#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179851 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/47/7014733.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_7014733
loop_
_publ_author_name
'Snelders, Dennis J. M.'
'Siegler, Maxime A.'
'von Chrzanowski, Lars S.'
'Spek, Anthony L.'
'van Koten, Gerard'
'Gebbink, Robertus J. M. Klein'
_publ_section_title
;
 Coulombic inter-ligand repulsion effects on the Pt(ii) coordination
 chemistry of oligocationic, ammonium-functionalized triarylphosphines
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2588
_journal_paper_doi               10.1039/c0dt01105c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C84 H150 I2 N12 P2 Pt, 12(I)'
_chemical_formula_sum            'C84 H150 I14 N12 P2 Pt'
_chemical_formula_weight         3361.79
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.202(1)
_cell_angle_beta                 103.197(1)
_cell_angle_gamma                113.487(1)
_cell_formula_units_Z            1
_cell_length_a                   14.5266(2)
_cell_length_b                   16.8586(1)
_cell_length_c                   17.1335(2)
_cell_measurement_reflns_used    31244
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.56
_cell_volume                     3550.37(8)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52744
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.088
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.765
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         16172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+6.2885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                13846
_reflns_number_total             16172
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0DT01105C.TXT
_cod_data_source_block           trans-10a
_cod_database_code               7014733
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 0.5000 0.0000 0.0000 0.01599(6) Uani 1 2 d S . .
I1 I 0.58345(2) 0.128913(18) -0.064050(17) 0.02290(7) Uani 1 1 d . . .
P1 P 0.56641(8) 0.10598(7) 0.13316(6) 0.01637(19) Uani 1 1 d . . .
N11 N 0.7397(3) -0.1460(3) 0.2512(3) 0.0301(8) Uani 1 1 d . . .
N12 N 0.7236(4) 0.1690(3) 0.5082(3) 0.0372(10) Uani 1 1 d . . .
C11 C 0.6444(3) 0.0833(3) 0.2180(3) 0.0204(8) Uani 1 1 d . . .
C12 C 0.6826(3) 0.0203(3) 0.1994(3) 0.0215(8) Uani 1 1 d . . .
H12 H 0.6596 -0.0176 0.1427 0.026 Uiso 1 1 calc R . .
C13 C 0.7549(4) 0.0128(3) 0.2642(3) 0.0265(9) Uani 1 1 d . . .
C14 C 0.7883(3) 0.0684(3) 0.3460(3) 0.0271(9) Uani 1 1 d . . .
H14 H 0.8377 0.0636 0.3895 0.032 Uiso 1 1 calc R . .
C15 C 0.7511(3) 0.1319(3) 0.3666(3) 0.0261(9) Uani 1 1 d . . .
C16 C 0.6802(3) 0.1386(3) 0.3019(3) 0.0236(9) Uani 1 1 d . . .
H16 H 0.6552 0.1820 0.3150 0.028 Uiso 1 1 calc R . .
C17 C 0.7998(4) -0.0522(3) 0.2430(3) 0.0308(10) Uani 1 1 d . . .
H17A H 0.8749 -0.0241 0.2808 0.037 Uiso 1 1 calc R . .
H17B H 0.7999 -0.0602 0.1843 0.037 Uiso 1 1 calc R . .
C18 C 0.7416(5) -0.1392(4) 0.3402(3) 0.0436(13) Uani 1 1 d . . .
H18A H 0.7019 -0.1068 0.3552 0.065 Uiso 1 1 calc R . .
H18B H 0.8157 -0.1057 0.3789 0.065 Uiso 1 1 calc R . .
H18C H 0.7085 -0.2006 0.3446 0.065 Uiso 1 1 calc R . .
C19 C 0.7951(5) -0.2012(4) 0.2273(4) 0.0433(13) Uani 1 1 d . . .
H19A H 0.8698 -0.1698 0.2646 0.065 Uiso 1 1 calc R . .
H19B H 0.7920 -0.2080 0.1685 0.065 Uiso 1 1 calc R . .
H19C H 0.7593 -0.2616 0.2333 0.065 Uiso 1 1 calc R . .
C110 C 0.6264(4) -0.1931(4) 0.1926(3) 0.0367(11) Uani 1 1 d . . .
H10A H 0.5897 -0.2539 0.1975 0.055 Uiso 1 1 calc R . .
