#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304216.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4304216
loop_
_publ_author_name
'F. Sanem Kocak'
'Peter Zavalij'
'Yiu-Fai Lam'
'Bryan W. Eichhorn'
_publ_section_title
;
Solution Dynamics and Gas-Phase Chemistry of Pd2@Sn184-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3515
_journal_page_last               3520
_journal_paper_doi               10.1021/ic701699d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '4(C18 H36 K N2 O6), (Pd2 Sn18), 3(C2 H8 N2)'
_chemical_formula_sum            'C78 H168 K4 N14 O24 Pd2 Sn18'
_chemical_formula_weight         4191.88
_chemical_name_common            'Pd2Sn18 cluster'
_chemical_name_systematic
;
Pd2Sn18 cluster
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                115.2830(10)
_cell_angle_beta                 98.2450(10)
_cell_angle_gamma                100.8710(10)
_cell_formula_units_Z            1
_cell_length_a                   14.7979(9)
_cell_length_b                   15.8742(10)
_cell_length_c                   15.9343(10)
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.3
_cell_volume                     3216.3(3)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      610,610,610
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_measurement_specimen_support 'cactus needle'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0581113
_diffrn_orient_matrix_UB_12      -0.0007480
_diffrn_orient_matrix_UB_13      0.0251934
_diffrn_orient_matrix_UB_21      -0.0346691
_diffrn_orient_matrix_UB_22      -0.0629914
_diffrn_orient_matrix_UB_23      -0.0581220
_diffrn_orient_matrix_UB_31      0.0218601
_diffrn_orient_matrix_UB_32      -0.0359940
_diffrn_orient_matrix_UB_33      0.0336386
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24835
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.885
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1994
_exptl_crystal_id                'Pd2Sn18 cluster redone on InorgChem request'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         11311
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.01P)²+30.9P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                7146
_reflns_number_total             11311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701699d-file003.cif
_cod_data_source_block           1544
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304216
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_measurement_total_frames-ccd 1830
_diffrn_measurement_frame_time-ccd 30
_diffrn_measurement_total_time-ccd 18.1
_diffrn_detector_distance-ccd    5.5
_diffrn_measurement_frame_size-ccd 512
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.40461(5) 0.49121(5) 0.42101(5) 0.02394(18) Uani 1 1 d . . .
Sn1 Sn 0.34138(6) 0.48183(5) 0.23788(5) 0.03485(19) Uani 1 1 d . . .
Sn2 Sn 0.24736(5) 0.56824(5) 0.39716(6) 0.03450(19) Uani 1 1 d . . .
Sn3 Sn 0.22460(5) 0.35351(5) 0.30194(6) 0.0360(2) Uani 1 1 d . . .
Sn4 Sn 0.56168(5) 0.51554(5) 0.33758(5) 0.03144(18) Uani 1 1 d . . .
Sn5 Sn 0.45097(5) 0.67193(5) 0.41740(5) 0.03135(18) Uani 1 1 d . . .
Sn6 Sn 0.41240(5) 0.65750(5) 0.59695(5) 0.03140(18) Uani 1 1 d . . .
Sn7 Sn 0.26203(5) 0.46375(5) 0.51976(5) 0.03288(19) Uani 1 1 d . . .
Sn8 Sn 0.37741(5) 0.31863(5) 0.44285(5) 0.03056(18) Uani 1 1 d . . .
Sn9 Sn 0.41298(5) 0.32142(5) 0.25712(5) 0.03123(19) Uani 1 1 d . . .
K1 K 0.24464(15) 0.80163(15) 0.05360(15) 0.0254(5) Uani 1 1 d . . .
N1A N 0.3760(6) 0.9800(6) 0.2211(6) 0.043(2) Uani 1 1 d U . .
C11A C 0.4485(8) 1.0281(8) 0.1898(10) 0.060(3) Uani 1 1 d U . .
H11A H 0.5013 1.0746 0.2463 0.072 Uiso 1 1 calc R . .
H11B H 0.4204 1.0655 0.1623 0.072 Uiso 1 1 calc R . .
C12A C 0.4877(8) 0.9586(9) 0.1166(9) 0.054(3) Uani 1 1 d U . .
H12A H 0.5412 0.9952 0.1038 0.064 Uiso 1 1 calc R . .
H12B H 0.5121 0.9176 0.1416 0.064 Uiso 1 1 calc RD . .
O13A O 0.4168(5) 0.9001(6) 0.0320(6) 0.0448(19) Uani 1 1 d U . .
C14A C 0.4536(8) 0.8373(9) -0.0400(9) 0.047(3) Uani 1 1 d U . .
H14A H 0.4799 0.7951 -0.0181 0.057 Uiso 1 1 calc R . .
H14B H 0.5053 0.8758 -0.0530 0.057 Uiso 1 1 calc R . .
C15A C 0.3761(9) 0.7775(10) -0.1277(9) 0.054(3) Uani 1 1 d U . .
H15A H 0.3486 0.8204 -0.1474 0.065 Uiso 1 1 calc R . .
H15B H 0.4023 0.7375 -0.1800 0.065 Uiso 1 1 calc R . .
O16A O 0.3037(5) 0.7162(5) -0.1141(5) 0.0419(18) Uani 1 1 d U . .
C17A C 0.2383(8) 0.6469(9) -0.2001(8) 0.047(3) Uani 1 1 d U . .
H17A H 0.2724 0.6109 -0.2464 0.057 Uiso 1 1 calc R . .
H17B H 0.2027 0.6796 -0.2282 0.057 Uiso 1 1 calc R . .
C18A C 0.1710(9) 0.5782(8) -0.1818(8) 0.050(3) Uani 1 1 d U . .
H18A H 0.1271 0.5285 -0.2440 0.060 Uiso 1 1 calc R . .
H18B H 0.2079 0.5445 -0.1563 0.060 Uiso 1 1 calc R . .
C21A C 0.3204(8) 1.0467(7) 0.2660(8) 0.043(3) Uani 1 1 d U . .
H21A H 0.3647 1.1116 0.3103 0.051 Uiso 1 1 calc R . .
H21B H 0.2863 1.0236 0.3047 0.051 Uiso 1 1 calc RD . .
C22A C 0.2500(8) 1.0563(7) 0.1964(8) 0.043(3) Uani 1 1 d U . .
H22A H 0.2210 1.1081 0.2312 0.051 Uiso 1 1 calc R . .
H22B H 0.2822 1.0743 0.1537 0.051 Uiso 1 1 calc R . .
O23A O 0.1785(5) 0.9668(5) 0.1412(5) 0.0350(17) Uani 1 1 d U . .
C24A C 0.1033(8) 0.9739(8) 0.0829(8) 0.039(3) Uani 1 1 d U . .
H24A H 0.1272 0.9932 0.0370 0.047 Uiso 1 1 calc R . .
H24B H 0.0756 1.0244 0.1231 0.047 Uiso 1 1 calc R . .
C25A C 0.0293(8) 0.8800(8) 0.0299(7) 0.040(3) Uani 1 1 d U . .
H25A H 0.0080 0.8584 0.0754 0.048 Uiso 1 1 calc R . .
H25B H -0.0263 0.8869 -0.0067 0.048 Uiso 1 1 calc R . .
O26A O 0.0680(5) 0.8101(5) -0.0343(5) 0.0418(19) Uani 1 1 d U . .
C27A C -0.0026(8) 0.7194(9) -0.0897(9) 0.062(4) Uani 1 1 d U . .
