#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/80/1518021.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_1518021
loop_
_publ_author_name
'Braunschweig, Holger'
'Celik, Mehmet Ali'
'Dewhurst, Rian D.'
'Heid, Magdalena'
'Hupp, Florian'
'Sen, Sakya S.'
_publ_section_title
;
 Stepwise isolation of low-valent, low-coordinate Sn and Pb mono- and
 dications in the coordination sphere of platinum
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              425
_journal_paper_doi               10.1039/C4SC02948H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C36 H66 Al Cl4 I P2 Pb Pt'
_chemical_formula_sum            'C36 H66 Al Cl4 I P2 Pb Pt'
_chemical_formula_weight         1258.79
_chemical_name_common
;
?
;
_chemical_name_systematic
; 
?
;
_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
_cell_angle_alpha                92.698(10)
_cell_angle_beta                 111.864(13)
_cell_angle_gamma                101.984(10)
_cell_formula_units_Z            2
_cell_length_a                   13.381(4)
_cell_length_b                   13.612(4)
_cell_length_c                   13.987(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2291.0(11)
_computing_cell_refinement       'Saint+ ver. 8.18C (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2012.4-3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.18C (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'ImS micro-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9338
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    7.739
_exptl_absorpt_correction_T_max  0.5401
_exptl_absorpt_correction_T_min  0.4356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         3.376
_refine_diff_density_min         -6.349
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9338
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0797P)²+55.6142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                8301
_reflns_number_total             9338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc02948h2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 1518019--1518027.cif.
;
_cod_original_cell_volume        2290.9(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518021
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 0.11284(2) 0.22813(2) 0.22875(2) 0.01542(10) Uani 1 1 d . . .
Pb1 Pb 0.06988(3) 0.16888(3) 0.03359(3) 0.02835(12) Uani 1 1 d . . .
I1 I -0.13710(7) 0.02753(8) 0.00906(9) 0.0651(3) Uani 1 1 d . . .
P1 P -0.03928(17) 0.28892(16) 0.22475(16) 0.0165(4) Uani 1 1 d . . .
P2 P 0.28690(16) 0.20030(16) 0.29588(16) 0.0153(4) Uani 1 1 d . . .
C11 C -0.1297(8) 0.2015(7) 0.2718(8) 0.0267(19) Uani 1 1 d . . .
H11A H -0.1880 0.1585 0.2074 0.032 Uiso 1 1 calc R . .
C12 C -0.1950(8) 0.2503(7) 0.3228(8) 0.0262(19) Uani 1 1 d . . .
H12A H -0.1428 0.2916 0.3897 0.031 Uiso 1 1 calc R . .
H12B H -0.2329 0.2959 0.2769 0.031 Uiso 1 1 calc R . .
C13 C -0.0746(9) 0.1263(8) 0.3374(8) 0.032(2) Uani 1 1 d . . .
H13A H -0.0186 0.1626 0.4053 0.039 Uiso 1 1 calc R . .
H13B H -0.0361 0.0937 0.3015 0.039 Uiso 1 1 calc R . .
C14 C -0.1630(9) 0.0443(8) 0.3549(9) 0.036(2) Uani 1 1 d . . .
H14A H -0.2142 0.0034 0.2874 0.044 Uiso 1 1 calc R . .
H14B H -0.1260 -0.0016 0.4009 0.044 Uiso 1 1 calc R . .
C15 C -0.2804(10) 0.1705(9) 0.3420(10) 0.041(3) Uani 1 1 d . . .
H15A H -0.3156 0.2038 0.3809 0.049 Uiso 1 1 calc R . .
H15B H -0.3391 0.1364 0.2744 0.049 Uiso 1 1 calc R . .
C16 C -0.2288(10) 0.0916(9) 0.4033(9) 0.042(3) Uani 1 1 d . . .
H16A H -0.1793 0.1239 0.4749 0.051 Uiso 1 1 calc R . .
H16B H -0.2885 0.0375 0.4078 0.051 Uiso 1 1 calc R . .
C21 C -0.1361(8) 0.3339(9) 0.1103(7) 0.034(2) Uani 1 1 d . . .