H10B H 0.6251 -0.1989 0.1343 0.055 Uiso 1 1 calc R . .
H10C H 0.5903 -0.1573 0.2077 0.055 Uiso 1 1 calc R . .
C111 C 0.7934(4) 0.1966(3) 0.4551(3) 0.0320(10) Uani 1 1 d . . .
H11A H 0.8038 0.2574 0.4517 0.038 Uiso 1 1 calc R . .
H11B H 0.8643 0.2029 0.4845 0.038 Uiso 1 1 calc R . .
C112 C 0.6170(5) 0.1635(5) 0.4713(4) 0.0480(14) Uani 1 1 d . . .
H12A H 0.6263 0.2205 0.4599 0.072 Uiso 1 1 calc R . .
H12B H 0.5783 0.1539 0.5114 0.072 Uiso 1 1 calc R . .
H12C H 0.5763 0.1123 0.4183 0.072 Uiso 1 1 calc R . .
C113 C 0.7780(6) 0.2403(5) 0.5932(4) 0.064(2) Uani 1 1 d . . .
H13A H 0.8448 0.2405 0.6216 0.096 Uiso 1 1 calc R . .
H13B H 0.7313 0.2271 0.6272 0.096 Uiso 1 1 calc R . .
H13C H 0.7936 0.3003 0.5865 0.096 Uiso 1 1 calc R . .
C114 C 0.7083(8) 0.0789(5) 0.5169(5) 0.069(2) Uani 1 1 d . . .
H14A H 0.7777 0.0829 0.5445 0.103 Uiso 1 1 calc R . .
H14B H 0.6743 0.0327 0.4608 0.103 Uiso 1 1 calc R . .
H14C H 0.6627 0.0616 0.5513 0.103 Uiso 1 1 calc R . .
N21 N 0.1049(3) -0.0822(3) 0.1158(3) 0.0427(12) Uani 1 1 d . . .
N22 N 0.4280(3) 0.3593(3) 0.3220(3) 0.0301(9) Uani 1 1 d . . .
C21 C 0.4608(3) 0.1194(3) 0.1659(3) 0.0181(8) Uani 1 1 d . . .
C22 C 0.3539(3) 0.0587(3) 0.1194(3) 0.0213(8) Uani 1 1 d . . .
H22 H 0.3363 0.0117 0.0694 0.026 Uiso 1 1 calc R . .
C23 C 0.2722(3) 0.0661(3) 0.1452(3) 0.0254(9) Uani 1 1 d . . .
C24 C 0.2990(4) 0.1355(3) 0.2184(3) 0.0277(10) Uani 1 1 d . . .
H24 H 0.2442 0.1393 0.2378 0.033 Uiso 1 1 calc R . .
C25 C 0.4041(4) 0.1989(3) 0.2632(3) 0.0229(9) Uani 1 1 d . . .
C26 C 0.4847(3) 0.1915(3) 0.2364(3) 0.0196(8) Uani 1 1 d . . .
H26 H 0.5569 0.2359 0.2662 0.024 Uiso 1 1 calc R . .
C27 C 0.1569(4) 0.0041(3) 0.0923(4) 0.0346(11) Uani 1 1 d . . .
H27A H 0.1515 -0.0142 0.0322 0.041 Uiso 1 1 calc R . .
H27B H 0.1162 0.0388 0.0975 0.041 Uiso 1 1 calc R . .
C28 C 0.1151(5) -0.0597(4) 0.2066(5) 0.0525(16) Uani 1 1 d . . .
H28A H 0.0866 -0.0169 0.2197 0.079 Uiso 1 1 calc R . .
H28B H 0.1905 -0.0317 0.2417 0.079 Uiso 1 1 calc R . .
H28C H 0.0750 -0.1156 0.2185 0.079 Uiso 1 1 calc R . .
C29 C -0.0117(4) -0.1305(4) 0.0633(5) 0.062(2) Uani 1 1 d . . .
H29A H -0.0196 -0.1463 0.0031 0.092 Uiso 1 1 calc R . .
H29B H -0.0437 -0.0903 0.0756 0.092 Uiso 1 1 calc R . .
H29C H -0.0477 -0.1862 0.0768 0.092 Uiso 1 1 calc R . .