H27A H -0.0583 0.7282 -0.1243 0.074 Uiso 1 1 calc R . .
H27B H -0.0241 0.6937 -0.0470 0.074 Uiso 1 1 calc R . .
C28A C 0.0387(9) 0.6485(9) -0.1609(9) 0.060(3) Uani 1 1 d U . .
H28A H -0.0132 0.5893 -0.2058 0.072 Uiso 1 1 calc R . .
H28B H 0.0654 0.6779 -0.1988 0.072 Uiso 1 1 calc R . .
C31A C 0.4199(9) 0.9516(9) 0.2893(9) 0.063(3) Uani 1 1 d U . .
H31A H 0.4544 1.0111 0.3497 0.076 Uiso 1 1 calc R . .
H31B H 0.4675 0.9186 0.2631 0.076 Uiso 1 1 calc RD . .
C32A C 0.3536(10) 0.8868(10) 0.3122(8) 0.063(3) Uani 1 1 d U . .
H32A H 0.3897 0.8726 0.3594 0.075 Uiso 1 1 calc R . .
H32B H 0.3073 0.9199 0.3413 0.075 Uiso 1 1 calc RD . .
O33A O 0.3040(6) 0.7984(6) 0.2281(5) 0.050(2) Uani 1 1 d U . .
C34A C 0.2353(10) 0.7373(11) 0.2449(9) 0.065(3) Uani 1 1 d U . .
H34A H 0.1807 0.7646 0.2560 0.078 Uiso 1 1 calc R . .
H34B H 0.2629 0.7337 0.3033 0.078 Uiso 1 1 calc R . .
C35A C 0.2026(10) 0.6411(10) 0.1646(10) 0.064(4) Uani 1 1 d U . .
H35A H 0.2576 0.6146 0.1525 0.077 Uiso 1 1 calc R . .
H35B H 0.1583 0.5983 0.1803 0.077 Uiso 1 1 calc R . .
O36A O 0.1559(6) 0.6412(6) 0.0805(6) 0.054(2) Uani 1 1 d U . .
C37A C 0.1373(10) 0.5529(9) -0.0028(10) 0.063(3) Uani 1 1 d U . .
H37A H 0.1082 0.4988 0.0090 0.076 Uiso 1 1 calc R . .
H37B H 0.1977 0.5436 -0.0199 0.076 Uiso 1 1 calc R . .
C38A C 0.0718(9) 0.5520(9) -0.0836(10) 0.062(3) Uani 1 1 d U . .
H38A H 0.0515 0.4857 -0.1383 0.075 Uiso 1 1 calc R . .
H38B H 0.0143 0.5678 -0.0633 0.075 Uiso 1 1 calc R . .
N2A N 0.1140(7) 0.6203(6) -0.1156(7) 0.043(2) Uani 1 1 d U . .
K2 K 0.83713(16) 0.93273(15) 0.28784(15) 0.0277(5) Uani 1 1 d . . .
N1B N 0.8281(7) 0.7448(6) 0.2929(7) 0.047(2) Uani 1 1 d U . .
C11B C 0.7920(9) 0.7514(9) 0.3747(10) 0.061(3) Uani 1 1 d U . .
H11C H 0.8444 0.7921 0.4333 0.073 Uiso 1 1 calc R . .
H11D H 0.7740 0.6855 0.3691 0.073 Uiso 1 1 calc R . .
C12B C 0.7091(9) 0.7914(10) 0.3880(10) 0.064(3) Uani 1 1 d U . .
H12C H 0.6563 0.7524 0.3295 0.076 Uiso 1 1 calc RD . .
H12D H 0.6873 0.7865 0.4421 0.076 Uiso 1 1 calc R . .
O13B O 0.7324(5) 0.8903(6) 0.4071(6) 0.045(2) Uani 1 1 d U . .
C14B C 0.6529(9) 0.9283(11) 0.4159(10) 0.061(3) Uani 1 1 d U . .
H14C H 0.6244 0.9182 0.4645 0.073 Uiso 1 1 calc R . .
H14D H 0.6043 0.8935 0.3538 0.073 Uiso 1 1 calc RD . .
C15B C 0.6819(9) 1.0323(10) 0.4443(10) 0.060(3) Uani 1 1 d U . .
H15C H 0.6264 1.0585 0.4532 0.072 Uiso 1 1 calc R . .
H15D H 0.7308 1.0669 0.5062 0.072 Uiso 1 1 calc R . .
O16B O 0.7189(6) 1.0484(6) 0.3739(5) 0.050(2) Uani 1 1 d U . .
C17B C 0.7535(10) 1.1499(9) 0.4035(9) 0.060(3) Uani 1 1 d U . .
H17C H 0.8122 1.1788 0.4561 0.072 Uiso 1 1 calc R . .
H17D H 0.7053 1.1831 0.4274 0.072 Uiso 1 1 calc R . .
C18B C 0.7738(11) 1.1629(9) 0.3212(9) 0.065(3) Uani 1 1 d U . .
H18C H 0.7154 1.1308 0.2680 0.077 Uiso 1 1 calc R . .
H18D H 0.7908 1.2331 0.3400 0.077 Uiso 1 1 calc R . .
C21B C 0.9203(9) 0.7282(8) 0.3029(9) 0.056(3) Uani 1 1 d U . .
H21C H 0.9345 0.7026 0.2392 0.068 Uiso 1 1 calc R . .
H21D H 0.9182 0.6777 0.3240 0.068 Uiso 1 1 calc R . .
C22B C 0.9991(9) 0.8157(9) 0.3718(9) 0.052(3) Uani 1 1 d U . .
H22C H 0.9865 0.8414 0.4362 0.062 Uiso 1 1 calc R . .
H22D H 1.0595 0.7977 0.3765 0.062 Uiso 1 1 calc R . .
O23B O 1.0080(5) 0.8882(5) 0.3419(5) 0.0427(19) Uani 1 1 d U . .
C24B C 1.0881(8) 0.9704(8) 0.4001(8) 0.046(3) Uani 1 1 d U . .
H24C H 1.1469 0.9494 0.4018 0.055 Uiso 1 1 calc R . .
H24D H 1.0812 1.0025 0.4665 0.055 Uiso 1 1 calc R . .
C25B C 1.0947(8) 1.0396(9) 0.3600(9) 0.052(3) Uani 1 1 d U . .
H25C H 1.1549 1.0923 0.3947 0.063 Uiso 1 1 calc R . .
H25D H 1.0948 1.0056 0.2915 0.063 Uiso 1 1 calc R . .
O26B O 1.0172(5) 1.0789(5) 0.3691(5) 0.0393(18) Uani 1 1 d U . .
C27B C 1.0263(10) 1.1544(9) 0.3397(9) 0.062(3) Uani 1 1 d U . .
H27C H 1.0312 1.1277 0.2724 0.074 Uiso 1 1 calc R . .
H27D H 1.0846 1.2078 0.3807 0.074 Uiso 1 1 calc R . .
C28B C 0.9424(11) 1.1917(9) 0.3483(10) 0.066(3) Uani 1 1 d U . .
H28C H 0.9384 1.2166 0.4158 0.080 Uiso 1 1 calc R . .
H28D H 0.9530 1.2476 0.3347 0.080 Uiso 1 1 calc R . .
C31B C 0.7611(10) 0.6672(8) 0.2033(10) 0.066(4) Uani 1 1 d U . .
H31C H 0.6955 0.6702 0.2073 0.079 Uiso 1 1 calc R . .