H21A H -0.1372 0.4032 0.1362 0.041 Uiso 1 1 calc R . .
C22 C -0.0903(9) 0.3487(11) 0.0253(9) 0.042(3) Uani 1 1 d . . .
H22A H -0.0908 0.2817 -0.0061 0.050 Uiso 1 1 calc R . .
H22B H -0.0124 0.3891 0.0567 0.050 Uiso 1 1 calc R . .
C23 C -0.1597(10) 0.4033(10) -0.0611(10) 0.046(3) Uani 1 1 d . . .
H23A H -0.1531 0.4730 -0.0314 0.055 Uiso 1 1 calc R . .
H23B H -0.1305 0.4082 -0.1166 0.055 Uiso 1 1 calc R . .
C24 C -0.2802(10) 0.3460(13) -0.1066(9) 0.053(4) Uani 1 1 d . . .
H24A H -0.2875 0.2793 -0.1434 0.064 Uiso 1 1 calc R . .
H24B H -0.3241 0.3843 -0.1579 0.064 Uiso 1 1 calc R . .
C25 C -0.3256(10) 0.3304(14) -0.0227(11) 0.060(4) Uani 1 1 d . . .
H25A H -0.4031 0.2892 -0.0541 0.072 Uiso 1 1 calc R . .
H25B H -0.3258 0.3969 0.0090 0.072 Uiso 1 1 calc R . .
C26 C -0.2544(9) 0.2759(10) 0.0634(9) 0.044(3) Uani 1 1 d . . .
H26A H -0.2844 0.2687 0.1183 0.053 Uiso 1 1 calc R . .
H26B H -0.2592 0.2071 0.0329 0.053 Uiso 1 1 calc R . .
C31 C 0.0268(7) 0.4082(6) 0.3155(7) 0.0202(17) Uani 1 1 d . . .
H31A H -0.0333 0.4400 0.3183 0.024 Uiso 1 1 calc R . .
C32 C 0.0936(7) 0.3877(7) 0.4271(7) 0.0243(18) Uani 1 1 d . . .
H32A H 0.0421 0.3461 0.4536 0.029 Uiso 1 1 calc R . .
H32B H 0.1476 0.3489 0.4246 0.029 Uiso 1 1 calc R . .
C33 C 0.0987(8) 0.4797(7) 0.2773(8) 0.031(2) Uani 1 1 d . . .
H33A H 0.0522 0.4969 0.2096 0.037 Uiso 1 1 calc R . .
H33B H 0.1528 0.4460 0.2657 0.037 Uiso 1 1 calc R . .
C34 C 0.1625(9) 0.5787(8) 0.3538(10) 0.040(3) Uani 1 1 d . . .
H34A H 0.2132 0.6213 0.3271 0.048 Uiso 1 1 calc R . .
H34B H 0.1091 0.6173 0.3587 0.048 Uiso 1 1 calc R . .
C35 C 0.2283(8) 0.5557(8) 0.4599(9) 0.037(2) Uani 1 1 d . . .
H35A H 0.2869 0.5235 0.4561 0.044 Uiso 1 1 calc R . .
H35B H 0.2650 0.6198 0.5084 0.044 Uiso 1 1 calc R . .
C36 C 0.1551(9) 0.4860(8) 0.5010(9) 0.038(2) Uani 1 1 d . . .
H36A H 0.1007 0.5206 0.5107 0.046 Uiso 1 1 calc R . .
H36B H 0.2012 0.4704 0.5697 0.046 Uiso 1 1 calc R . .
C41 C 0.3114(7) 0.2492(7) 0.6023(6) 0.0224(18) Uani 1 1 d . . .
H41A H 0.2788 0.2036 0.6419 0.027 Uiso 1 1 calc R . .
H41B H 0.2784 0.3086 0.5948 0.027 Uiso 1 1 calc R . .
C42 C 0.4925(7) 0.3509(7) 0.6017(7) 0.0248(18) Uani 1 1 d . . .
H42A H 0.4658 0.4138 0.5929 0.030 Uiso 1 1 calc R . .