C210 C 0.1527(5) -0.1452(4) 0.0950(5) 0.0573(19) Uani 1 1 d . . .
H10D H 0.1435 -0.1608 0.0347 0.086 Uiso 1 1 calc R . .
H10E H 0.1166 -0.2010 0.1085 0.086 Uiso 1 1 calc R . .
H10F H 0.2289 -0.1146 0.1285 0.086 Uiso 1 1 calc R . .
C211 C 0.4341(4) 0.2764(3) 0.3408(3) 0.0277(10) Uani 1 1 d . . .
H11C H 0.5077 0.2957 0.3773 0.033 Uiso 1 1 calc R . .
H11D H 0.3860 0.2540 0.3730 0.033 Uiso 1 1 calc R . .
C212 C 0.4930(4) 0.3927(3) 0.2678(3) 0.0341(11) Uani 1 1 d . . .
H12D H 0.4617 0.3465 0.2119 0.051 Uiso 1 1 calc R . .
H12E H 0.5663 0.4040 0.2944 0.051 Uiso 1 1 calc R . .
H12F H 0.4936 0.4495 0.2618 0.051 Uiso 1 1 calc R . .
C213 C 0.4726(6) 0.4329(4) 0.4058(4) 0.0482(15) Uani 1 1 d . . .
H13D H 0.4729 0.4885 0.3964 0.072 Uiso 1 1 calc R . .
H13E H 0.5457 0.4455 0.4352 0.072 Uiso 1 1 calc R . .
H13F H 0.4283 0.4126 0.4403 0.072 Uiso 1 1 calc R . .
C214 C 0.3152(4) 0.3368(4) 0.2786(4) 0.0427(13) Uani 1 1 d . . .
H14D H 0.2719 0.3128 0.3128 0.064 Uiso 1 1 calc R . .
H14E H 0.2874 0.2907 0.2230 0.064 Uiso 1 1 calc R . .
H14F H 0.3120 0.3920 0.2715 0.064 Uiso 1 1 calc R . .
N31 N 1.0229(3) 0.4027(3) 0.3112(3) 0.0361(10) Uani 1 1 d . . .
N32 N 0.6652(3) 0.4546(3) 0.0378(3) 0.0324(9) Uani 1 1 d . . .
C31 C 0.6631(3) 0.2234(3) 0.1494(3) 0.0191(8) Uani 1 1 d . . .
C32 C 0.7722(3) 0.2473(3) 0.1757(3) 0.0218(8) Uani 1 1 d . . .
H32 H 0.7941 0.2029 0.1853 0.026 Uiso 1 1 calc R . .
C33 C 0.8484(3) 0.3350(3) 0.1879(3) 0.0261(9) Uani 1 1 d . . .
C34 C 0.8156(4) 0.3991(3) 0.1716(3) 0.0308(10) Uani 1 1 d . . .
H34 H 0.8677 0.4592 0.1801 0.037 Uiso 1 1 calc R . .
C35 C 0.7075(3) 0.3766(3) 0.1429(3) 0.0250(9) Uani 1 1 d . . .
C36 C 0.6315(3) 0.2881(3) 0.1321(3) 0.0214(8) Uani 1 1 d . . .
H36 H 0.5577 0.2719 0.1129 0.026 Uiso 1 1 calc R . .
C37 C 0.9653(4) 0.3595(3) 0.2158(3) 0.0328(11) Uani 1 1 d . . .
H37A H 1.0011 0.4025 0.1876 0.039 Uiso 1 1 calc R . .
H37B H 0.9723 0.3035 0.1966 0.039 Uiso 1 1 calc R . .
C38 C 1.0223(5) 0.4916(4) 0.3431(4) 0.0456(14) Uani 1 1 d . . .
H38A H 0.9488 0.4806 0.3355 0.068 Uiso 1 1 calc R . .
H38B H 1.0522 0.5317 0.3113 0.068 Uiso 1 1 calc R . .
H38C H 1.0655 0.5206 0.4033 0.068 Uiso 1 1 calc R . .
C39 C 1.1362(4) 0.4197(5) 0.3267(5) 0.0567(17) Uani 1 1 d . . .
H39A H 1.1772 0.4496 0.3873 0.085 Uiso 1 1 calc R . .
H39B H 1.1680 0.4590 0.2950 0.085 Uiso 1 1 calc R . .