H31D H 0.7661 0.6037 0.1974 0.079 Uiso 1 1 calc R . .
C32B C 0.7772(10) 0.6726(8) 0.1151(9) 0.064(4) Uani 1 1 d U . .
H32C H 0.8433 0.6719 0.1113 0.077 Uiso 1 1 calc R . .
H32D H 0.7335 0.6154 0.0576 0.077 Uiso 1 1 calc R . .
O33B O 0.7613(5) 0.7586(5) 0.1171(5) 0.0440(19) Uani 1 1 d U . .
C34B C 0.7635(9) 0.7626(9) 0.0310(8) 0.056(3) Uani 1 1 d U . .
H34C H 0.7195 0.7028 -0.0235 0.067 Uiso 1 1 calc R . .
H34D H 0.8285 0.7665 0.0213 0.067 Uiso 1 1 calc R . .
C35B C 0.7353(9) 0.8485(9) 0.0341(9) 0.061(4) Uani 1 1 d U . .
H35C H 0.7307 0.8470 -0.0292 0.073 Uiso 1 1 calc R . .
H35D H 0.6719 0.8463 0.0476 0.073 Uiso 1 1 calc R . .
O36B O 0.8014(5) 0.9345(5) 0.1048(5) 0.0409(18) Uani 1 1 d U . .
C37B C 0.7695(9) 1.0156(9) 0.1145(8) 0.051(3) Uani 1 1 d U . .
H37C H 0.7096 1.0121 0.1353 0.061 Uiso 1 1 calc R . .
H37D H 0.7569 1.0160 0.0520 0.061 Uiso 1 1 calc R . .
C38B C 0.8428(9) 1.1047(8) 0.1860(8) 0.052(3) Uani 1 1 d U . .
H38C H 0.8286 1.1605 0.1797 0.062 Uiso 1 1 calc R . .
H38D H 0.9051 1.1004 0.1714 0.062 Uiso 1 1 calc R . .
N2B N 0.8507(8) 1.1238(6) 0.2870(7) 0.045(2) Uani 1 1 d U . .
N1C N 0.9942(17) 0.5837(15) 0.4429(14) 0.056(4) Uani 0.65(2) 1 d PDU A 1
H1C1 H 1.0459 0.6301 0.4886 0.084 Uiso 0.65(2) 1 calc PR A 1
H1C2 H 0.9409 0.6030 0.4528 0.084 Uiso 0.65(2) 1 calc PR A 1
C2C C 0.9850(13) 0.4812(12) 0.4486(13) 0.040(4) Uani 0.65(2) 1 d PDU . 1
H2C1 H 0.9189 0.4387 0.4218 0.049 Uiso 0.65(2) 1 calc PR A 1
H2C2 H 1.0279 0.4454 0.4155 0.049 Uiso 0.65(2) 1 calc PR A 1
N1D N 0.981(3) 0.550(3) 0.413(3) 0.056(4) Uani 0.35(2) 1 d PDU A 2
H1D1 H 1.0321 0.5789 0.3992 0.084 Uiso 0.35(2) 1 calc PR A 2
H1D2 H 0.9357 0.5812 0.4144 0.084 Uiso 0.35(2) 1 calc PR A 2
C2D C 1.015(2) 0.554(3) 0.518(2) 0.040(4) Uani 0.35(2) 1 d PDU . 2
H2D1 H 1.0847 0.5818 0.5462 0.049 Uiso 0.35(2) 1 calc PR A 2
H2D2 H 0.9805 0.5881 0.5644 0.049 Uiso 0.35(2) 1 calc PR A 2
N1E N 0.4257(12) 0.5578(11) -0.0787(11) 0.082(5) Uani 0.751(11) 1 d PDU B 1
H1E1 H 0.4392 0.5753 -0.1240 0.123 Uiso 0.751(11) 1 calc PR B 1
H1E2 H 0.3678 0.5652 -0.0696 0.123 Uiso 0.751(11) 1 calc PR B 1
C2E C 0.4954(14) 0.6167(16) 0.0076(14) 0.081(5) Uani 0.751(11) 1 d PDU B 1
H2E1 H 0.5334 0.6748 0.0069 0.097 Uiso 0.751(11) 1 calc PR B 1
H2E2 H 0.5385 0.5805 0.0205 0.097 Uiso 0.751(11) 1 calc PR B 1
C3E C 0.4332(15) 0.6459(18) 0.0852(17) 0.099(6) Uani 0.751(11) 1 d PDU B 1
H3E1 H 0.3981 0.6891 0.0744 0.118 Uiso 0.751(11) 1 calc PR B 1
H3E2 H 0.3853 0.5861 0.0719 0.118 Uiso 0.751(11) 1 calc PR B 1
N4E N 0.4804(13) 0.6909(14) 0.1808(13) 0.100(6) Uani 0.751(11) 1 d PDU B 1
H4E1 H 0.5291 0.7426 0.1934 0.149 Uiso 0.751(11) 1 calc PR B 1
H4E2 H 0.5039 0.6482 0.1949 0.149 Uiso 0.751(11) 1 calc PR B 1
N1F N 0.6182(19) 0.825(2) 0.1774(16) 0.036(8) Uani 0.249(11) 1 d PDU B 2
H1F1 H 0.6710 0.8135 0.2020 0.055 Uiso 0.249(11) 1 calc PR B 2
H1F2 H 0.6147 0.8848 0.2186 0.055 Uiso 0.249(11) 1 calc PRD B 2
C2F C 0.537(2) 0.755(2) 0.164(2) 0.078(10) Uani 0.249(11) 1 d PDU B 2
H2F1 H 0.4815 0.7808 0.1686 0.094 Uiso 0.249(11) 1 calc PRD B 2
H2F2 H 0.5473 0.7333 0.2142 0.094 Uiso 0.249(11) 1 calc PRD B 2
C3F C 0.520(3) 0.666(3) 0.060(3) 0.080(10) Uani 0.249(11) 1 d PDU B 2
H3F1 H 0.5449 0.6919 0.0193 0.096 Uiso 0.249(11) 1 calc PR B 2
H3F2 H 0.5592 0.6234 0.0667 0.096 Uiso 0.249(11) 1 calc PR B 2
N4F N 0.428(3) 0.608(3) 0.013(3) 0.099(6) Uani 0.249(11) 1 d PDU B 2
H4F1 H 0.4102 0.5689 0.0392 0.148 Uiso 0.249(11) 1 calc PR B 2
H4F2 H 0.4247 0.5714 -0.0502 0.148 Uiso 0.249(11) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
K K 0.2009 0.2494 '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'
Pd Pd -0.9988 1.0072 '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'
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
Sn5 Pd1 Sn1 64.79(3) . . ?
Sn5 Pd1 Sn8 173.30(4) . . ?
Sn1 Pd1 Sn8 121.06(3) . . ?
Sn5 Pd1 Sn2 64.33(3) . . ?
Sn1 Pd1 Sn2 63.08(3) . . ?
Sn8 Pd1 Sn2 120.50(3) . . ?
Sn5 Pd1 Sn3 117.84(3) . . ?
Sn1 Pd1 Sn3 63.50(3) . . ?
Sn8 Pd1 Sn3 68.79(3) . . ?
Sn2 Pd1 Sn3 62.99(3) . . ?
Sn5 Pd1 Sn4 66.60(3) . . ?
Sn1 Pd1 Sn4 68.90(3) . . ?
