#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:10:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178838 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/92/4109296.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_4109296
loop_
_publ_author_name
'Banu Kesanli'
'Jordan E. Halsig'
'Peter Zavalij'
'James C. Fettinger'
'Yiu-Fai Lam'
'Bryan W. Eichhorn'
_publ_section_title
;
 Cluster Growth and Fragmentation in the Highly Fluxional Platinum
 Derivatives of Sn94-: Synthesis, Characterization, and Solution Dynamics
 of Pt2@Sn174- and Pt@Sn9H3-
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4567
_journal_page_last               4574
_journal_paper_doi               10.1021/ja065764e
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'Pt2 Sn17, 4(C18 H36 K N2 O6), 3(C2 H8 N2)'
_chemical_formula_sum            'C78 H168 K4 N14 O24 P0 Pt2 Sn17'
_chemical_formula_weight         4250.57
_chemical_name_common            'Platinum Tin cluster'
_chemical_name_systematic
;
Platinum Tin 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                116.874(4)
_cell_angle_beta                 96.699(4)
_cell_angle_gamma                100.299(4)
_cell_formula_units_Z            1
_cell_length_a                   14.710(3)
_cell_length_b                   15.829(4)
_cell_length_c                   16.253(4)
_cell_measurement_reflns_used    8090
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     3236.2(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      606,606,606,1206
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0358728
_diffrn_orient_matrix_UB_12      0.0267198
_diffrn_orient_matrix_UB_13      -0.0354206
_diffrn_orient_matrix_UB_21      0.0580874
_diffrn_orient_matrix_UB_22      -0.0150818
_diffrn_orient_matrix_UB_23      0.0225117
_diffrn_orient_matrix_UB_31      -0.0191622
_diffrn_orient_matrix_UB_32      -0.0666495
_diffrn_orient_matrix_UB_33      -0.0570065
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40278
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.53
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    5.553
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_id                Eichhorn
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         14639
_refine_ls_number_restraints     670
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.02P)²+8.78P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                11410
_reflns_number_total             14639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja065764esi20060808_055854.cif
_cod_data_source_block           1337
_cod_original_cell_volume        3236.4(12)
_cod_database_code               4109296
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_total_frames-ccd 3024
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.940
_diffrn_measurement_frame_time-ccd 20
_diffrn_measurement_total_time-ccd 22.81
_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
Pt1 Pt 0.61135(4) 0.50748(3) 0.60064(3) 0.03798(9) Uani 0.7600(0) 1 d PDU . 1
Sn1 Sn 0.66825(7) 0.51244(6) 0.77234(5) 0.05893(19) Uani 0.7600(0) 1 d PDU . 1
Sn2 Sn 0.44767(8) 0.47745(7) 0.66834(6) 0.0562(3) Uani 0.7600(0) 1 d PDU . 1
Sn3 Sn 0.56191(7) 0.32327(5) 0.58327(5) 0.05232(18) Uani 0.7600(0) 1 d PDU . 1
Sn4 Sn 0.76672(8) 0.42866(8) 0.61057(6) 0.0631(2) Uani 0.7600(0) 1 d PDU . 1
Sn5 Sn 0.78565(6) 0.64399(6) 0.70801(7) 0.0747(3) Uani 0.7600(0) 1 d PDU . 1
Sn6 Sn 0.59061(7) 0.67440(5) 0.75543(5) 0.0595(2) Uani 0.7600(0) 1 d PDU . 1
Sn7 Sn 0.49242(8) 0.37694(8) 0.43532(8) 0.0470(3) Uani 0.3800(0) 1 d PU . 1
Sn8 Sn 0.72090(9) 0.49961(11) 0.47112(8) 0.0602(3) Uani 0.3800(0) 1 d PU . 1
Sn9 Sn 0.62897(9) 0.66491(8) 0.56253(8) 0.0510(3) Uani 0.3800(0) 1 d PU . 1
Sn10 Sn 0.39935(12) 0.63321(11) 0.57975(9) 0.0548(3) Uani 0.3800(0) 1 d PU . 1
Sn11 Sn 0.28180(9) 0.42862(12) 0.49065(12) 0.0711(4) Uani 0.3800(0) 1 d PU . 1
Pt1A Pt 0.5856(3) 0.4960(3) 0.5974(3) 0.0531(6) Uani 0.0902(1) 1 d PDU . 2
Sn1A Sn 0.7573(5) 0.4515(6) 0.6410(5) 0.0873(8) Uani 0.0902(1) 1 d PDU . 2
Sn2A Sn 0.6520(5) 0.4017(5) 0.4343(4) 0.0821(11) Uani 0.0902(1) 1 d PDU . 2
Sn3A Sn 0.7360(6) 0.6097(5) 0.5791(6) 0.1126(15) Uani 0.0902(1) 1 d PDU . 2
Sn4A Sn 0.7125(7) 0.6390(5) 0.7651(4) 0.1331(16) Uani 0.0902(1) 1 d PDU . 2
Sn5A Sn 0.5992(5) 0.4516(5) 0.7464(4) 0.0951(11) Uani 0.0902(1) 1 d PDU . 2
Sn6A Sn 0.5568(5) 0.2980(4) 0.5341(6) 0.0899(13) Uani 0.0902(1) 1 d PDU . 2
Pt1B Pt 0.6068(3) 0.5066(3) 0.5981(3) 0.0905(7) Uani 0.1497(1) 1 d PDU . 3
Sn1B Sn 0.7658(5) 0.4322(6) 0.6091(6) 0.1017(9) Uani 0.1497(1) 1 d PDU . 3
Sn2B Sn 0.5980(7) 0.3509(6) 0.4210(5) 0.1362(16) Uani 0.1497(1) 1 d PDU . 3
Sn3B Sn 0.5649(5) 0.3279(4) 0.6001(5) 0.1026(12) Uani 0.1497(1) 1 d PDU . 3
Sn4B Sn 0.6683(6) 0.5163(6) 0.7721(5) 0.1123(14) Uani 0.1497(1) 1 d PDU . 3
Sn5B Sn 0.7691(4) 0.6525(4) 0.7163(6) 0.1117(11) Uani 0.1497(1) 1 d PDU . 3
Sn6B Sn 0.7410(6) 0.5353(6) 0.4925(6) 0.1489(17) Uani 0.1497(1) 1 d PDU . 3
Sn1X Sn 0.5987(5) 0.6351(4) 0.5383(5) 0.0753(8) Uani 0.1251(12) 1 d PU . .
