Sn2 Sn3 Sn5 60.81(2) . 3_655 ?
Pd Sn3 Sn1 29.97(2) . . ?
Sn5 Sn3 Sn1 75.19(2) . . ?
Sn4 Sn3 Sn1 41.059(18) . . ?
Sn2 Sn3 Sn1 40.254(17) . . ?
Sn5 Sn3 Sn1 74.96(2) 3_655 . ?
Pd Sn4 Sn3 55.92(2) . . ?
Pd Sn4 Sn1 54.84(3) . . ?
Sn3 Sn4 Sn1 98.33(3) . . ?
Pd Sn4 Sn5 53.62(3) . . ?
Sn3 Sn4 Sn5 59.38(3) . . ?
Sn1 Sn4 Sn5 103.78(3) . . ?
Pd Sn4 Sn2 53.70(2) . 3_655 ?
Sn3 Sn4 Sn2 104.87(3) . 3_655 ?
Sn1 Sn4 Sn2 58.88(2) . 3_655 ?
Sn5 Sn4 Sn2 60.35(3) . 3_655 ?
Pd Sn4 Sn2 42.23(2) . . ?
Sn3 Sn4 Sn2 50.72(2) . . ?
Sn1 Sn4 Sn2 49.949(19) . . ?
Sn5 Sn4 Sn2 89.11(3) . . ?
Sn2 Sn4 Sn2 89.08(3) 3_655 . ?
Pd Sn5 Sn3 56.33(2) . . ?
Pd Sn5 Sn3 55.93(2) . 3_655 ?
Sn3 Sn5 Sn3 100.17(3) . 3_655 ?
Pd Sn5 Sn4 54.66(3) . . ?
Sn3 Sn5 Sn4 59.70(3) . . ?
Sn3 Sn5 Sn4 105.40(3) 3_655 . ?
Pd Sn5 Sn2 53.75(2) . 3_655 ?
Sn3 Sn5 Sn2 104.77(3) . 3_655 ?
Sn3 Sn5 Sn2 59.57(2) 3_655 3_655 ?
Sn4 Sn5 Sn2 59.90(2) . 3_655 ?
Pd Sn5 Sn5 43.30(3) . 3_655 ?
Sn3 Sn5 Sn5 51.76(3) . 3_655 ?
Sn3 Sn5 Sn5 51.06(2) 3_655 3_655 ?
Sn4 Sn5 Sn5 91.17(3) . 3_655 ?
Sn2 Sn5 Sn5 90.29(2) 3_655 3_655 ?
Sn5 Pd Sn5 93.41(5) . 3_655 ?
Sn5 Pd Sn2 72.68(3) . 3_655 ?
Sn5 Pd Sn2 140.17(3) 3_655 3_655 ?
Sn5 Pd Sn2 140.17(3) . . ?
Sn5 Pd Sn2 72.68(3) 3_655 . ?
Sn2 Pd Sn2 139.90(6) 3_655 . ?
Sn5 Pd Sn4 140.05(3) . 3_655 ?
Sn5 Pd Sn4 71.72(3) 3_655 3_655 ?
Sn2 Pd Sn4 94.98(3) 3_655 3_655 ?
Sn2 Pd Sn4 71.74(3) . 3_655 ?
Sn5 Pd Sn4 71.72(3) . . ?
Sn5 Pd Sn4 140.05(3) 3_655 . ?
Sn2 Pd Sn4 71.74(3) 3_655 . ?
Sn2 Pd Sn4 94.98(3) . . ?
Sn4 Pd Sn4 141.44(6) 3_655 . ?
Sn5 Pd Sn1 133.30(3) . . ?
Sn5 Pd Sn1 133.30(3) 3_655 . ?
Sn2 Pd Sn1 69.95(3) 3_655 . ?
Sn2 Pd Sn1 69.95(3) . . ?
Sn4 Pd Sn1 70.72(3) 3_655 . ?
Sn4 Pd Sn1 70.72(3) . . ?
Sn5 Pd Sn3 69.76(3) . . ?
Sn5 Pd Sn3 70.54(3) 3_655 . ?
Sn2 Pd Sn3 132.43(3) 3_655 . ?
Sn2 Pd Sn3 70.41(2) . . ?
Sn4 Pd Sn3 132.59(3) 3_655 . ?