Sn8 Pd1 Sn4 111.52(3) . . ?
Sn2 Pd1 Sn4 121.72(3) . . ?
Sn3 Pd1 Sn4 120.14(3) . . ?
Sn5 Pd1 Sn9 117.76(3) . . ?
Sn1 Pd1 Sn9 64.07(3) . . ?
Sn8 Pd1 Sn9 65.16(3) . . ?
Sn2 Pd1 Sn9 116.83(3) . . ?
Sn3 Pd1 Sn9 64.07(3) . . ?
Sn4 Pd1 Sn9 63.66(3) . . ?
Sn5 Pd1 Sn7 116.79(3) . . ?
Sn1 Pd1 Sn7 117.43(3) . . ?
Sn8 Pd1 Sn7 64.42(3) . . ?
Sn2 Pd1 Sn7 64.33(3) . . ?
Sn3 Pd1 Sn7 63.97(3) . . ?
Sn4 Pd1 Sn7 173.48(4) . . ?
Sn9 Pd1 Sn7 116.84(3) . . ?
Sn5 Pd1 Sn6 65.22(3) . . ?
Sn1 Pd1 Sn6 121.54(3) . . ?
Sn8 Pd1 Sn6 111.26(3) . . ?
Sn2 Pd1 Sn6 69.29(3) . . ?
Sn3 Pd1 Sn6 120.12(3) . . ?
Sn4 Pd1 Sn6 114.77(3) . . ?
Sn9 Pd1 Sn6 173.77(4) . . ?
Sn7 Pd1 Sn6 63.97(3) . . ?
Pd1 Sn1 Sn2 58.64(3) . . ?
Pd1 Sn1 Sn3 58.47(3) . . ?
Sn2 Sn1 Sn3 59.86(3) . . ?
Pd1 Sn1 Sn9 58.24(2) . . ?
Sn2 Sn1 Sn9 108.31(3) . . ?
Sn3 Sn1 Sn9 60.44(2) . . ?
Pd1 Sn1 Sn5 57.35(2) . . ?
Sn2 Sn1 Sn5 60.34(3) . . ?
Sn3 Sn1 Sn5 107.48(3) . . ?
Sn9 Sn1 Sn5 106.84(3) . . ?
Pd1 Sn1 Sn4 55.80(2) . . ?
Sn2 Sn1 Sn4 106.99(3) . . ?
Sn3 Sn1 Sn4 105.41(3) . . ?
Sn9 Sn1 Sn4 57.60(2) . . ?
Sn5 Sn1 Sn4 59.71(2) . . ?
Pd1 Sn2 Sn1 58.27(3) . . ?
Pd1 Sn2 Sn3 58.54(2) . . ?
Sn1 Sn2 Sn3 60.38(3) . . ?
Pd1 Sn2 Sn5 57.40(2) . . ?
Sn1 Sn2 Sn5 60.77(3) . . ?
Sn3 Sn2 Sn5 108.23(3) . . ?
Pd1 Sn2 Sn7 57.94(2) . . ?
Sn1 Sn2 Sn7 108.06(3) . . ?
Sn3 Sn2 Sn7 60.33(2) . . ?
Sn5 Sn2 Sn7 105.97(3) . . ?
Pd1 Sn2 Sn6 55.46(2) . . ?
Sn1 Sn2 Sn6 106.00(3) . . ?
Sn3 Sn2 Sn6 105.22(3) . . ?
Sn5 Sn2 Sn6 58.37(2) . . ?
Sn7 Sn2 Sn6 57.48(2) . . ?
Pd1 Sn3 Sn2 58.47(2) . . ?
Pd1 Sn3 Sn1 58.03(3) . . ?
Sn2 Sn3 Sn1 59.76(2) . . ?
Pd1 Sn3 Sn7 58.08(2) . . ?
Sn2 Sn3 Sn7 60.80(2) . . ?
Sn1 Sn3 Sn7 107.94(3) . . ?
Pd1 Sn3 Sn9 58.02(2) . . ?
Sn2 Sn3 Sn9 108.03(3) . . ?
Sn1 Sn3 Sn9 60.21(2) . . ?
Sn7 Sn3 Sn9 107.06(3) . . ?
Pd1 Sn3 Sn8 55.45(2) . . ?
Sn2 Sn3 Sn8 105.74(3) . . ?
Sn1 Sn3 Sn8 105.49(3) . . ?
Sn7 Sn3 Sn8 58.15(2) . . ?
Sn9 Sn3 Sn8 58.76(2) . . ?
Pd1 Sn4 Sn9 58.17(2) . . ?
Pd1 Sn4 Sn7 105.65(3) . 2_666 ?
Sn9 Sn4 Sn7 113.01(3) . 2_666 ?
Pd1 Sn4 Sn5 56.19(2) . . ?
Sn9 Sn4 Sn5 104.93(3) . . ?
Sn7 Sn4 Sn5 115.89(3) 2_666 . ?
Pd1 Sn4 Sn8 72.16(3) . 2_666 ?
Sn9 Sn4 Sn8 125.35(3) . 2_666 ?
Sn7 Sn4 Sn8 58.37(2) 2_666 2_666 ?
Sn5 Sn4 Sn8 57.58(2) . 2_666 ?
Pd1 Sn4 Sn1 55.30(2) . . ?
Sn9 Sn4 Sn1 57.85(2) . . ?
Sn7 Sn4 Sn1 160.88(3) 2_666 . ?
Sn5 Sn4 Sn1 57.14(2) . . ?
Sn8 Sn4 Sn1 111.16(3) 2_666 . ?
Pd1 Sn5 Sn2 58.27(2) . . ?
Pd1 Sn5 Sn1 57.86(2) . . ?
Sn2 Sn5 Sn1 58.89(2) . . ?
Pd1 Sn5 Sn8 74.90(3) . 2_666 ?
Sn2 Sn5 Sn8 122.95(3) . 2_666 ?
Sn1 Sn5 Sn8 121.06(3) . 2_666 ?
Pd1 Sn5 Sn6 57.93(2) . . ?
Sn2 Sn5 Sn6 64.48(2) . . ?
Sn1 Sn5 Sn6 109.29(3) . . ?
Sn8 Sn5 Sn6 63.72(2) 2_666 . ?
Pd1 Sn5 Sn4 57.21(2) . . ?
Sn2 Sn5 Sn4 108.56(3) . . ?
Sn1 Sn5 Sn4 63.15(2) . . ?
Sn8 Sn5 Sn4 62.29(2) 2_666 . ?
Sn6 Sn5 Sn4 102.29(3) . . ?
Pd1 Sn6 Sn7 58.01(3) . . ?
Pd1 Sn6 Sn9 105.06(3) . 2_666 ?
Sn7 Sn6 Sn9 112.33(3) . 2_666 ?
Pd1 Sn6 Sn5 56.85(2) . . ?
Sn7 Sn6 Sn5 105.23(3) . . ?
Sn9 Sn6 Sn5 116.18(3) 2_666 . ?
Pd1 Sn6 Sn8 71.61(3) . 2_666 ?
Sn7 Sn6 Sn8 124.60(3) . 2_666 ?
Sn9 Sn6 Sn8 58.53(2) 2_666 2_666 ?
Sn5 Sn6 Sn8 57.74(2) . 2_666 ?
Pd1 Sn6 Sn2 55.25(2) . . ?
Sn7 Sn6 Sn2 57.83(2) . . ?
Sn9 Sn6 Sn2 160.22(3) 2_666 . ?