Sn2X Sn 0.4183(8) 0.4168(8) 0.5121(9) 0.0766(16) Uani 0.0481(12) 1 d PU . .
Sn3X Sn 0.4547(5) 0.4690(5) 0.6532(5) 0.0700(8) Uani 0.1441(13) 1 d PU . .
Sn4X Sn 0.4743(7) 0.5695(8) 0.7108(7) 0.0817(12) Uani 0.0539(11) 1 d PU . .
Sn5X Sn 0.5739(4) 0.6632(4) 0.7309(3) 0.0814(10) Uani 0.1641(14) 1 d PU . .
Sn6X Sn 0.5351(13) 0.6387(10) 0.5574(12) 0.0723(11) Uani 0.0482(14) 1 d PU . .
Sn0X Sn 0.504(2) 0.4838(18) 0.4840(19) 0.064(3) Uani 0.0170(9) 1 d PU . .
K1_1 K 0.16347(8) 0.07423(8) 0.70531(7) 0.0477(2) Uani 1 1 d . . .
N1_1 N 0.1738(4) 0.2579(3) 0.6939(4) 0.0648(13) Uani 1 1 d . . .
C11_1 C 0.2412(6) 0.3383(4) 0.7803(5) 0.087(2) Uani 1 1 d . . .
H11A_1 H 0.2368 0.4010 0.7841 0.105 Uiso 1 1 calc R . .
H11B_1 H 0.3057 0.3326 0.7747 0.105 Uiso 1 1 calc R . .
C12_1 C 0.2257(5) 0.3404(5) 0.8701(5) 0.088(2) Uani 1 1 d . . .
H12A_1 H 0.2702 0.3980 0.9241 0.106 Uiso 1 1 calc R . .
H12B_1 H 0.1611 0.3450 0.8764 0.106 Uiso 1 1 calc R . .
O13_1 O 0.2396(3) 0.2534(3) 0.8698(3) 0.0675(11) Uani 1 1 d . . .
C14_1 C 0.2328(6) 0.2531(5) 0.9561(5) 0.092(2) Uani 1 1 d . . .
H14A_1 H 0.1673 0.2493 0.9636 0.110 Uiso 1 1 calc R . .
H14B_1 H 0.2735 0.3144 1.0093 0.110 Uiso 1 1 calc R . .
C15_1 C 0.2615(5) 0.1698(5) 0.9573(4) 0.084(2) Uani 1 1 d . . .
H15A_1 H 0.3253 0.1706 0.9452 0.101 Uiso 1 1 calc R . .
H15B_1 H 0.2630 0.1744 1.0197 0.101 Uiso 1 1 calc R . .
O16_1 O 0.1962(3) 0.0809(3) 0.8867(3) 0.0681(11) Uani 1 1 d . . .
C17_1 C 0.2255(5) -0.0016(5) 0.8811(4) 0.0755(18) Uani 1 1 d . . .
H17A_1 H 0.2336 0.0016 0.9433 0.091 Uiso 1 1 calc R . .
H17B_1 H 0.2865 -0.0014 0.8627 0.091 Uiso 1 1 calc R . .
C18_1 C 0.1532(6) -0.0933(5) 0.8103(5) 0.0790(19) Uani 1 1 d . . .
H18A_1 H 0.1672 -0.1485 0.8169 0.095 Uiso 1 1 calc R . .
H18B_1 H 0.0907 -0.0882 0.8241 0.095 Uiso 1 1 calc R . .
C21_1 C 0.0796(5) 0.2786(5) 0.6894(5) 0.0783(19) Uani 1 1 d . . .
H21A_1 H 0.0814 0.3294 0.6705 0.094 Uiso 1 1 calc R . .
H21B_1 H 0.0663 0.3045 0.7527 0.094 Uiso 1 1 calc R . .
C22_1 C 0.0012(5) 0.1910(5) 0.6221(5) 0.0769(19) Uani 1 1 d . . .
H22A_1 H -0.0586 0.2098 0.6191 0.092 Uiso 1 1 calc R . .
H22B_1 H 0.0141 0.1633 0.5586 0.092 Uiso 1 1 calc R . .
O23_1 O -0.0063(3) 0.1197(3) 0.6536(3) 0.0675(11) Uani 1 1 d . . .
C24_1 C -0.0858(4) 0.0373(5) 0.5988(5) 0.078(2) Uani 1 1 d . . .
H24A_1 H -0.0789 0.0026 0.5334 0.093 Uiso 1 1 calc R . .
H24B_1 H -0.1439 0.0593 0.5984 0.093 Uiso 1 1 calc R . .