H42B H 0.5739 0.3702 0.6409 0.030 Uiso 1 1 calc R . .
C43 C 0.2831(7) 0.1942(6) 0.4963(6) 0.0198(16) Uani 1 1 d . . .
H43A H 0.2015 0.1767 0.4576 0.024 Uiso 1 1 calc R . .
H43B H 0.3078 0.1303 0.5040 0.024 Uiso 1 1 calc R . .
C44 C 0.4655(7) 0.2940(7) 0.4954(7) 0.0220(17) Uani 1 1 d . . .
H44A H 0.4974 0.2340 0.5042 0.026 Uiso 1 1 calc R . .
H44B H 0.4996 0.3386 0.4561 0.026 Uiso 1 1 calc R . .
C45 C 0.4376(8) 0.2850(7) 0.6631(7) 0.0253(19) Uani 1 1 d . . .
H45A H 0.4533 0.3244 0.7305 0.030 Uiso 1 1 calc R . .
H45B H 0.4696 0.2253 0.6775 0.030 Uiso 1 1 calc R . .
C46 C 0.3391(6) 0.2597(6) 0.4334(6) 0.0180(16) Uani 1 1 d . . .
H46A H 0.3122 0.3232 0.4300 0.022 Uiso 1 1 calc R . .
C51 C 0.2983(7) 0.0675(6) 0.2893(7) 0.0198(17) Uani 1 1 d . . .
H51A H 0.2893 0.0479 0.2162 0.024 Uiso 1 1 calc R . .
C52 C 0.2031(7) -0.0072(7) 0.3041(7) 0.0231(18) Uani 1 1 d . . .
H52A H 0.2075 0.0076 0.3758 0.028 Uiso 1 1 calc R . .
H52B H 0.1309 0.0015 0.2551 0.028 Uiso 1 1 calc R . .
C53 C 0.2104(8) -0.1165(7) 0.2851(8) 0.028(2) Uani 1 1 d . . .
H53A H 0.1970 -0.1337 0.2111 0.033 Uiso 1 1 calc R . .
H53B H 0.1518 -0.1629 0.2998 0.033 Uiso 1 1 calc R . .
C54 C 0.4181(7) -0.0585(7) 0.3373(7) 0.0238(18) Uani 1 1 d . . .
H54A H 0.4108 -0.0734 0.2647 0.029 Uiso 1 1 calc R . .
H54B H 0.4911 -0.0676 0.3842 0.029 Uiso 1 1 calc R . .
C55 C 0.4125(7) 0.0520(6) 0.3580(7) 0.0197(16) Uani 1 1 d . . .
H55A H 0.4261 0.0687 0.4322 0.024 Uiso 1 1 calc R . .
H55B H 0.4711 0.0982 0.3434 0.024 Uiso 1 1 calc R . .
C56 C 0.3259(8) -0.1321(7) 0.3550(8) 0.0268(19) Uani 1 1 d . . .
H56A H 0.3366 -0.1210 0.4290 0.032 Uiso 1 1 calc R . .
H56B H 0.3292 -0.2026 0.3386 0.032 Uiso 1 1 calc R . .
C61 C 0.3773(7) 0.3785(6) 0.2388(7) 0.0237(18) Uani 1 1 d . . .
H61A H 0.3861 0.4114 0.3070 0.028 Uiso 1 1 calc R . .
H61B H 0.3023 0.3781 0.1877 0.028 Uiso 1 1 calc R . .
C62 C 0.3894(6) 0.2687(6) 0.2473(6) 0.0173(16) Uani 1 1 d . . .
H62A H 0.4651 0.2720 0.3008 0.021 Uiso 1 1 calc R . .
C63 C 0.3826(8) 0.2184(7) 0.1448(7) 0.0238(18) Uani 1 1 d . . .
H63A H 0.3075 0.2116 0.0907 0.029 Uiso 1 1 calc R . .
H63B H 0.3950 0.1495 0.1530 0.029 Uiso 1 1 calc R . .
C64 C 0.4667(8) 0.4391(7) 0.2037(8) 0.032(2) Uani 1 1 d . . .