Sn5 Sn6 Sn2 57.15(2) . . ?
Sn8 Sn6 Sn2 110.82(3) 2_666 . ?
Pd1 Sn7 Sn3 57.95(3) . . ?
Pd1 Sn7 Sn6 58.03(2) . . ?
Sn3 Sn7 Sn6 109.72(3) . . ?
Pd1 Sn7 Sn8 57.56(2) . . ?
Sn3 Sn7 Sn8 64.11(2) . . ?
Sn6 Sn7 Sn8 101.76(3) . . ?
Pd1 Sn7 Sn2 57.73(2) . . ?
Sn3 Sn7 Sn2 58.87(2) . . ?
Sn6 Sn7 Sn2 64.69(3) . . ?
Sn8 Sn7 Sn2 108.87(3) . . ?
Pd1 Sn7 Sn4 80.74(3) . 2_666 ?
Sn3 Sn7 Sn4 124.84(3) . 2_666 ?
Sn6 Sn7 Sn4 67.30(3) . 2_666 ?
Sn8 Sn7 Sn4 63.15(2) . 2_666 ?
Sn2 Sn7 Sn4 128.06(3) . 2_666 ?
Pd1 Sn8 Sn5 111.72(3) . 2_666 ?
Pd1 Sn8 Sn7 58.02(2) . . ?
Sn5 Sn8 Sn7 118.55(3) 2_666 . ?
Pd1 Sn8 Sn9 57.64(2) . . ?
Sn5 Sn8 Sn9 116.46(3) 2_666 . ?
Sn7 Sn8 Sn9 105.69(3) . . ?
Pd1 Sn8 Sn4 78.53(3) . 2_666 ?
Sn5 Sn8 Sn4 60.13(2) 2_666 2_666 ?
Sn7 Sn8 Sn4 58.48(2) . 2_666 ?
Sn9 Sn8 Sn4 131.99(3) . 2_666 ?
Pd1 Sn8 Sn3 55.75(2) . . ?
Sn5 Sn8 Sn3 167.42(3) 2_666 . ?
Sn7 Sn8 Sn3 57.74(2) . . ?
Sn9 Sn8 Sn3 57.54(2) . . ?
Sn4 Sn8 Sn3 114.27(3) 2_666 . ?
Pd1 Sn8 Sn6 78.45(3) . 2_666 ?
Sn5 Sn8 Sn6 58.53(2) 2_666 2_666 ?
Sn7 Sn8 Sn6 132.46(3) . 2_666 ?
Sn9 Sn8 Sn6 58.02(2) . 2_666 ?
Sn4 Sn8 Sn6 97.48(3) 2_666 2_666 ?
Sn3 Sn8 Sn6 113.79(3) . 2_666 ?
Pd1 Sn9 Sn4 58.17(2) . . ?
Pd1 Sn9 Sn1 57.69(2) . . ?
Sn4 Sn9 Sn1 64.55(3) . . ?
Pd1 Sn9 Sn3 57.91(2) . . ?
Sn4 Sn9 Sn3 109.97(3) . . ?
Sn1 Sn9 Sn3 59.35(2) . . ?
Pd1 Sn9 Sn6 81.10(3) . 2_666 ?
Sn4 Sn9 Sn6 67.34(3) . 2_666 ?
Sn1 Sn9 Sn6 128.09(3) . 2_666 ?
Sn3 Sn9 Sn6 124.93(3) . 2_666 ?
Pd1 Sn9 Sn8 57.20(2) . . ?
Sn4 Sn9 Sn8 101.55(3) . . ?
Sn1 Sn9 Sn8 108.64(3) . . ?
Sn3 Sn9 Sn8 63.70(2) . . ?
Sn6 Sn9 Sn8 63.46(2) 2_666 . ?
O16A K1 O33A 127.8(2) . . ?
O16A K1 O23A 135.0(2) . . ?
O33A K1 O23A 93.1(2) . . ?
O16A K1 O26A 96.6(2) . . ?
O33A K1 O26A 130.7(2) . . ?
O23A K1 O26A 59.4(2) . . ?
O16A K1 O36A 104.3(2) . . ?
O33A K1 O36A 59.7(2) . . ?
O23A K1 O36A 113.6(2) . . ?
O26A K1 O36A 92.7(2) . . ?
O16A K1 O13A 59.8(2) . . ?
O33A K1 O13A 103.4(2) . . ?
O23A K1 O13A 96.7(2) . . ?
O26A K1 O13A 118.8(2) . . ?
O36A K1 O13A 144.9(2) . . ?
O16A K1 N1A 119.2(3) . . ?
O33A K1 N1A 60.7(3) . . ?
O23A K1 N1A 60.8(2) . . ?
O26A K1 N1A 119.4(2) . . ?
O36A K1 N1A 119.5(3) . . ?
O13A K1 N1A 60.1(2) . . ?
O16A K1 N2A 60.4(3) . . ?
O33A K1 N2A 119.0(3) . . ?
O23A K1 N2A 119.9(2) . . ?
O26A K1 N2A 61.3(2) . . ?
O36A K1 N2A 60.3(3) . . ?
O13A K1 N2A 119.6(3) . . ?
N1A K1 N2A 179.3(3) . . ?
C31A N1A C11A 110.8(10) . . ?
C31A N1A C21A 109.8(9) . . ?
C11A N1A C21A 109.0(9) . . ?
C31A N1A K1 108.1(7) . . ?
C11A N1A K1 110.4(7) . . ?
C21A N1A K1 108.7(6) . . ?
N1A C11A C12A 113.2(10) . . ?
N1A C11A H11A 108.9 . . ?
C12A C11A H11A 108.9 . . ?
N1A C11A H11B 108.9 . . ?
C12A C11A H11B 108.9 . . ?
H11A C11A H11B 107.7 . . ?
O13A C12A C11A 109.9(10) . . ?
O13A C12A H12A 109.7 . . ?
C11A C12A H12A 109.7 . . ?
O13A C12A H12B 109.7 . . ?
C11A C12A H12B 109.7 . . ?
H12A C12A H12B 108.2 . . ?
C12A O13A C14A 110.9(9) . . ?
C12A O13A K1 115.1(6) . . ?
C14A O13A K1 113.2(6) . . ?
O13A C14A C15A 108.7(9) . . ?
O13A C14A H14A 109.9 . . ?
C15A C14A H14A 109.9 . . ?
O13A C14A H14B 109.9 . . ?
C15A C14A H14B 109.9 . . ?
H14A C14A H14B 108.3 . . ?
O16A C15A C14A 111.8(10) . . ?
O16A C15A H15A 109.3 . . ?
C14A C15A H15A 109.3 . . ?
O16A C15A H15B 109.3 . . ?
C14A C15A H15B 109.3 . . ?
H15A C15A H15B 107.9 . . ?
C17A O16A C15A 112.7(9) . . ?
C17A O16A K1 120.7(6) . . ?
C15A O16A K1 116.1(7) . . ?
O16A C17A C18A 109.7(9) . . ?
O16A C17A H17A 109.7 . . ?
C18A C17A H17A 109.7 . . ?
O16A C17A H17B 109.7 . . ?
C18A C17A H17B 109.7 . . ?
H17A C17A H17B 108.2 . . ?
N2A C18A C17A 116.4(9) . . ?
N2A C18A H18A 108.2 . . ?
C17A C18A H18A 108.2 . . ?
N2A C18A H18B 108.2 . . ?