C25_1 C -0.0926(4) -0.0297(6) 0.6394(5) 0.083(2) Uani 1 1 d . . .
H25A_1 H -0.0937 0.0064 0.7065 0.100 Uiso 1 1 calc R . .
H25B_1 H -0.1516 -0.0821 0.6066 0.100 Uiso 1 1 calc R . .
O26_1 O -0.0139(3) -0.0710(3) 0.6297(3) 0.0678(11) Uani 1 1 d . . .
C27_1 C -0.0234(6) -0.1450(6) 0.6588(5) 0.095(3) Uani 1 1 d . . .
H27A_1 H -0.0807 -0.1979 0.6192 0.114 Uiso 1 1 calc R . .
H27B_1 H -0.0298 -0.1164 0.7246 0.114 Uiso 1 1 calc R . .
C28_1 C 0.0608(7) -0.1858(5) 0.6500(6) 0.096(3) Uani 1 1 d . . .
H28A_1 H 0.0498 -0.2401 0.6644 0.115 Uiso 1 1 calc R . .
H28B_1 H 0.0675 -0.2126 0.5843 0.115 Uiso 1 1 calc R . .
C31_1 C 0.2072(5) 0.2471(4) 0.6092(5) 0.0738(18) Uani 1 1 d . . .
H31A_1 H 0.2228 0.3115 0.6124 0.089 Uiso 1 1 calc R . .
H31B_1 H 0.1553 0.2040 0.5536 0.089 Uiso 1 1 calc R . .
C32_1 C 0.2934(4) 0.2056(4) 0.5954(5) 0.0705(17) Uani 1 1 d . . .
H32A_1 H 0.3137 0.2044 0.5396 0.085 Uiso 1 1 calc R . .
H32B_1 H 0.3459 0.2473 0.6507 0.085 Uiso 1 1 calc R . .
O33_1 O 0.2692(3) 0.1083(3) 0.5830(3) 0.0585(9) Uani 1 1 d . . .
C34_1 C 0.3513(4) 0.0711(5) 0.5781(5) 0.0696(17) Uani 1 1 d . . .
H34A_1 H 0.3964 0.1081 0.6396 0.084 Uiso 1 1 calc R . .
H34B_1 H 0.3824 0.0790 0.5309 0.084 Uiso 1 1 calc R . .
C35_1 C 0.3228(4) -0.0343(5) 0.5516(4) 0.0661(16) Uani 1 1 d . . .
H35A_1 H 0.2745 -0.0705 0.4921 0.079 Uiso 1 1 calc R . .
H35B_1 H 0.3779 -0.0616 0.5420 0.079 Uiso 1 1 calc R . .
O36_1 O 0.2863(3) -0.0448(3) 0.6239(3) 0.0663(11) Uani 1 1 d . . .
C37_1 C 0.2534(6) -0.1466(5) 0.5969(5) 0.086(2) Uani 1 1 d . . .
H37A_1 H 0.3025 -0.1805 0.5749 0.103 Uiso 1 1 calc R . .
H37B_1 H 0.1966 -0.1777 0.5453 0.103 Uiso 1 1 calc R . .
C38_1 C 0.2310(6) -0.1535(5) 0.6816(5) 0.090(2) Uani 1 1 d . . .
H38A_1 H 0.2170 -0.2224 0.6667 0.108 Uiso 1 1 calc R . .
H38B_1 H 0.2870 -0.1173 0.7341 0.108 Uiso 1 1 calc R . .
N2_1 N 0.1496(4) -0.1142(3) 0.7121(3) 0.0701(14) Uani 1 1 d . . .
K1_2 K 0.24571(7) 0.81010(7) 0.05584(7) 0.0448(2) Uani 1 1 d . . .
N1_2 N 0.1152(3) 0.6351(3) -0.1157(3) 0.0607(12) Uani 1 1 d . . .
C11_2 C 0.0452(5) 0.6673(5) -0.1581(5) 0.0757(19) Uani 1 1 d . . .
H11A_2 H -0.0062 0.6101 -0.2037 0.091 Uiso 1 1 calc R . .
H11B_2 H 0.0752 0.6972 -0.1928 0.091 Uiso 1 1 calc R . .
C12_2 C 0.0039(4) 0.7406(5) -0.0852(5) 0.079(2) Uani 1 1 d . . .
H12A_2 H -0.0480 0.7538 -0.1172 0.095 Uiso 1 1 calc R . .
H12B_2 H -0.0217 0.7134 -0.0467 0.095 Uiso 1 1 calc R . .
O13_2 O 0.0754(3) 0.8291(3) -0.0263(3) 0.0637(10) Uani 1 1 d . . .
C14_2 C 0.0386(4) 0.9015(5) 0.0411(4) 0.0705(17) Uani 1 1 d . . .
H14A_2 H 0.0158 0.8791 0.0840 0.085 Uiso 1 1 calc R . .
H14B_2 H -0.0149 0.9122 0.0085 0.085 Uiso 1 1 calc R . .
C15_2 C 0.1135(4) 0.9935(4) 0.0954(4) 0.0659(16) Uani 1 1 d . . .
H15A_2 H 0.1412 1.0119 0.0519 0.079 Uiso 1 1 calc R . .
H15B_2 H 0.0866 1.0461 0.1352 0.079 Uiso 1 1 calc R . .
O16_2 O 0.1847(3) 0.9818(3) 0.1527(3) 0.0573(9) Uani 1 1 d . . .
C17_2 C 0.2577(5) 1.0703(4) 0.2097(5) 0.0695(17) Uani 1 1 d . . .