Sn4 Pd Sn3 69.53(2) . . ?
Sn1 Pd Sn3 119.67(3) . . ?
Sn5 Pd Sn3 70.55(3) . 3_655 ?
Sn5 Pd Sn3 69.76(3) 3_655 3_655 ?
Sn2 Pd Sn3 70.41(2) 3_655 3_655 ?
Sn2 Pd Sn3 132.43(3) . 3_655 ?
Sn4 Pd Sn3 69.53(2) 3_655 3_655 ?
Sn4 Pd Sn3 132.59(3) . 3_655 ?
Sn1 Pd Sn3 119.67(3) . 3_655 ?
Sn3 Pd Sn3 120.66(5) . 3_655 ?
C1 N1 Li1 122.0(8) . . ?
C1 N1 H1C 106.8 . . ?
Li1 N1 H1C 106.8 . . ?
C1 N1 H1D 106.8 . . ?
Li1 N1 H1D 106.8 . . ?
H1C N1 H1D 106.7 . . ?
N1 C1 C2 114.6(8) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
N2 C2 C1 115.9(9) . . ?
N2 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
N2 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C2 N2 Li2 121.2(8) . . ?
C2 N2 H2C 107.0 . . ?
Li2 N2 H2C 107.0 . . ?
C2 N2 H2D 107.0 . . ?
Li2 N2 H2D 107.0 . . ?
H2C N2 H2D 106.8 . . ?
C3 N3 Li1 114.9(8) . . ?
C3 N3 H3C 108.5 . . ?
Li1 N3 H3C 108.5 . . ?
C3 N3 H3D 108.5 . . ?
Li1 N3 H3D 108.5 . . ?
H3C N3 H3D 107.5 . . ?
N3 C3 C4 115.4(8) . . ?
N3 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
N3 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
N4 C4 C3 116.3(9) . . ?
N4 C4 H4A 108.2 . . ?
C3 C4 H4A 108.2 . . ?
N4 C4 H4B 108.2 . . ?
C3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C4 N4 Li2 121.8(8) . 4_556 ?
C4 N4 H4C 106.9 . . ?
Li2 N4 H4C 106.9 4_556 . ?
C4 N4 H4D 106.9 . . ?
Li2 N4 H4D 106.9 4_556 . ?
H4C N4 H4D 106.7 . . ?
C5 N5 Li1 114.9(8) . . ?
C5 N5 H5C 108.5 . . ?
Li1 N5 H5C 108.5 . . ?
C5 N5 H5D 108.5 . . ?
Li1 N5 H5D 108.5 . . ?
H5C N5 H5D 107.5 . . ?
N5 C5 C6 112.8(9) . . ?
N5 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N5 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N6 C6 C5 111.3(9) . . ?
N6 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N6 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 N6 Li2 125.6(9) . 5_656 ?
C6 N6 H6C 105.9 . . ?
Li2 N6 H6C 105.9 5_656 . ?
C6 N6 H6D 105.9 . . ?
Li2 N6 H6D 105.9 5_656 . ?
H6C N6 H6D 106.3 . . ?
C7 N7 Li1 125.1(8) . . ?
C7 N7 H7C 106.1 . . ?
Li1 N7 H7C 106.1 . . ?
C7 N7 H7D 106.1 . . ?
Li1 N7 H7D 106.1 . . ?
H7C N7 H7D 106.3 . . ?
N7 C7 C7 113.1(7) . 3_656 ?
N7 C7 H7A 109.0 . . ?
C7 C7 H7A 109.0 3_656 . ?
N7 C7 H7B 109.0 . . ?
C7 C7 H7B 109.0 3_656 . ?
H7A C7 H7B 107.8 . . ?
C8 N8 Li2 114.7(8) . . ?
C8 N8 H8C 108.6 . . ?
Li2 N8 H8C 108.6 . . ?
C8 N8 H8D 108.6 . . ?
Li2 N8 H8D 108.6 . . ?
H8C N8 H8D 107.6 . . ?
N8 C8 C8 114.8(10) . 3_556 ?
N8 C8 H8A 108.6 . . ?
C8 C8 H8A 108.6 3_556 . ?
N8 C8 H8B 108.6 . . ?
C8 C8 H8B 108.6 3_556 . ?
H8A C8 H8B 107.6 . . ?

_refine_diff_density_max         1.682
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.234