C17A C18A H18B 108.2 . . ?
H18A C18A H18B 107.4 . . ?
N1A C21A C22A 113.9(9) . . ?
N1A C21A H21A 108.8 . . ?
C22A C21A H21A 108.8 . . ?
N1A C21A H21B 108.8 . . ?
C22A C21A H21B 108.8 . . ?
H21A C21A H21B 107.7 . . ?
O23A C22A C21A 109.3(9) . . ?
O23A C22A H22A 109.8 . . ?
C21A C22A H22A 109.8 . . ?
O23A C22A H22B 109.8 . . ?
C21A C22A H22B 109.8 . . ?
H22A C22A H22B 108.3 . . ?
C24A O23A C22A 112.4(8) . . ?
C24A O23A K1 115.9(6) . . ?
C22A O23A K1 115.6(6) . . ?
O23A C24A C25A 110.2(8) . . ?
O23A C24A H24A 109.6 . . ?
C25A C24A H24A 109.6 . . ?
O23A C24A H24B 109.6 . . ?
C25A C24A H24B 109.6 . . ?
H24A C24A H24B 108.1 . . ?
O26A C25A C24A 108.8(9) . . ?
O26A C25A H25A 109.9 . . ?
C24A C25A H25A 109.9 . . ?
O26A C25A H25B 109.9 . . ?
C24A C25A H25B 109.9 . . ?
H25A C25A H25B 108.3 . . ?
C27A O26A C25A 110.5(9) . . ?
C27A O26A K1 115.6(6) . . ?
C25A O26A K1 114.0(6) . . ?
O26A C27A C28A 109.3(10) . . ?
O26A C27A H27A 109.8 . . ?
C28A C27A H27A 109.8 . . ?
O26A C27A H27B 109.8 . . ?
C28A C27A H27B 109.8 . . ?
H27A C27A H27B 108.3 . . ?
N2A C28A C27A 113.7(10) . . ?
N2A C28A H28A 108.8 . . ?
C27A C28A H28A 108.8 . . ?
N2A C28A H28B 108.8 . . ?
C27A C28A H28B 108.8 . . ?
H28A C28A H28B 107.7 . . ?
N1A C31A C32A 115.4(10) . . ?
N1A C31A H31A 108.4 . . ?
C32A C31A H31A 108.4 . . ?
N1A C31A H31B 108.4 . . ?
C32A C31A H31B 108.4 . . ?
H31A C31A H31B 107.5 . . ?
O33A C32A C31A 110.9(10) . . ?
O33A C32A H32A 109.5 . . ?
C31A C32A H32A 109.5 . . ?
O33A C32A H32B 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 108.0 . . ?
C34A O33A C32A 113.1(10) . . ?
C34A O33A K1 113.5(7) . . ?
C32A O33A K1 119.4(7) . . ?
O33A C34A C35A 110.9(10) . . ?
O33A C34A H34A 109.5 . . ?
C35A C34A H34A 109.5 . . ?
O33A C34A H34B 109.5 . . ?
C35A C34A H34B 109.5 . . ?
H34A C34A H34B 108.0 . . ?
O36A C35A C34A 111.7(10) . . ?
O36A C35A H35A 109.3 . . ?
C34A C35A H35A 109.3 . . ?
O36A C35A H35B 109.3 . . ?
C34A C35A H35B 109.3 . . ?
H35A C35A H35B 107.9 . . ?
C37A O36A C35A 113.7(10) . . ?
C37A O36A K1 111.3(7) . . ?
C35A O36A K1 114.2(7) . . ?
O36A C37A C38A 110.3(11) . . ?
O36A C37A H37A 109.6 . . ?
C38A C37A H37A 109.6 . . ?
O36A C37A H37B 109.6 . . ?
C38A C37A H37B 109.6 . . ?
H37A C37A H37B 108.1 . . ?
N2A C38A C37A 113.6(10) . . ?
N2A C38A H38A 108.8 . . ?
C37A C38A H38A 108.8 . . ?
N2A C38A H38B 108.8 . . ?
C37A C38A H38B 108.8 . . ?
H38A C38A H38B 107.7 . . ?
C38A N2A C18A 110.4(9) . . ?
C38A N2A C28A 110.2(10) . . ?
C18A N2A C28A 111.0(9) . . ?
C38A N2A K1 109.9(7) . . ?
C18A N2A K1 107.4(7) . . ?
C28A N2A K1 107.9(6) . . ?
O33B K2 O13B 99.9(2) . . ?
O33B K2 O16B 120.9(2) . . ?
O13B K2 O16B 59.5(2) . . ?
O33B K2 O23B 95.3(2) . . ?
O13B K2 O23B 99.7(2) . . ?
O16B K2 O23B 139.6(2) . . ?
O33B K2 O26B 133.8(2) . . ?
O13B K2 O26B 120.8(2) . . ?
O16B K2 O26B 99.5(2) . . ?
O23B K2 O26B 59.4(2) . . ?
O33B K2 O36B 59.7(2) . . ?
O13B K2 O36B 138.6(2) . . ?
O16B K2 O36B 98.3(2) . . ?
O23B K2 O36B 116.6(2) . . ?
O26B K2 O36B 95.6(2) . . ?
O33B K2 N1B 61.0(2) . . ?
O13B K2 N1B 62.0(3) . . ?
O16B K2 N1B 120.7(3) . . ?
O23B K2 N1B 59.5(2) . . ?
O26B K2 N1B 118.0(2) . . ?
O36B K2 N1B 119.7(2) . . ?
O33B K2 N2B 120.3(2) . . ?
O13B K2 N2B 118.0(3) . . ?
O16B K2 N2B 59.6(3) . . ?
O23B K2 N2B 119.3(3) . . ?
O26B K2 N2B 60.6(3) . . ?
O36B K2 N2B 61.4(2) . . ?
N1B K2 N2B 178.5(3) . . ?
C21B N1B C11B 109.8(10) . . ?
C21B N1B C31B 111.1(10) . . ?
C11B N1B C31B 110.2(10) . . ?
C21B N1B K2 111.5(7) . . ?
C11B N1B K2 106.8(7) . . ?
C31B N1B K2 107.3(6) . . ?
N1B C11B C12B 116.8(10) . . ?
N1B C11B H11C 108.1 . . ?
C12B C11B H11C 108.1 . . ?
N1B C11B H11D 108.1 . . ?
C12B C11B H11D 108.1 . . ?
H11C C11B H11D 107.3 . . ?
O13B C12B C11B 111.6(10) . . ?
O13B C12B H12C 109.3 . . ?
C11B C12B H12C 109.3 . . ?
O13B C12B H12D 109.3 . . ?
C11B C12B H12D 109.3 . . ?
H12C C12B H12D 108.0 . . ?
C14B O13B C12B 112.3(9) . . ?
C14B O13B K2 113.7(6) . . ?
C12B O13B K2 115.3(7) . . ?
O13B C14B C15B 110.4(10) . . ?
O13B C14B H14C 109.6 . . ?
C15B C14B H14C 109.6 . . ?
O13B C14B H14D 109.6 . . ?
C15B C14B H14D 109.6 . . ?
H14C C14B H14D 108.1 . . ?
O16B C15B C14B 110.7(11) . . ?
O16B C15B H15C 109.5 . . ?
C14B C15B H15C 109.5 . . ?
O16B C15B H15D 109.5 . . ?
C14B C15B H15D 109.5 . . ?
H15C C15B H15D 108.1 . . ?