H17A_2 H 0.2299 1.1236 0.2464 0.083 Uiso 1 1 calc R . .
H17B_2 H 0.2916 1.0884 0.1692 0.083 Uiso 1 1 calc R . .
C18_2 C 0.3247(4) 1.0559(4) 0.2747(5) 0.0728(18) Uani 1 1 d . . .
H18A_2 H 0.3697 1.1192 0.3189 0.087 Uiso 1 1 calc R . .
H18B_2 H 0.2890 1.0339 0.3119 0.087 Uiso 1 1 calc R . .
C21_2 C 0.0673(5) 0.5645(5) -0.0891(6) 0.084(2) Uani 1 1 d . . .
H21A_2 H 0.0467 0.4993 -0.1452 0.101 Uiso 1 1 calc R . .
H21B_2 H 0.0105 0.5828 -0.0683 0.101 Uiso 1 1 calc R . .
C22_2 C 0.1279(6) 0.5589(4) -0.0124(6) 0.085(2) Uani 1 1 d . . .
H22A_2 H 0.0954 0.5047 -0.0040 0.102 Uiso 1 1 calc R . .
H22B_2 H 0.1877 0.5465 -0.0299 0.102 Uiso 1 1 calc R . .
O23_2 O 0.1468(3) 0.6478(3) 0.0727(3) 0.0702(11) Uani 1 1 d . . .
C24_2 C 0.1908(6) 0.6412(6) 0.1516(6) 0.090(2) Uani 1 1 d . . .
H24A_2 H 0.2455 0.6142 0.1375 0.108 Uiso 1 1 calc R . .
H24B_2 H 0.1458 0.5969 0.1639 0.108 Uiso 1 1 calc R . .
C25_2 C 0.2222(6) 0.7396(6) 0.2365(5) 0.086(2) Uani 1 1 d . . .
H25A_2 H 0.1686 0.7691 0.2478 0.104 Uiso 1 1 calc R . .
H25B_2 H 0.2459 0.7339 0.2922 0.104 Uiso 1 1 calc R . .
O26_2 O 0.2952(3) 0.7999(3) 0.2218(3) 0.0685(11) Uani 1 1 d . . .
C27_2 C 0.3448(5) 0.8844(6) 0.3075(4) 0.0797(19) Uani 1 1 d . . .
H27A_2 H 0.3761 0.8651 0.3504 0.096 Uiso 1 1 calc R . .
H27B_2 H 0.3003 0.9207 0.3381 0.096 Uiso 1 1 calc R . .
C28_2 C 0.4173(5) 0.9486(5) 0.2886(5) 0.078(2) Uani 1 1 d . . .
H28A_2 H 0.4530 1.0050 0.3492 0.094 Uiso 1 1 calc R . .
H28B_2 H 0.4620 0.9117 0.2593 0.094 Uiso 1 1 calc R . .
C31_2 C 0.1739(5) 0.5882(4) -0.1823(4) 0.0710(17) Uani 1 1 d . . .
H31A_2 H 0.1317 0.5383 -0.2430 0.085 Uiso 1 1 calc R . .
H31B_2 H 0.2093 0.5546 -0.1576 0.085 Uiso 1 1 calc R . .
C32_2 C 0.2425(5) 0.6568(5) -0.1995(4) 0.0736(18) Uani 1 1 d . . .
H32A_2 H 0.2767 0.6199 -0.2460 0.088 Uiso 1 1 calc R . .
H32B_2 H 0.2083 0.6908 -0.2248 0.088 Uiso 1 1 calc R . .
O33_2 O 0.3078(3) 0.7264(3) -0.1128(3) 0.0619(10) Uani 1 1 d . . .
C34_2 C 0.3777(5) 0.7908(5) -0.1262(5) 0.0731(17) Uani 1 1 d . . .
H34A_2 H 0.3495 0.8371 -0.1378 0.088 Uiso 1 1 calc R . .
H34B_2 H 0.4024 0.7531 -0.1813 0.088 Uiso 1 1 calc R . .
C35_2 C 0.4557(4) 0.8450(5) -0.0404(5) 0.0695(16) Uani 1 1 d . . .
H35A_2 H 0.4810 0.7986 -0.0264 0.083 Uiso 1 1 calc R . .
H35B_2 H 0.5071 0.8849 -0.0511 0.083 Uiso 1 1 calc R . .
O36_2 O 0.4210(3) 0.9068(3) 0.0377(3) 0.0632(10) Uani 1 1 d . . .
C37_2 C 0.4927(4) 0.9586(5) 0.1222(5) 0.0737(18) Uani 1 1 d . . .
H37A_2 H 0.5489 0.9925 0.1115 0.088 Uiso 1 1 calc R . .
H37B_2 H 0.5109 0.9126 0.1416 0.088 Uiso 1 1 calc R . .
C38_2 C 0.4564(4) 1.0318(5) 0.1986(5) 0.0776(19) Uani 1 1 d . . .
H38A_2 H 0.5088 1.0736 0.2540 0.093 Uiso 1 1 calc R . .
H38B_2 H 0.4334 1.0739 0.1763 0.093 Uiso 1 1 calc R . .
N2_2 N 0.3782(3) 0.9848(3) 0.2273(3) 0.0618(12) Uani 1 1 d . . .