H39C H 1.1373 0.3614 0.3080 0.085 Uiso 1 1 calc R . .
C310 C 0.9764(4) 0.3407(4) 0.3581(4) 0.0437(13) Uani 1 1 d . . .
H10G H 0.9037 0.3313 0.3516 0.066 Uiso 1 1 calc R . .
H10H H 1.0202 0.3679 0.4182 0.066 Uiso 1 1 calc R . .
H10I H 0.9747 0.2819 0.3354 0.066 Uiso 1 1 calc R . .
C311 C 0.6779(4) 0.4488(3) 0.1267(3) 0.0307(10) Uani 1 1 d . . .
H11E H 0.7334 0.5086 0.1677 0.037 Uiso 1 1 calc R . .
H11F H 0.6099 0.4367 0.1369 0.037 Uiso 1 1 calc R . .
C312 C 0.6543(5) 0.5401(4) 0.0369(4) 0.0467(15) Uani 1 1 d . . .
H12G H 0.6404 0.5437 -0.0207 0.070 Uiso 1 1 calc R . .
H12H H 0.7206 0.5938 0.0749 0.070 Uiso 1 1 calc R . .
H12I H 0.5949 0.5381 0.0558 0.070 Uiso 1 1 calc R . .
C313 C 0.7592(4) 0.4606(4) 0.0119(4) 0.0444(13) Uani 1 1 d . . .
H13G H 0.7476 0.4653 -0.0454 0.067 Uiso 1 1 calc R . .
H13H H 0.7674 0.4057 0.0126 0.067 Uiso 1 1 calc R . .
H13I H 0.8240 0.5146 0.0514 0.067 Uiso 1 1 calc R . .
C314 C 0.5666(4) 0.3721(4) -0.0258(4) 0.0402(12) Uani 1 1 d . . .
H14G H 0.5772 0.3178 -0.0300 0.060 Uiso 1 1 calc R . .
H14H H 0.5534 0.3813 -0.0813 0.060 Uiso 1 1 calc R . .
H14I H 0.5051 0.3638 -0.0075 0.060 Uiso 1 1 calc R . .
I2 I 0.30693(2) 0.24420(2) 0.02764(2) 0.03401(8) Uani 1 1 d . . .
I3 I 0.76032(3) 0.41375(2) 0.42061(3) 0.04546(10) Uani 1 1 d . . .
I4 I 0.96360(3) 0.67755(3) 0.21470(3) 0.05103(11) Uani 1 1 d . . .
I5 I -0.01201(3) 0.12881(3) 0.17301(3) 0.05545(12) Uani 1 1 d . . .
I6A I 0.53854(8) 0.10366(6) 0.67686(5) 0.0606(4) Uani 0.5336(18) 1 d P A 1
I6B I 0.41080(9) -0.05928(7) 0.30562(6) 0.0572(4) Uani 0.4664(18) 1 d P A 2
I7 I 0.93435(9) 0.02276(9) 0.57696(6) 0.0803(4) Uani 0.50 1 d P . .
I8A I 0.4213(4) 0.6460(3) 0.3873(2) 0.0869(15) Uani 0.1636(16) 1 d P B 1
I8B I 0.38035(12) 0.59664(11) 0.27314(13) 0.0728(6) Uani 0.3364(16) 1 d P 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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P1 179.998(2) 2_655 . ?
P1 Pt1 I1 91.15(3) 2_655 2_655 ?
P1 Pt1 I1 88.84(3) . 2_655 ?
P1 Pt1 I1 88.84(3) 2_655 . ?
P1 Pt1 I1 91.16(3) . . ?
I1 Pt1 I1 180.0 2_655 . ?
C21 P1 C11 107.41(18) . . ?
C21 P1 C31 103.44(18) . . ?
C11 P1 C31 98.86(19) . . ?
C21 P1 Pt1 112.07(13) . . ?
C11 P1 Pt1 115.46(14) . . ?
C31 P1 Pt1 118.06(13) . . ?
C110 N11 C18 109.4(4) . . ?
C110 N11 C19 109.2(4) . . ?
C18 N11 C19 108.7(4) . . ?
C110 N11 C17 110.7(4) . . ?
C18 N11 C17 111.4(4) . . ?
C19 N11 C17 107.4(4) . . ?
C114 N12 C112 108.9(5) . . ?