C15B O16B C17B 111.5(9) . . ?
C15B O16B K2 116.6(6) . . ?
C17B O16B K2 115.7(7) . . ?
O16B C17B C18B 109.3(9) . . ?
O16B C17B H17C 109.8 . . ?
C18B C17B H17C 109.8 . . ?
O16B C17B H17D 109.8 . . ?
C18B C17B H17D 109.8 . . ?
H17C C17B H17D 108.3 . . ?
N2B C18B C17B 113.4(10) . . ?
N2B C18B H18C 108.9 . . ?
C17B C18B H18C 108.9 . . ?
N2B C18B H18D 108.9 . . ?
C17B C18B H18D 108.9 . . ?
H18C C18B H18D 107.7 . . ?
N1B C21B C22B 114.5(10) . . ?
N1B C21B H21C 108.6 . . ?
C22B C21B H21C 108.6 . . ?
N1B C21B H21D 108.6 . . ?
C22B C21B H21D 108.6 . . ?
H21C C21B H21D 107.6 . . ?
O23B C22B C21B 110.6(9) . . ?
O23B C22B H22C 109.5 . . ?
C21B C22B H22C 109.5 . . ?
O23B C22B H22D 109.5 . . ?
C21B C22B H22D 109.5 . . ?
H22C C22B H22D 108.1 . . ?
C22B O23B C24B 113.4(9) . . ?
C22B O23B K2 117.0(6) . . ?
C24B O23B K2 114.9(6) . . ?
O23B C24B C25B 109.5(9) . . ?
O23B C24B H24C 109.8 . . ?
C25B C24B H24C 109.8 . . ?
O23B C24B H24D 109.8 . . ?
C25B C24B H24D 109.8 . . ?
H24C C24B H24D 108.2 . . ?
O26B C25B C24B 109.7(9) . . ?
O26B C25B H25C 109.7 . . ?
C24B C25B H25C 109.7 . . ?
O26B C25B H25D 109.7 . . ?
C24B C25B H25D 109.7 . . ?
H25C C25B H25D 108.2 . . ?
C25B O26B C27B 111.3(9) . . ?
C25B O26B K2 112.8(6) . . ?
C27B O26B K2 115.9(7) . . ?
O26B C27B C28B 109.2(10) . . ?
O26B C27B H27C 109.8 . . ?
C28B C27B H27C 109.8 . . ?
O26B C27B H27D 109.8 . . ?
C28B C27B H27D 109.8 . . ?
H27C C27B H27D 108.3 . . ?
N2B C28B C27B 117.0(11) . . ?
N2B C28B H28C 108.1 . . ?
C27B C28B H28C 108.1 . . ?
N2B C28B H28D 108.1 . . ?
C27B C28B H28D 108.1 . . ?
H28C C28B H28D 107.3 . . ?
N1B C31B C32B 114.0(11) . . ?
N1B C31B H31C 108.7 . . ?
C32B C31B H31C 108.7 . . ?
N1B C31B H31D 108.7 . . ?
C32B C31B H31D 108.7 . . ?
H31C C31B H31D 107.6 . . ?
O33B C32B C31B 110.1(10) . . ?
O33B C32B H32C 109.6 . . ?
C31B C32B H32C 109.6 . . ?
O33B C32B H32D 109.6 . . ?
C31B C32B H32D 109.6 . . ?
H32C C32B H32D 108.1 . . ?
C34B O33B C32B 113.2(9) . . ?
C34B O33B K2 117.2(6) . . ?
C32B O33B K2 118.5(6) . . ?
O33B C34B C35B 110.2(10) . . ?
O33B C34B H34C 109.6 . . ?
C35B C34B H34C 109.6 . . ?
O33B C34B H34D 109.6 . . ?
C35B C34B H34D 109.6 . . ?
H34C C34B H34D 108.1 . . ?
O36B C35B C34B 110.9(10) . . ?
O36B C35B H35C 109.5 . . ?
C34B C35B H35C 109.5 . . ?
O36B C35B H35D 109.5 . . ?
C34B C35B H35D 109.5 . . ?
H35C C35B H35D 108.0 . . ?
C35B O36B C37B 110.8(9) . . ?
C35B O36B K2 111.0(6) . . ?
C37B O36B K2 109.8(6) . . ?
O36B C37B C38B 109.2(10) . . ?
O36B C37B H37C 109.8 . . ?
C38B C37B H37C 109.8 . . ?
O36B C37B H37D 109.8 . . ?
C38B C37B H37D 109.8 . . ?
H37C C37B H37D 108.3 . . ?
C37B C38B N2B 114.4(10) . . ?
C37B C38B H38C 108.6 . . ?
N2B C38B H38C 108.6 . . ?
C37B C38B H38D 108.6 . . ?
N2B C38B H38D 108.6 . . ?
H38C C38B H38D 107.6 . . ?
C28B N2B C18B 109.9(10) . . ?
C28B N2B C38B 110.5(10) . . ?
C18B N2B C38B 110.0(9) . . ?
C28B N2B K2 109.0(7) . . ?
C18B N2B K2 110.7(7) . . ?
C38B N2B K2 106.7(6) . . ?
C2C C2C N1C 99.9(17) 2_766 . ?
C2D C2D N1D 96(3) 2_766 . ?
N1E C2E C3E 102.6(16) . . ?
N4E C3E C2E 117.8(18) . . ?
N1F C2F C3F 107(2) . . ?
N4F C3F C2F 118(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Sn5 2.8485(10) . ?
Pd1 Sn1 2.8646(11) . ?
Pd1 Sn8 2.8681(10) . ?
Pd1 Sn2 2.8760(11) . ?
Pd1 Sn3 2.8784(10) . ?
Pd1 Sn4 2.8819(11) . ?
Pd1 Sn9 2.8820(10) . ?
Pd1 Sn7 2.8824(11) . ?
Pd1 Sn6 2.8831(11) . ?
Sn1 Sn2 3.0030(11) . ?
Sn1 Sn3 3.0219(11) . ?
Sn1 Sn9 3.0482(10) . ?
Sn1 Sn5 3.0609(11) . ?
Sn1 Sn4 3.2508(11) . ?
Sn2 Sn3 3.0062(11) . ?
Sn2 Sn5 3.0477(11) . ?
Sn2 Sn7 3.0654(10) . ?
Sn2 Sn6 3.2740(11) . ?
Sn3 Sn7 3.0514(11) . ?
Sn3 Sn9 3.0555(11) . ?
Sn3 Sn8 3.2463(10) . ?
Sn4 Sn9 3.0398(10) . ?
Sn4 Sn7 3.0689(11) 2_666 ?
Sn4 Sn5 3.1463(10) . ?
Sn4 Sn8 3.2120(10) 2_666 ?
Sn5 Sn8 3.0628(11) 2_666 ?
Sn5 Sn6 3.0892(11) . ?
Sn6 Sn7 3.0538(11) . ?
Sn6 Sn9 3.0792(11) 2_666 ?
Sn6 Sn8 3.2475(10) 2_666 ?
Sn7 Sn8 3.0652(10) . ?
Sn7 Sn4 3.0689(11) 2_666 ?
Sn8 Sn5 3.0629(11) 2_666 ?
Sn8 Sn9 3.0962(10) . ?
Sn8 Sn4 3.2120(10) 2_666 ?
Sn8 Sn6 3.2476(10) 2_666 ?
Sn9 Sn6 3.0792(11) 2_666 ?