N1A N 0.4275(11) 0.5627(13) -0.0761(8) 0.126(5) Uani 0.594(11) 1 d PDU A 1
H1A1 H 0.4556 0.5192 -0.1146 0.189 Uiso 0.594(11) 1 calc PR A 1
H1A2 H 0.4138 0.6011 -0.1004 0.189 Uiso 0.594(11) 1 calc PR A 1
C1A C 0.4897(9) 0.6218(10) 0.0149(8) 0.106(4) Uani 0.594(11) 1 d PDU A 1
H1A4 H 0.5347 0.6746 0.0134 0.127 Uiso 0.594(11) 1 calc PR A 1
H1A5 H 0.5263 0.5815 0.0280 0.127 Uiso 0.594(11) 1 calc PR A 1
C2A C 0.4431(11) 0.6654(15) 0.0922(9) 0.138(6) Uani 0.594(11) 1 d PDU A 1
H2A1 H 0.4174 0.7151 0.0845 0.165 Uiso 0.594(11) 1 calc PR A 1
H2A2 H 0.3888 0.6140 0.0839 0.165 Uiso 0.594(11) 1 calc PR A 1
N2A N 0.4938(11) 0.7090(11) 0.1849(8) 0.120(5) Uani 0.594(11) 1 d PDU A 1
H2A3 H 0.5212 0.6662 0.1933 0.180 Uiso 0.594(11) 1 calc PR A 1
H2A4 H 0.4543 0.7267 0.2243 0.180 Uiso 0.594(11) 1 calc PR A 1
N1B N 0.3876(15) 0.5679(18) -0.0684(10) 0.105(6) Uani 0.406(11) 1 d PDU A 2
H1B1 H 0.3671 0.6046 -0.0919 0.157 Uiso 0.406(11) 1 calc PR A 2
H1B2 H 0.3412 0.5134 -0.0866 0.157 Uiso 0.406(11) 1 calc PR A 2
C1B C 0.4128(12) 0.6229(18) 0.0321(11) 0.115(6) Uani 0.406(11) 1 d PDU A 2
H1B4 H 0.3870 0.5799 0.0569 0.138 Uiso 0.406(11) 1 calc PR A 2
H1B5 H 0.3812 0.6761 0.0519 0.138 Uiso 0.406(11) 1 calc PR A 2
C2B C 0.5127(13) 0.6656(18) 0.0768(13) 0.122(7) Uani 0.406(11) 1 d PDU A 2
H2B1 H 0.5398 0.6133 0.0765 0.146 Uiso 0.406(11) 1 calc PR A 2
H2B2 H 0.5430 0.6881 0.0371 0.146 Uiso 0.406(11) 1 calc PR A 2
N2B N 0.5381(15) 0.7429(13) 0.1684(12) 0.114(6) Uani 0.406(11) 1 d PDU A 2
H2B3 H 0.4877 0.7665 0.1836 0.171 Uiso 0.406(11) 1 calc PR A 2
H2B4 H 0.5852 0.7906 0.1727 0.171 Uiso 0.406(11) 1 calc PR A 2
N1C N -0.0130(11) 0.5963(9) 0.4631(9) 0.095(4) Uani 0.584(13) 1 d PDU B 1
H1C1 H 0.0213 0.5816 0.4185 0.142 Uiso 0.584(13) 1 calc PR B 1
H1C2 H -0.0751 0.5708 0.4352 0.142 Uiso 0.584(13) 1 calc PR B 1
C1C C 0.0123(9) 0.5556(8) 0.5231(8) 0.075(3) Uani 0.584(13) 1 d PDU . 1
H1C4 H -0.0190 0.5799 0.5762 0.090 Uiso 0.584(13) 1 calc PR B 1
H1C5 H 0.0809 0.5809 0.5494 0.090 Uiso 0.584(13) 1 calc PR B 1
N1D N -0.0297(14) 0.5567(11) 0.4239(12) 0.081(5) Uani 0.416(13) 1 d PDU B 2
H1D1 H -0.0429 0.5318 0.3606 0.121 Uiso 0.416(13) 1 calc PR B 2
H1D2 H -0.0769 0.5821 0.4473 0.121 Uiso 0.416(13) 1 calc PR B 2
C1D C -0.0209(12) 0.4803(10) 0.4463(11) 0.066(4) Uani 0.416(13) 1 d PDU . 2
H1D4 H 0.0202 0.4435 0.4093 0.079 Uiso 0.416(13) 1 calc PR B 2
H1D5 H -0.0835 0.4348 0.4278 0.079 Uiso 0.416(13) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 '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_3
O13_1 K1_1 O33_1 99.23(13) .
O13_1 K1_1 O36_1 118.79(13) .
O33_1 K1_1 O36_1 59.75(11) .
O13_1 K1_1 O26_1 134.91(13) .
O33_1 K1_1 O26_1 120.50(12) .
O36_1 K1_1 O26_1 100.36(13) .
O13_1 K1_1 O23_1 95.63(12) .
O33_1 K1_1 O23_1 99.67(12) .
O36_1 K1_1 O23_1 141.13(12) .
O26_1 K1_1 O23_1 59.69(13) .
O13_1 K1_1 O16_1 60.01(13) .
O33_1 K1_1 O16_1 139.07(12) .
O36_1 K1_1 O16_1 97.55(12) .
O26_1 K1_1 O16_1 95.48(12) .
O23_1 K1_1 O16_1 116.16(13) .
O13_1 K1_1 N1_1 61.41(14) .
O33_1 K1_1 N1_1 61.13(13) .
O36_1 K1_1 N1_1 119.79(14) .
O26_1 K1_1 N1_1 118.43(14) .
O23_1 K1_1 N1_1 59.80(13) .
O16_1 K1_1 N1_1 120.32(14) .