C114 N12 C113 109.9(5) . . ?
C112 N12 C113 107.8(5) . . ?
C114 N12 C111 110.3(5) . . ?
C112 N12 C111 112.2(4) . . ?
C113 N12 C111 107.8(4) . . ?
C16 C11 C12 118.6(4) . . ?
C16 C11 P1 120.0(3) . . ?
C12 C11 P1 120.7(3) . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 C17 120.5(4) . . ?
C12 C13 C17 120.0(4) . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 118.3(4) . . ?
C16 C15 C111 120.4(4) . . ?
C14 C15 C111 121.1(4) . . ?
C15 C16 C11 121.9(4) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C13 C17 N11 114.8(4) . . ?
C13 C17 H17A 108.6 . . ?
N11 C17 H17A 108.6 . . ?
C13 C17 H17B 108.6 . . ?
N11 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
N11 C18 H18A 109.5 . . ?
N11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N11 C19 H19A 109.5 . . ?
N11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N11 C110 H10A 109.5 . . ?
N11 C110 H10B 109.5 . . ?
H10A C110 H10B 109.5 . . ?
N11 C110 H10C 109.5 . . ?
H10A C110 H10C 109.5 . . ?
H10B C110 H10C 109.5 . . ?
C15 C111 N12 115.3(4) . . ?
C15 C111 H11A 108.5 . . ?
N12 C111 H11A 108.5 . . ?
C15 C111 H11B 108.5 . . ?
N12 C111 H11B 108.5 . . ?
H11A C111 H11B 107.5 . . ?
N12 C112 H12A 109.5 . . ?
N12 C112 H12B 109.5 . . ?
H12A C112 H12B 109.5 . . ?
N12 C112 H12C 109.5 . . ?
H12A C112 H12C 109.5 . . ?
H12B C112 H12C 109.5 . . ?
N12 C113 H13A 109.5 . . ?
N12 C113 H13B 109.5 . . ?
H13A C113 H13B 109.5 . . ?
N12 C113 H13C 109.5 . . ?
H13A C113 H13C 109.5 . . ?
H13B C113 H13C 109.5 . . ?
N12 C114 H14A 109.5 . . ?
N12 C114 H14B 109.5 . . ?
H14A C114 H14B 109.5 . . ?
N12 C114 H14C 109.5 . . ?
H14A C114 H14C 109.5 . . ?
H14B C114 H14C 109.5 . . ?
C28 N21 C29 108.6(5) . . ?
C28 N21 C210 110.4(6) . . ?
C29 N21 C210 108.4(4) . . ?
C28 N21 C27 111.4(4) . . ?
C29 N21 C27 107.2(5) . . ?
C210 N21 C27 110.6(4) . . ?
C214 N22 C212 109.2(4) . . ?
C214 N22 C213 109.7(4) . . ?
C212 N22 C213 109.1(4) . . ?
C214 N22 C211 110.5(4) . . ?
C212 N22 C211 111.5(4) . . ?
C213 N22 C211 106.8(4) . . ?
C22 C21 C26 118.6(4) . . ?
C22 C21 P1 120.3(3) . . ?
C26 C21 P1 121.2(3) . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 118.9(4) . . ?
C24 C23 C27 120.0(4) . . ?
C22 C23 C27 121.0(4) . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 C211 121.6(4) . . ?
C26 C25 C211 118.9(4) . . ?
C25 C26 C21 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C23 C27 N21 114.6(5) . . ?
C23 C27 H27A 108.6 . . ?
N21 C27 H27A 108.6 . . ?
C23 C27 H27B 108.6 . . ?
N21 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
N21 C28 H28A 109.5 . . ?
N21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N21 C29 H29A 109.5 . . ?
N21 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N21 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N21 C210 H10D 109.5 . . ?
N21 C210 H10E 109.5 . . ?
H10D C210 H10E 109.5 . . ?
N21 C210 H10F 109.5 . . ?
H10D C210 H10F 109.5 . . ?
H10E C210 H10F 109.5 . . ?
C25 C211 N22 114.2(4) . . ?
C25 C211 H11C 108.7 . . ?
N22 C211 H11C 108.7 . . ?
C25 C211 H11D 108.7 . . ?
N22 C211 H11D 108.7 . . ?
H11C C211 H11D 107.6 . . ?