H64A H 0.4565 0.5086 0.1956 0.038 Uiso 1 1 calc R . .
H64B H 0.5415 0.4443 0.2579 0.038 Uiso 1 1 calc R . .
C65 C 0.4691(8) 0.2802(7) 0.1096(8) 0.029(2) Uani 1 1 d . . .
H65A H 0.5444 0.2806 0.1600 0.034 Uiso 1 1 calc R . .
H65B H 0.4600 0.2473 0.0412 0.034 Uiso 1 1 calc R . .
C66 C 0.4587(9) 0.3874(7) 0.1010(8) 0.031(2) Uani 1 1 d . . .
H66A H 0.3864 0.3877 0.0454 0.037 Uiso 1 1 calc R . .
H66B H 0.5183 0.4257 0.0818 0.037 Uiso 1 1 calc R . .
Al80 Al 0.1481(4) 0.3108(4) 0.7827(4) 0.0249(10) Uani 0.779(7) 1 d PD A 1
Cl81 Cl 0.0533(4) 0.3413(4) 0.8712(4) 0.0342(11) Uani 0.779(7) 1 d PDU A 1
Cl82 Cl 0.2532(3) 0.4517(3) 0.7823(3) 0.0476(11) Uani 0.779(7) 1 d PDU A 1
Cl83 Cl 0.2404(4) 0.2077(4) 0.8578(3) 0.0582(14) Uani 0.779(7) 1 d PDU A 1
Cl84 Cl 0.0379(4) 0.2422(4) 0.6296(3) 0.0323(11) Uani 0.779(7) 1 d PDU A 1
Al90 Al 0.1411(12) 0.2832(9) 0.7911(13) 0.033(3) Uani 0.221(7) 1 d PDU A 2
Cl91 Cl 0.0840(15) 0.3492(16) 0.8985(14) 0.032(3) Uani 0.221(7) 1 d PDU A 2
Cl92 Cl 0.2911(11) 0.3891(12) 0.8097(11) 0.048(3) Uani 0.221(7) 1 d PDU A 2
Cl93 Cl 0.0286(17) 0.2727(15) 0.6349(13) 0.037(4) Uani 0.221(7) 1 d PDU A 2
Cl94 Cl 0.1581(13) 0.1382(10) 0.8345(11) 0.049(3) Uani 0.221(7) 1 d PDU A 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'
Al Al 0.0645 0.0514 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
P2 Pt1 P1 157.96(8) .
P2 Pt1 Pb1 96.67(5) .
P1 Pt1 Pb1 104.81(5) .
Pt1 Pb1 I1 91.78(3) .
Pt1 Pb1 I1 115.75(3) 2
I1 Pb1 I1 83.11(3) 2
Pb1 I1 Pb1 96.89(3) 2
C11 P1 C31 110.0(4) .
C11 P1 C21 105.1(5) .
C31 P1 C21 100.6(5) .
C11 P1 Pt1 111.8(3) .
C31 P1 Pt1 102.7(3) .
C21 P1 Pt1 125.6(3) .
C51 P2 C62 105.2(4) .
C51 P2 C46 110.7(4) .
C62 P2 C46 103.8(4) .
C51 P2 Pt1 117.4(3) .
C62 P2 Pt1 116.9(3) .
C46 P2 Pt1 101.9(3) .
C13 C11 C12 111.2(8) .
C13 C11 P1 114.6(7) .
C12 C11 P1 116.0(7) .
C13 C11 H11A 104.5 .
C12 C11 H11A 104.5 .
P1 C11 H11A 104.5 .
C15 C12 C11 111.3(8) .
C15 C12 H12A 109.4 .
C11 C12 H12A 109.4 .
C15 C12 H12B 109.4 .
C11 C12 H12B 109.4 .
H12A C12 H12B 108.0 .
C11 C13 C14 110.0(9) .
C11 C13 H13A 109.7 .
C14 C13 H13A 109.7 .
C11 C13 H13B 109.7 .
C14 C13 H13B 109.7 .
H13A C13 H13B 108.2 .
C16 C14 C13 111.3(9) .
C16 C14 H14A 109.4 .