O13_1 K1_1 N2_1 119.96(14) .
O33_1 K1_1 N2_1 118.50(13) .
O36_1 K1_1 N2_1 60.15(14) .
O26_1 K1_1 N2_1 60.42(15) .
O23_1 K1_1 N2_1 119.24(15) .
O16_1 K1_1 N2_1 60.94(13) .
N1_1 K1_1 N2_1 178.58(14) .
C31_1 N1_1 C11_1 110.8(6) .
C31_1 N1_1 C21_1 109.6(5) .
C11_1 N1_1 C21_1 109.6(5) .
C31_1 N1_1 K1_1 108.9(3) .
C11_1 N1_1 K1_1 107.2(4) .
C21_1 N1_1 K1_1 110.7(4) .
N1_1 C11_1 C12_1 114.7(6) .
O13_1 C12_1 C11_1 109.8(5) .
C14_1 O13_1 C12_1 113.1(5) .
C14_1 O13_1 K1_1 115.9(4) .
C12_1 O13_1 K1_1 118.8(4) .
O13_1 C14_1 C15_1 110.8(6) .
O16_1 C15_1 C14_1 109.5(6) .
C17_1 O16_1 C15_1 111.0(5) .
C17_1 O16_1 K1_1 111.7(3) .
C15_1 O16_1 K1_1 112.0(4) .
O16_1 C17_1 C18_1 109.8(6) .
N2_1 C18_1 C17_1 113.5(6) .
N1_1 C21_1 C22_1 113.5(5) .
O23_1 C22_1 C21_1 109.0(5) .
C24_1 O23_1 C22_1 112.9(5) .
C24_1 O23_1 K1_1 115.0(4) .
C22_1 O23_1 K1_1 118.0(3) .
O23_1 C24_1 C25_1 109.8(5) .
O26_1 C25_1 C24_1 109.8(5) .
C25_1 O26_1 C27_1 111.4(5) .
C25_1 O26_1 K1_1 112.7(4) .
C27_1 O26_1 K1_1 116.5(4) .
O26_1 C27_1 C28_1 110.6(6) .
N2_1 C28_1 C27_1 114.0(6) .
N1_1 C31_1 C32_1 114.7(5) .
O33_1 C32_1 C31_1 109.3(5) .
C34_1 O33_1 C32_1 110.2(4) .
C34_1 O33_1 K1_1 112.5(3) .
C32_1 O33_1 K1_1 117.9(3) .
O33_1 C34_1 C35_1 109.5(5) .
O36_1 C35_1 C34_1 109.7(5) .
C35_1 O36_1 C37_1 110.4(4) .
C35_1 O36_1 K1_1 116.2(3) .
C37_1 O36_1 K1_1 115.9(4) .
O36_1 C37_1 C38_1 108.1(5) .
N2_1 C38_1 C37_1 113.2(6) .
C28_1 N2_1 C18_1 110.4(6) .
C28_1 N2_1 C38_1 109.8(6) .
C18_1 N2_1 C38_1 108.7(5) .
C28_1 N2_1 K1_1 109.7(4) .
C18_1 N2_1 K1_1 108.4(4) .
C38_1 N2_1 K1_1 109.8(4) .
O26_2 K1_2 O33_2 129.29(13) .
O26_2 K1_2 O16_2 91.97(12) .
O33_2 K1_2 O16_2 134.39(12) .
O26_2 K1_2 O13_2 130.61(13) .
O33_2 K1_2 O13_2 95.50(12) .
O16_2 K1_2 O13_2 60.20(11) .
O26_2 K1_2 O23_2 60.18(13) .
O33_2 K1_2 O23_2 105.30(12) .
O16_2 K1_2 O23_2 112.99(12) .
O13_2 K1_2 O23_2 92.14(13) .
O26_2 K1_2 O36_2 104.18(13) .
O33_2 K1_2 O36_2 59.57(12) .
O16_2 K1_2 O36_2 96.07(12) .
O13_2 K1_2 O36_2 117.71(13) .
O23_2 K1_2 O36_2 146.40(12) .
O26_2 K1_2 N1_2 119.67(14) .
O33_2 K1_2 N1_2 60.49(13) .
O16_2 K1_2 N1_2 120.05(12) .
O13_2 K1_2 N1_2 60.70(12) .
O23_2 K1_2 N1_2 60.43(13) .
O36_2 K1_2 N1_2 119.41(13) .
O26_2 K1_2 N2_2 60.30(14) .
O33_2 K1_2 N2_2 119.04(13) .
O16_2 K1_2 N2_2 60.49(12) .
O13_2 K1_2 N2_2 119.80(13) .
O23_2 K1_2 N2_2 119.65(14) .
O36_2 K1_2 N2_2 60.17(13) .
N1_2 K1_2 N2_2 179.43(14) .
C11_2 N1_2 C21_2 110.1(5) .
C11_2 N1_2 C31_2 111.1(5) .
C21_2 N1_2 C31_2 108.9(5) .
C11_2 N1_2 K1_2 109.2(3) .
C21_2 N1_2 K1_2 110.1(4) .
C31_2 N1_2 K1_2 107.5(3) .
N1_2 C11_2 C12_2 112.6(5) .
O13_2 C12_2 C11_2 109.7(5) .
C12_2 O13_2 C14_2 111.6(5) .
C12_2 O13_2 K1_2 116.0(3) .
C14_2 O13_2 K1_2 112.7(3) .
O13_2 C14_2 C15_2 109.3(5) .
O16_2 C15_2 C14_2 109.9(5) .