N22 C212 H12D 109.5 . . ?
N22 C212 H12E 109.5 . . ?
H12D C212 H12E 109.5 . . ?
N22 C212 H12F 109.5 . . ?
H12D C212 H12F 109.5 . . ?
H12E C212 H12F 109.5 . . ?
N22 C213 H13D 109.5 . . ?
N22 C213 H13E 109.5 . . ?
H13D C213 H13E 109.5 . . ?
N22 C213 H13F 109.5 . . ?
H13D C213 H13F 109.5 . . ?
H13E C213 H13F 109.5 . . ?
N22 C214 H14D 109.5 . . ?
N22 C214 H14E 109.5 . . ?
H14D C214 H14E 109.5 . . ?
N22 C214 H14F 109.5 . . ?
H14D C214 H14F 109.5 . . ?
H14E C214 H14F 109.5 . . ?
C310 N31 C38 110.0(5) . . ?
C310 N31 C39 107.9(4) . . ?
C38 N31 C39 109.1(4) . . ?
C310 N31 C37 111.9(4) . . ?
C38 N31 C37 111.1(4) . . ?
C39 N31 C37 106.6(4) . . ?
C313 N32 C314 108.0(4) . . ?
C313 N32 C312 108.7(4) . . ?
C314 N32 C312 109.6(4) . . ?
C313 N32 C311 112.8(4) . . ?
C314 N32 C311 110.5(4) . . ?
C312 N32 C311 107.1(4) . . ?
C36 C31 C32 119.1(4) . . ?
C36 C31 P1 122.1(3) . . ?
C32 C31 P1 118.7(3) . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.3(4) . . ?
C32 C33 C37 120.1(4) . . ?
C34 C33 C37 120.5(4) . . ?
C33 C34 C35 121.3(4) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 118.8(4) . . ?
C34 C35 C311 118.5(4) . . ?
C36 C35 C311 122.7(4) . . ?
C31 C36 C35 120.7(4) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C33 C37 N31 114.3(4) . . ?
C33 C37 H37A 108.7 . . ?
N31 C37 H37A 108.7 . . ?
C33 C37 H37B 108.7 . . ?
N31 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
N31 C38 H38A 109.5 . . ?
N31 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N31 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N31 C39 H39A 109.5 . . ?
N31 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N31 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N31 C310 H10G 109.5 . . ?
N31 C310 H10H 109.5 . . ?
H10G C310 H10H 109.5 . . ?
N31 C310 H10I 109.5 . . ?
H10G C310 H10I 109.5 . . ?
H10H C310 H10I 109.5 . . ?
C35 C311 N32 114.2(4) . . ?
C35 C311 H11E 108.7 . . ?
N32 C311 H11E 108.7 . . ?
C35 C311 H11F 108.7 . . ?
N32 C311 H11F 108.7 . . ?
H11E C311 H11F 107.6 . . ?
N32 C312 H12G 109.5 . . ?
N32 C312 H12H 109.5 . . ?
H12G C312 H12H 109.5 . . ?
N32 C312 H12I 109.5 . . ?
H12G C312 H12I 109.5 . . ?
H12H C312 H12I 109.5 . . ?
N32 C313 H13G 109.5 . . ?
N32 C313 H13H 109.5 . . ?
H13G C313 H13H 109.5 . . ?
N32 C313 H13I 109.5 . . ?
H13G C313 H13I 109.5 . . ?
H13H C313 H13I 109.5 . . ?
N32 C314 H14G 109.5 . . ?
N32 C314 H14H 109.5 . . ?
H14G C314 H14H 109.5 . . ?
N32 C314 H14I 109.5 . . ?
H14G C314 H14I 109.5 . . ?
H14H C314 H14I 109.5 . . ?
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
Pt1 P1 2.3163(10) 2_655 ?
Pt1 P1 2.3163(10) . ?
Pt1 I1 2.6136(3) 2_655 ?
Pt1 I1 2.6136(3) . ?
P1 C21 1.828(4) . ?
P1 C11 1.831(4) . ?
P1 C31 1.833(4) . ?
N11 C110 1.497(6) . ?
N11 C18 1.500(6) . ?
N11 C19 1.511(6) . ?
N11 C17 1.523(6) . ?
N12 C114 1.488(8) . ?
N12 C112 1.491(7) . ?