C13 C14 H14A 109.4 .
C16 C14 H14B 109.4 .
C13 C14 H14B 109.4 .
H14A C14 H14B 108.0 .
C16 C15 C12 111.9(9) .
C16 C15 H15A 109.2 .
C12 C15 H15A 109.2 .
C16 C15 H15B 109.2 .
C12 C15 H15B 109.2 .
H15A C15 H15B 107.9 .
C14 C16 C15 112.8(9) .
C14 C16 H16A 109.0 .
C15 C16 H16A 109.0 .
C14 C16 H16B 109.0 .
C15 C16 H16B 109.0 .
H16A C16 H16B 107.8 .
C26 C21 C22 109.8(9) .
C26 C21 P1 117.9(8) .
C22 C21 P1 111.5(7) .
C26 C21 H21A 105.5 .
C22 C21 H21A 105.5 .
P1 C21 H21A 105.5 .
C21 C22 C23 111.7(9) .
C21 C22 H22A 109.3 .
C23 C22 H22A 109.3 .
C21 C22 H22B 109.3 .
C23 C22 H22B 109.3 .
H22A C22 H22B 107.9 .
C24 C23 C22 110.4(10) .
C24 C23 H23A 109.6 .
C22 C23 H23A 109.6 .
C24 C23 H23B 109.6 .
C22 C23 H23B 109.6 .
H23A C23 H23B 108.1 .
C23 C24 C25 111.2(11) .
C23 C24 H24A 109.4 .
C25 C24 H24A 109.4 .
C23 C24 H24B 109.4 .
C25 C24 H24B 109.4 .
H24A C24 H24B 108.0 .
C24 C25 C26 111.1(10) .
C24 C25 H25A 109.4 .
C26 C25 H25A 109.4 .
C24 C25 H25B 109.4 .
C26 C25 H25B 109.4 .
H25A C25 H25B 108.0 .
C21 C26 C25 111.0(10) .
C21 C26 H26A 109.4 .
C25 C26 H26A 109.4 .
C21 C26 H26B 109.4 .
C25 C26 H26B 109.4 .
H26A C26 H26B 108.0 .
C33 C31 C32 111.1(7) .
C33 C31 P1 110.3(7) .
C32 C31 P1 111.0(6) .
C33 C31 H31A 108.1 .
C32 C31 H31A 108.1 .
P1 C31 H31A 108.1 .
C36 C32 C31 111.5(8) .
C36 C32 H32A 109.3 .
C31 C32 H32A 109.3 .
C36 C32 H32B 109.3 .
C31 C32 H32B 109.3 .
H32A C32 H32B 108.0 .
C31 C33 C34 112.8(9) .
C31 C33 H33A 109.0 .
C34 C33 H33A 109.0 .
C31 C33 H33B 109.0 .
C34 C33 H33B 109.0 .
H33A C33 H33B 107.8 .
C35 C34 C33 110.8(8) .
C35 C34 H34A 109.5 .
C33 C34 H34A 109.5 .
C35 C34 H34B 109.5 .
C33 C34 H34B 109.5 .
H34A C34 H34B 108.1 .
C36 C35 C34 111.3(9) .
C36 C35 H35A 109.4 .
C34 C35 H35A 109.4 .
C36 C35 H35B 109.4 .
C34 C35 H35B 109.4 .
H35A C35 H35B 108.0 .
C35 C36 C32 111.4(9) .
C35 C36 H36A 109.4 .
C32 C36 H36A 109.4 .
C35 C36 H36B 109.4 .
C32 C36 H36B 109.4 .
H36A C36 H36B 108.0 .
C43 C41 C45 111.5(7) .
C43 C41 H41A 109.3 .
C45 C41 H41A 109.3 .
C43 C41 H41B 109.3 .
C45 C41 H41B 109.3 .
H41A C41 H41B 108.0 .
C44 C42 C45 110.7(7) .
C44 C42 H42A 109.5 .
C45 C42 H42A 109.5 .
C44 C42 H42B 109.5 .
C45 C42 H42B 109.5 .
H42A C42 H42B 108.1 .
C41 C43 C46 111.6(7) .