C15_2 O16_2 C17_2 112.2(4) .
C15_2 O16_2 K1_2 113.9(3) .
C17_2 O16_2 K1_2 116.0(3) .
O16_2 C17_2 C18_2 109.4(5) .
N2_2 C18_2 C17_2 114.4(5) .
N1_2 C21_2 C22_2 113.7(5) .
O23_2 C22_2 C21_2 109.7(5) .
C22_2 O23_2 C24_2 112.1(5) .
C22_2 O23_2 K1_2 111.7(4) .
C24_2 O23_2 K1_2 113.9(4) .
O23_2 C24_2 C25_2 110.1(5) .
O26_2 C25_2 C24_2 109.1(6) .
C27_2 O26_2 C25_2 111.5(5) .
C27_2 O26_2 K1_2 121.2(4) .
C25_2 O26_2 K1_2 113.9(4) .
O26_2 C27_2 C28_2 110.0(5) .
N2_2 C28_2 C27_2 114.6(5) .
N1_2 C31_2 C32_2 114.9(5) .
O33_2 C32_2 C31_2 109.3(5) .
C34_2 O33_2 C32_2 111.5(5) .
C34_2 O33_2 K1_2 116.0(3) .
C32_2 O33_2 K1_2 120.6(3) .
O33_2 C34_2 C35_2 109.0(5) .
O36_2 C35_2 C34_2 109.5(5) .
C37_2 O36_2 C35_2 111.7(4) .
C37_2 O36_2 K1_2 114.4(3) .
C35_2 O36_2 K1_2 113.8(3) .
O36_2 C37_2 C38_2 109.4(5) .
N2_2 C38_2 C37_2 112.8(5) .
C28_2 N2_2 C18_2 111.6(5) .
C28_2 N2_2 C38_2 110.0(5) .
C18_2 N2_2 C38_2 109.3(5) .
C28_2 N2_2 K1_2 107.0(4) .
C18_2 N2_2 K1_2 108.8(3) .
C38_2 N2_2 K1_2 110.2(4) .
N1A C1A C2A 114.8(12) .
N2A C2A C1A 119.8(13) .
N1B C1B C2B 117.6(14) .
N2B C2B C1B 118.3(15) .
N1C C1C C1C 116.4(13) 2_566
N1D C1D C1D 113.1(15) 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 Sn11 2.6509(15) 2_666
Pt1 Sn7 2.6723(12) .
Pt1 Sn10 2.7284(15) 2_666
Pt1 Sn3 2.7497(11) .
Pt1 Sn8 2.7695(14) .
Pt1 Sn1 2.7801(10) .
Sn1 Sn4 3.0321(15) .
Sn1 Sn5 3.0847(15) .
Sn1 Sn6 3.0926(14) .
Sn1 Sn3 3.1212(11) .
Sn1 Sn2 3.3053(16) .
Sn2 Sn6 3.0194(13) .
Sn2 Sn3 3.1065(16) .
Sn2 Sn11 3.2490(18) .
Sn2 Sn9 3.2999(15) 2_666
Sn3 Sn7 3.0220(15) .
Sn3 Sn4 3.0462(15) .
Sn3 Sn10 3.1115(16) 2_666
Sn4 Sn5 2.9800(16) .
Sn4 Sn8 3.0114(18) .
Sn4 Sn10 3.3375(17) 2_666
Sn5 Sn11 2.867(2) 2_666
Sn5 Sn6 3.1197(17) .
Sn5 Sn9 3.2745(17) .
Sn5 Sn8 3.3713(16) .
Sn6 Sn7 2.8721(15) 2_666
Sn6 Sn9 3.1919(16) .
Sn7 Pt1 2.7886(13) 2_666
Sn7 Sn6 2.8720(15) 2_666
Sn8 Sn9 3.017(2) .
Sn8 Sn2 3.3426(18) 2_666
Sn9 Sn2 3.2999(15) 2_666
Sn9 Sn10 3.388(2) .
Sn10 Pt1 2.7283(15) 2_666
Sn10 Sn11 2.958(2) .
Sn10 Sn3 3.1116(16) 2_666
Sn10 Sn4 3.3374(17) 2_666
Sn11 Pt1 2.6508(15) 2_666
Sn11 Sn5 2.867(2) 2_666
Pt1A Sn2X 2.465(13) .
Pt1A Sn6X 2.604(16) 2_666
Pt1A Sn5X 2.608(7) .
Pt1A Sn4X 2.623(9) .
Pt1A Sn2X 2.701(12) 2_666
Pt1A Sn3A 2.726(8) .
Pt1A Sn6A 2.752(7) .
Pt1A Sn1X 2.757(7) .
Pt1A Sn2A 2.786(7) .
Sn1A Sn4A 2.986(10) .
Sn1A Sn5A 3.046(9) .
Sn1A Sn3A 3.142(10) .
Sn1A Sn6A 3.170(9) .
Sn1A Sn2A 3.204(9) .
Sn2A Sn0X 2.74(3) .
Sn2A Sn6X 2.75(2) 2_666
Sn2A Sn3A 2.961(9) .
Sn2A Sn2X 3.015(13) 2_666
Sn2A Sn6A 3.067(9) .
Sn2A Sn4X 3.077(12) 2_666
Sn2A Sn0X 3.22(3) 2_666
Sn3A Sn4A 2.917(10) .
Sn3A Sn6X 3.07(2) .
Sn3A Sn0X 3.39(4) .
Sn4A Sn5A 2.995(10) .
Sn4A Sn4X 3.360(14) .