N12 C113 1.493(7) . ?
N12 C111 1.510(7) . ?
C11 C16 1.399(6) . ?
C11 C12 1.400(6) . ?
C12 C13 1.408(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(7) . ?
C13 C17 1.510(6) . ?
C14 C15 1.401(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(6) . ?
C15 C111 1.505(7) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C110 H10A 0.9800 . ?
C110 H10B 0.9800 . ?
C110 H10C 0.9800 . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 H12A 0.9800 . ?
C112 H12B 0.9800 . ?
C112 H12C 0.9800 . ?
C113 H13A 0.9800 . ?
C113 H13B 0.9800 . ?
C113 H13C 0.9800 . ?
C114 H14A 0.9800 . ?
C114 H14B 0.9800 . ?
C114 H14C 0.9800 . ?
N21 C28 1.485(9) . ?
N21 C29 1.504(7) . ?
N21 C210 1.514(7) . ?
N21 C27 1.531(7) . ?
N22 C214 1.491(7) . ?
N22 C212 1.499(6) . ?
N22 C213 1.505(6) . ?
N22 C211 1.524(6) . ?
C21 C22 1.394(6) . ?
C21 C26 1.398(5) . ?
C22 C23 1.397(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(6) . ?
C23 C27 1.504(6) . ?
C24 C25 1.382(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(6) . ?
C25 C211 1.507(6) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C210 H10D 0.9800 . ?
C210 H10E 0.9800 . ?
C210 H10F 0.9800 . ?
C211 H11C 0.9900 . ?
C211 H11D 0.9900 . ?
C212 H12D 0.9800 . ?
C212 H12E 0.9800 . ?
C212 H12F 0.9800 . ?
C213 H13D 0.9800 . ?
C213 H13E 0.9800 . ?
C213 H13F 0.9800 . ?
C214 H14D 0.9800 . ?
C214 H14E 0.9800 . ?
C214 H14F 0.9800 . ?
N31 C310 1.485(7) . ?
N31 C38 1.496(7) . ?
N31 C39 1.502(6) . ?
N31 C37 1.527(7) . ?
N32 C313 1.503(7) . ?
N32 C314 1.511(6) . ?
N32 C312 1.513(6) . ?
N32 C311 1.520(7) . ?
C31 C36 1.397(6) . ?
C31 C32 1.404(6) . ?
C32 C33 1.387(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(7) . ?
C33 C37 1.509(6) . ?
C34 C35 1.397(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(6) . ?
C35 C311 1.496(6) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C310 H10G 0.9800 . ?
C310 H10H 0.9800 . ?
C310 H10I 0.9800 . ?
C311 H11E 0.9900 . ?
C311 H11F 0.9900 . ?
C312 H12G 0.9800 . ?
C312 H12H 0.9800 . ?
C312 H12I 0.9800 . ?
C313 H13G 0.9800 . ?
C313 H13H 0.9800 . ?
C313 H13I 0.9800 . ?
C314 H14G 0.9800 . ?
C314 H14H 0.9800 . ?
C314 H14I 0.9800 . ?
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
I1 Pt1 P1 C21 -70.79(14) 2_655 . . . ?
I1 Pt1 P1 C21 109.21(14) . . . . ?
I1 Pt1 P1 C11 52.62(14) 2_655 . . . ?
I1 Pt1 P1 C11 -127.38(14) . . . . ?
I1 Pt1 P1 C31 169.18(15) 2_655 . . . ?
I1 Pt1 P1 C31 -10.82(15) . . . . ?
C21 P1 C11 C16 -48.6(4) . . . . ?
C31 P1 C11 C16 58.6(4) . . . . ?
Pt1 P1 C11 C16 -174.4(3) . . . . ?
C21 P1 C11 C12 141.1(3) . . . . ?
C31 P1 C11 C12 -111.7(3) . . . . ?
Pt1 P1 C11 C12 15.3(4) . . . . ?
C16 C11 C12 C13 0.4(6) . . . . ?
P1 C11 C12 C13 170.8(3) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C11 C12 C13 C17 -177.1(4) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C17 C13 C14 C15 177.3(4) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C13 C14 C15 C111 -176.0(4) . . . . ?
C14 C15 C16 C11 0.9(7) . . . . ?
C111 C15 C16 C11 176.0(4) . . . . ?