K1 O16A 2.787(7) . ?
K1 O33A 2.819(8) . ?
K1 O23A 2.830(7) . ?
K1 O26A 2.838(7) . ?
K1 O36A 2.868(8) . ?
K1 O13A 2.875(7) . ?
K1 N1A 2.983(9) . ?
K1 N2A 3.011(9) . ?
N1A C31A 1.461(15) . ?
N1A C11A 1.468(14) . ?
N1A C21A 1.470(13) . ?
C11A C12A 1.500(16) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A O13A 1.392(13) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
O13A C14A 1.418(13) . ?
C14A C15A 1.472(16) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A O16A 1.413(13) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
O16A C17A 1.398(13) . ?
C17A C18A 1.488(16) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A N2A 1.461(14) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C21A C22A 1.487(15) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A O23A 1.419(12) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
O23A C24A 1.398(12) . ?
C24A C25A 1.476(15) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A O26A 1.429(11) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
O26A C27A 1.423(13) . ?
C27A C28A 1.515(16) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A N2A 1.482(14) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C31A C32A 1.482(18) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A O33A 1.424(14) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
O33A C34A 1.405(14) . ?
C34A C35A 1.441(18) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A O36A 1.418(14) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
O36A C37A 1.401(14) . ?
C37A C38A 1.489(17) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A N2A 1.461(15) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
K2 O33B 2.799(7) . ?
K2 O13B 2.830(7) . ?
K2 O16B 2.839(7) . ?
K2 O23B 2.865(7) . ?
K2 O26B 2.876(7) . ?
K2 O36B 2.902(7) . ?
K2 N1B 2.997(9) . ?
K2 N2B 3.007(8) . ?
N1B C21B 1.437(14) . ?
N1B C11B 1.449(15) . ?
N1B C31B 1.473(14) . ?
C11B C12B 1.485(17) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B O13B 1.427(13) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
O13B C14B 1.416(13) . ?
C14B C15B 1.468(17) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B O16B 1.410(13) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
O16B C17B 1.432(14) . ?
C17B C18B 1.474(16) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B N2B 1.461(15) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C21B C22B 1.489(16) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B O23B 1.413(13) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
O23B C24B 1.427(12) . ?
C24B C25B 1.483(16) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B O26B 1.403(13) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
O26B C27B 1.454(13) . ?
C27B C28B 1.472(18) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B N2B 1.459(16) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C31B C32B 1.494(18) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B O33B 1.416(13) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
O33B C34B 1.405(13) . ?
C34B C35B 1.483(17) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B O36B 1.399(13) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
O36B C37B 1.408(13) . ?
C37B C38B 1.471(16) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B N2B 1.487(14) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
N1C C2C 1.650(17) . ?
C2C C2C 1.45(4) 2_766 ?
N1D C2D 1.652(19) . ?
C2D C2D 1.49(7) 2_766 ?
N1E C2E 1.40(2) . ?
C2E C3E 1.61(3) . ?
C3E N4E 1.38(2) . ?
N1F C2F 1.40(2) . ?
C2F C3F 1.60(3) . ?
C3F N4F 1.38(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31A N1A C11A C12A 77.5(13) . . . . ?
C21A N1A C11A C12A -161.5(10) . . . . ?
N1A C11A C12A O13A 65.9(15) . . . . ?
C11A C12A O13A C14A 176.9(10) . . . . ?
C12A O13A C14A C15A -179.8(9) . . . . ?
O13A C14A C15A O16A -63.8(13) . . . . ?
C14A C15A O16A C17A -169.3(9) . . . . ?
C15A O16A C17A C18A 173.6(9) . . . . ?
O16A C17A C18A N2A 60.2(13) . . . . ?
C31A N1A C21A C22A -162.2(10) . . . . ?
C11A N1A C21A C22A 76.2(12) . . . . ?
N1A C21A C22A O23A 66.5(12) . . . . ?
C21A C22A O23A C24A 172.1(8) . . . . ?
C22A O23A C24A C25A -177.9(9) . . . . ?
O23A C24A C25A O26A -64.7(11) . . . . ?
C24A C25A O26A C27A -177.5(9) . . . . ?
C25A O26A C27A C28A 176.8(10) . . . . ?
O26A C27A C28A N2A 67.4(15) . . . . ?
C11A N1A C31A C32A -169.2(10) . . . . ?
C21A N1A C31A C32A 70.2(12) . . . . ?
N1A C31A C32A O33A 60.0(14) . . . . ?
C31A C32A O33A C34A -175.8(10) . . . . ?
C32A O33A C34A C35A -166.9(10) . . . . ?
O33A C34A C35A O36A -63.5(15) . . . . ?
C34A C35A O36A C37A 169.7(11) . . . . ?
C35A O36A C37A C38A 168.6(10) . . . . ?
O36A C37A C38A N2A 67.6(14) . . . . ?
C37A C38A N2A C18A 82.6(13) . . . . ?
C37A C38A N2A C28A -154.4(11) . . . . ?
C17A C18A N2A C38A -164.2(10) . . . . ?
C17A C18A N2A C28A 73.3(13) . . . . ?
C27A C28A N2A C38A 75.4(14) . . . . ?
C27A C28A N2A C18A -162.0(11) . . . . ?
C21B N1B C11B C12B 165.8(10) . . . . ?
C31B N1B C11B C12B -71.5(13) . . . . ?
N1B C11B C12B O13B -64.3(15) . . . . ?
C11B C12B O13B C14B 177.4(10) . . . . ?
C12B O13B C14B C15B 174.7(10) . . . . ?
O13B C14B C15B O16B 61.9(13) . . . . ?
C14B C15B O16B C17B -176.0(10) . . . . ?
C15B O16B C17B C18B -169.0(10) . . . . ?
O16B C17B C18B N2B -64.8(15) . . . . ?
C11B N1B C21B C22B -76.9(13) . . . . ?
C31B N1B C21B C22B 160.9(11) . . . . ?
N1B C21B C22B O23B -61.4(14) . . . . ?
C21B C22B O23B C24B -174.4(10) . . . . ?
C22B O23B C24B C25B 176.7(9) . . . . ?
O23B C24B C25B O26B 67.1(12) . . . . ?
C24B C25B O26B C27B 174.1(9) . . . . ?
C25B O26B C27B C28B 178.7(10) . . . . ?
O26B C27B C28B N2B -63.9(14) . . . . ?
C21B N1B C31B C32B -74.5(12) . . . . ?
C11B N1B C31B C32B 163.5(10) . . . . ?
N1B C31B C32B O33B -64.2(14) . . . . ?
C31B C32B O33B C34B -172.5(10) . . . . ?
C32B O33B C34B C35B 173.4(10) . . . . ?
O33B C34B C35B O36B 64.9(13) . . . . ?
C34B C35B O36B C37B -173.8(10) . . . . ?
C35B O36B C37B C38B -177.3(10) . . . . ?
O36B C37B C38B N2B -73.8(12) . . . . ?
C27B C28B N2B C18B 165.1(10) . . . . ?
C27B C28B N2B C38B -73.4(13) . . . . ?
C17B C18B N2B C28B -79.9(13) . . . . ?
C17B C18B N2B C38B 158.3(11) . . . . ?
C37B C38B N2B C28B 160.8(11) . . . . ?
C37B C38B N2B C18B -77.7(12) . . . . ?
N1E C2E C3E N4E 169(2) . . . . ?
N1F C2F C3F N4F -152(5) . . . . ?