C41 C43 H43A 109.3 .
C46 C43 H43A 109.3 .
C41 C43 H43B 109.3 .
C46 C43 H43B 109.3 .
H43A C43 H43B 108.0 .
C42 C44 C46 111.0(7) .
C42 C44 H44A 109.4 .
C46 C44 H44A 109.4 .
C42 C44 H44B 109.4 .
C46 C44 H44B 109.4 .
H44A C44 H44B 108.0 .
C42 C45 C41 111.1(7) .
C42 C45 H45A 109.4 .
C41 C45 H45A 109.4 .
C42 C45 H45B 109.4 .
C41 C45 H45B 109.4 .
H45A C45 H45B 108.0 .
C44 C46 C43 110.3(7) .
C44 C46 P2 118.4(6) .
C43 C46 P2 111.5(5) .
C44 C46 H46A 105.1 .
C43 C46 H46A 105.1 .
P2 C46 H46A 105.1 .
C55 C51 C52 111.8(7) .
C55 C51 P2 114.7(6) .
C52 C51 P2 113.5(6) .
C55 C51 H51A 105.3 .
C52 C51 H51A 105.3 .
P2 C51 H51A 105.3 .
C53 C52 C51 110.6(7) .
C53 C52 H52A 109.5 .
C51 C52 H52A 109.5 .
C53 C52 H52B 109.5 .
C51 C52 H52B 109.5 .
H52A C52 H52B 108.1 .
C52 C53 C56 111.5(7) .
C52 C53 H53A 109.3 .
C56 C53 H53A 109.3 .
C52 C53 H53B 109.3 .
C56 C53 H53B 109.3 .
H53A C53 H53B 108.0 .
C56 C54 C55 110.9(7) .
C56 C54 H54A 109.5 .
C55 C54 H54A 109.5 .
C56 C54 H54B 109.5 .
C55 C54 H54B 109.5 .
H54A C54 H54B 108.1 .
C51 C55 C54 110.7(7) .
C51 C55 H55A 109.5 .
C54 C55 H55A 109.5 .
C51 C55 H55B 109.5 .
C54 C55 H55B 109.5 .
H55A C55 H55B 108.1 .
C54 C56 C53 110.5(7) .
C54 C56 H56A 109.6 .
C53 C56 H56A 109.6 .
C54 C56 H56B 109.6 .
C53 C56 H56B 109.6 .
H56A C56 H56B 108.1 .
C62 C61 C64 109.9(7) .
C62 C61 H61A 109.7 .
C64 C61 H61A 109.7 .
C62 C61 H61B 109.7 .
C64 C61 H61B 109.7 .
H61A C61 H61B 108.2 .
C63 C62 C61 110.6(7) .
C63 C62 P2 114.6(6) .
C61 C62 P2 109.0(6) .
C63 C62 H62A 107.5 .
C61 C62 H62A 107.5 .
P2 C62 H62A 107.5 .
C62 C63 C65 111.3(7) .
C62 C63 H63A 109.4 .
C65 C63 H63A 109.4 .
C62 C63 H63B 109.4 .
C65 C63 H63B 109.4 .
H63A C63 H63B 108.0 .
C66 C64 C61 111.0(7) .
C66 C64 H64A 109.4 .
C61 C64 H64A 109.4 .
C66 C64 H64B 109.4 .
C61 C64 H64B 109.4 .
H64A C64 H64B 108.0 .
C66 C65 C63 112.0(8) .
C66 C65 H65A 109.2 .
C63 C65 H65A 109.2 .
C66 C65 H65B 109.2 .
C63 C65 H65B 109.2 .
H65A C65 H65B 107.9 .
C65 C66 C64 110.7(8) .
C65 C66 H66A 109.5 .
C64 C66 H66A 109.5 .
C65 C66 H66B 109.5 .
C64 C66 H66B 109.5 .
H66A C66 H66B 108.1 .
Cl83 Al80 Cl84 109.2(3) .
Cl83 Al80 Cl82 111.9(3) .
Cl84 Al80 Cl82 111.8(3) .
Cl83 Al80 Cl81 107.0(3) .