Sn5A Sn4X 3.025(11) .
Sn5A Sn6A 3.095(9) .
Sn6A Sn1X 3.017(10) 2_666
Sn6A Sn2X 3.101(14) .
Sn6A Sn3X 3.275(9) .
Pt1B Sn3X 2.576(8) .
Pt1B Sn2X 2.605(12) 2_666
Pt1B Sn5X 2.621(6) .
Pt1B Sn1X 2.635(7) .
Pt1B Sn2X 2.747(13) .
Pt1B Sn5B 2.770(7) .
Pt1B Sn2B 2.787(8) .
Pt1B Sn4B 2.792(8) .
Pt1B Sn6X 2.793(16) .
Pt1B Sn6X 2.799(16) 2_666
Sn1B Sn4B 3.037(10) .
Sn1B Sn6B 3.039(11) .
Sn1B Sn3B 3.068(9) .
Sn1B Sn5B 3.102(9) .
Sn1B Sn2B 3.262(10) .
Sn2B Sn6B 2.909(10) .
Sn2B Sn1X 3.067(12) 2_666
Sn2B Sn4X 3.113(13) 2_666
Sn2B Sn0X 3.13(3) 2_666
Sn2B Sn3B 3.173(10) .
Sn2B Sn5X 3.222(10) 2_666
Sn2B Sn2X 3.282(15) .
Sn2B Sn2X 3.394(14) 2_666
Sn3B Sn3X 2.871(10) .
Sn3B Sn4B 2.979(9) .
Sn3B Sn6X 3.101(18) 2_666
Sn3B Sn2X 3.295(14) .
Sn4B Sn5B 2.933(11) .
Sn4B Sn5X 3.183(10) .
Sn4B Sn3X 3.257(11) .
Sn4B Sn4X 3.287(13) .
Sn5B Sn5X 2.938(9) .
Sn5B Sn6B 3.181(11) .
Sn6B Sn2X 2.592(15) 2_666
Sn6B Sn1X 2.813(11) .
K1_1 O13_1 2.785(4) .
K1_1 O33_1 2.838(4) .
K1_1 O36_1 2.844(4) .
K1_1 O26_1 2.856(4) .
K1_1 O23_1 2.857(4) .
K1_1 O16_1 2.881(4) .
K1_1 N1_1 2.975(5) .
K1_1 N2_1 3.007(5) .
N1_1 C31_1 1.463(9) .
N1_1 C11_1 1.478(8) .
N1_1 C21_1 1.481(8) .
C11_1 C12_1 1.489(11) .
C12_1 O13_1 1.424(8) .
O13_1 C14_1 1.421(8) .
C14_1 C15_1 1.463(11) .
C15_1 O16_1 1.421(7) .
O16_1 C17_1 1.416(8) .
C17_1 C18_1 1.488(9) .
C18_1 N2_1 1.468(8) .
C21_1 C22_1 1.487(9) .
C22_1 O23_1 1.427(8) .
O23_1 C24_1 1.423(7) .
C24_1 C25_1 1.476(10) .
C25_1 O26_1 1.418(8) .
O26_1 C27_1 1.440(8) .
C27_1 C28_1 1.489(11) .
C28_1 N2_1 1.462(9) .
C31_1 C32_1 1.524(9) .
C32_1 O33_1 1.431(7) .
O33_1 C34_1 1.429(7) .
C34_1 C35_1 1.485(9) .
C35_1 O36_1 1.411(7) .
O36_1 C37_1 1.435(7) .
C37_1 C38_1 1.497(9) .
C38_1 N2_1 1.480(9) .
K1_2 O26_2 2.795(4) .
K1_2 O33_2 2.800(4) .
K1_2 O16_2 2.830(4) .
K1_2 O13_2 2.830(4) .
K1_2 O23_2 2.861(4) .
K1_2 O36_2 2.873(4) .
K1_2 N1_2 3.000(5) .
K1_2 N2_2 3.009(5) .
N1_2 C11_2 1.462(8) .
N1_2 C21_2 1.469(8) .
N1_2 C31_2 1.480(8) .
C11_2 C12_2 1.516(9) .
C12_2 O13_2 1.418(7) .
O13_2 C14_2 1.425(6) .
C14_2 C15_2 1.466(9) .
C15_2 O16_2 1.413(6) .
O16_2 C17_2 1.425(7) .
C17_2 C18_2 1.481(9) .
C18_2 N2_2 1.468(7) .
C21_2 C22_2 1.492(10) .
C22_2 O23_2 1.407(8) .
O23_2 C24_2 1.423(8) .
C24_2 C25_2 1.481(10) .
C25_2 O26_2 1.422(8) .
O26_2 C27_2 1.412(8) .
C27_2 C28_2 1.495(10) .
C28_2 N2_2 1.468(8) .
C31_2 C32_2 1.490(9) .
C32_2 O33_2 1.423(7) .
O33_2 C34_2 1.423(7) .
C34_2 C35_2 1.480(9) .
C35_2 O36_2 1.427(7) .
O36_2 C37_2 1.417(7) .
C37_2 C38_2 1.497(9) .
C38_2 N2_2 1.492(8) .
N1A C1A 1.424(10) .
C1A C2A 1.453(14) .
C2A N2A 1.385(15) .
N1B C1B 1.422(11) .
C1B C2B 1.447(15) .
C2B N2B 1.382(16) .
N1C C1C 1.438(10) .
C1C C1C 1.52(2) 2_566
N1D C1D 1.435(10) .
C1D C1D 1.56(3) 2_566