Cl84 Al80 Cl81 109.4(3) .
Cl82 Al80 Cl81 107.4(3) .
Cl93 Al90 Cl94 111.8(9) .
Cl93 Al90 Cl92 107.5(10) .
Cl94 Al90 Cl92 115.8(10) .
Cl93 Al90 Cl91 111.5(10) .
Cl94 Al90 Cl91 105.6(9) .
Cl92 Al90 Cl91 104.6(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P2 2.285(2) .
Pt1 P1 2.334(2) .
Pt1 Pb1 2.6199(7) .
Pb1 I1 2.9167(13) .
Pb1 I1 3.0919(12) 2
I1 Pb1 3.0919(12) 2
P1 C11 1.839(9) .
P1 C31 1.845(9) .
P1 C21 1.869(9) .
P2 C51 1.847(9) .
P2 C62 1.853(8) .
P2 C46 1.859(8) .
C11 C13 1.527(14) .
C11 C12 1.540(12) .
C11 H11A 1.0000 .
C12 C15 1.516(13) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.549(14) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C16 1.511(16) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.523(17) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C21 C26 1.490(15) .
C21 C22 1.531(14) .
C21 H21A 1.0000 .
C22 C23 1.553(15) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.509(18) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.514(17) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.558(16) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C31 C33 1.485(13) .
C31 C32 1.555(12) .
C31 H31A 1.0000 .
C32 C36 1.522(13) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.548(15) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.504(16) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.509(15) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C41 C43 1.504(12) .
C41 C45 1.537(12) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C44 1.522(12) .
C42 C45 1.533(13) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C46 1.556(11) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C46 1.540(11) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 1.0000 .
C51 C55 1.537(11) .
C51 C52 1.541(11) .
C51 H51A 1.0000 .
C52 C53 1.528(13) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C56 1.556(13) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C56 1.524(13) .
C54 C55 1.540(12) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C61 C62 1.541(12) .
C61 C64 1.555(12) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.523(12) .
C62 H62A 1.0000 .
C63 C65 1.533(12) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C66 1.526(14) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.501(14) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
Al80 Cl83 2.120(6) .
Al80 Cl84 2.126(5) .
Al80 Cl82 2.132(6) .
Al80 Cl81 2.157(4) .
Al90 Cl93 2.119(8) .
Al90 Cl94 2.125(7) .
Al90 Cl92 2.132(7) .
Al90 Cl91 2.158(6) .
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_4
P2 Pt1 Pb1 I1 126.79(6) . .
P1 Pt1 Pb1 I1 -58.15(6) . .
P2 Pt1 Pb1 I1 43.58(6) . 2
P1 Pt1 Pb1 I1 -141.36(6) . 2
Pt1 Pb1 I1 Pb1 -115.73(3) . 2
I1 Pb1 I1 Pb1 0.0 2 2
P2 Pt1 P1 C11 -86.4(4) . .
Pb1 Pt1 P1 C11 106.8(3) . .
P2 Pt1 P1 C31 31.4(4) . .
Pb1 Pt1 P1 C31 -135.4(3) . .
P2 Pt1 P1 C21 144.5(5) . .
Pb1 Pt1 P1 C21 -22.3(5) . .
P1 Pt1 P2 C51 124.7(4) . .
Pb1 Pt1 P2 C51 -68.1(3) . .
P1 Pt1 P2 C62 -108.8(3) . .
Pb1 Pt1 P2 C62 58.4(3) . .
P1 Pt1 P2 C46 3.6(4) . .
Pb1 Pt1 P2 C46 170.8(3) . .
C31 P1 C11 C13 -93.9(8) . .
C21 P1 C11 C13 158.6(7) . .
Pt1 P1 C11 C13 19.5(8) . .
C31 P1 C11 C12 37.8(8) . .
C21 P1 C11 C12 -69.7(8) . .
Pt1 P1 C11 C12 151.2(6) . .
C13 C11 C12 C15 -56.2(11) . .
P1 C11 C12 C15 170.5(8) . .
C12 C11 C13 C14 56.7(11) . .
P1 C11 C13 C14 -169.3(7) . .
C11 C13 C14 C16 -55.7(12) . .
C11 C12 C15 C16 53.4(12) . .
C13 C14 C16 C15 54.0(13) . .
C12 C15 C16 C14 -53.1(13) . .
C11 P1 C21 C26 -15.8(10) . .
C31 P1 C21 C26 -130.1(9) . .
Pt1 P1 C21 C26 115.8(8) . .
C11 P1 C21 C22 -144.2(9) . .
C31 P1 C21 C22 101.5(9) . .
Pt1 P1 C21 C22 -12.6(11) . .
C26 C21 C22 C23 57.2(14) . .
P1 C21 C22 C23 -170.1(9) . .
C21 C22 C23 C24 -56.0(15) . .
C22 C23 C24 C25 55.1(16) . .
C23 C24 C25 C26 -55.8(18) . .
C22 C21 C26 C25 -57.1(14) . .
P1 C21 C26 C25 173.7(9) . .
C24 C25 C26 C21 57.2(17) . .
C11 P1 C31 C33 -179.2(6) . .
C21 P1 C31 C33 -68.7(7) . .
Pt1 P1 C31 C33 61.7(6) . .
C11 P1 C31 C32 57.2(7) . .
C21 P1 C31 C32 167.6(6) . .
Pt1 P1 C31 C32 -61.9(6) . .
C33 C31 C32 C36 52.8(10) . .
P1 C31 C32 C36 176.0(6) . .
C32 C31 C33 C34 -52.7(10) . .
P1 C31 C33 C34 -176.3(7) . .
C31 C33 C34 C35 54.9(11) . .
C33 C34 C35 C36 -55.9(12) . .
C34 C35 C36 C32 57.0(12) . .
C31 C32 C36 C35 -54.7(11) . .
C45 C41 C43 C46 -55.0(10) . .
C45 C42 C44 C46 57.3(10) . .
C44 C42 C45 C41 -56.5(10) . .
C43 C41 C45 C42 55.7(10) . .
C42 C44 C46 C43 -56.1(9) . .
C42 C44 C46 P2 173.8(6) . .
C41 C43 C46 C44 55.2(9) . .
C41 C43 C46 P2 -171.1(6) . .
C51 P2 C46 C44 77.3(7) . .
C62 P2 C46 C44 -35.1(7) . .
Pt1 P2 C46 C44 -157.1(6) . .
C51 P2 C46 C43 -52.3(7) . .
C62 P2 C46 C43 -164.7(6) . .
Pt1 P2 C46 C43 73.4(6) . .
C62 P2 C51 C55 62.1(7) . .
C46 P2 C51 C55 -49.5(7) . .
Pt1 P2 C51 C55 -165.9(5) . .
C62 P2 C51 C52 -167.7(6) . .
C46 P2 C51 C52 80.8(7) . .
Pt1 P2 C51 C52 -35.6(7) . .
C55 C51 C52 C53 -55.0(10) . .
P2 C51 C52 C53 173.3(6) . .
C51 C52 C53 C56 55.1(10) . .
C52 C51 C55 C54 55.8(9) . .
P2 C51 C55 C54 -173.2(6) . .
C56 C54 C55 C51 -56.9(10) . .
C55 C54 C56 C53 57.0(10) . .
C52 C53 C56 C54 -56.6(10) . .
C64 C61 C62 C63 -56.2(9) . .
C64 C61 C62 P2 177.0(6) . .
C51 P2 C62 C63 49.5(7) . .
C46 P2 C62 C63 165.8(6) . .
Pt1 P2 C62 C63 -82.9(6) . .
C51 P2 C62 C61 174.0(6) . .
C46 P2 C62 C61 -69.7(6) . .
Pt1 P2 C62 C61 41.7(6) . .
C61 C62 C63 C65 55.7(10) . .
P2 C62 C63 C65 179.4(6) . .
C62 C61 C64 C66 56.8(11) . .
C62 C63 C65 C66 -56.0(11) . .
C63 C65 C66 C64 56.1(11) . .
C61 C64 C66 C65 -56.7(11) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 134 41 ' '