C12 C11 C16 C15 -0.7(6) . . . . ?
P1 C11 C16 C15 -171.2(3) . . . . ?
C14 C13 C17 N11 88.7(5) . . . . ?
C12 C13 C17 N11 -94.7(5) . . . . ?
C110 N11 C17 C13 60.6(5) . . . . ?
C18 N11 C17 C13 -61.4(5) . . . . ?
C19 N11 C17 C13 179.7(4) . . . . ?
C16 C15 C111 N12 85.5(6) . . . . ?
C14 C15 C111 N12 -99.5(5) . . . . ?
C114 N12 C111 C15 59.8(6) . . . . ?
C112 N12 C111 C15 -61.8(6) . . . . ?
C113 N12 C111 C15 179.8(5) . . . . ?
C11 P1 C21 C22 -117.3(4) . . . . ?
C31 P1 C21 C22 138.8(3) . . . . ?
Pt1 P1 C21 C22 10.5(4) . . . . ?
C11 P1 C21 C26 64.4(4) . . . . ?
C31 P1 C21 C26 -39.6(4) . . . . ?
Pt1 P1 C21 C26 -167.8(3) . . . . ?
C26 C21 C22 C23 -3.9(6) . . . . ?
P1 C21 C22 C23 177.8(3) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C21 C22 C23 C27 176.4(4) . . . . ?
C22 C23 C24 C25 2.8(7) . . . . ?
C27 C23 C24 C25 -173.4(5) . . . . ?
C23 C24 C25 C26 -2.1(7) . . . . ?
C23 C24 C25 C211 177.8(4) . . . . ?
C24 C25 C26 C21 -1.7(7) . . . . ?
C211 C25 C26 C21 178.5(4) . . . . ?
C22 C21 C26 C25 4.6(6) . . . . ?
P1 C21 C26 C25 -177.0(3) . . . . ?
C24 C23 C27 N21 -90.9(5) . . . . ?
C22 C23 C27 N21 93.0(6) . . . . ?
C28 N21 C27 C23 55.5(6) . . . . ?
C29 N21 C27 C23 174.2(4) . . . . ?
C210 N21 C27 C23 -67.7(6) . . . . ?
C24 C25 C211 N22 -84.1(5) . . . . ?
C26 C25 C211 N22 95.7(5) . . . . ?
C214 N22 C211 C25 67.3(5) . . . . ?
C212 N22 C211 C25 -54.3(5) . . . . ?
C213 N22 C211 C25 -173.4(4) . . . . ?
C21 P1 C31 C36 -37.9(4) . . . . ?
C11 P1 C31 C36 -148.3(4) . . . . ?
Pt1 P1 C31 C36 86.5(4) . . . . ?
C21 P1 C31 C32 145.5(3) . . . . ?
C11 P1 C31 C32 35.1(4) . . . . ?
Pt1 P1 C31 C32 -90.0(3) . . . . ?
C36 C31 C32 C33 2.6(6) . . . . ?
P1 C31 C32 C33 179.3(3) . . . . ?
C31 C32 C33 C34 -1.7(7) . . . . ?
C31 C32 C33 C37 -179.7(4) . . . . ?
C32 C33 C34 C35 -0.2(7) . . . . ?
C37 C33 C34 C35 177.7(5) . . . . ?
C33 C34 C35 C36 1.2(7) . . . . ?
C33 C34 C35 C311 179.9(5) . . . . ?
C32 C31 C36 C35 -1.6(6) . . . . ?
P1 C31 C36 C35 -178.1(3) . . . . ?
C34 C35 C36 C31 -0.3(7) . . . . ?
C311 C35 C36 C31 -178.9(4) . . . . ?
C32 C33 C37 N31 -94.8(5) . . . . ?
C34 C33 C37 N31 87.3(6) . . . . ?
C310 N31 C37 C33 60.7(5) . . . . ?
C38 N31 C37 C33 -62.8(5) . . . . ?
C39 N31 C37 C33 178.5(4) . . . . ?
C34 C35 C311 N32 88.3(5) . . . . ?
C36 C35 C311 N32 -93.0(5) . . . . ?
C313 N32 C311 C35 -50.9(5) . . . . ?
C314 N32 C311 C35 70.1(5) . . . . ?
C312 N32 C311 C35 -170.5(4) . . . . ?
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 0.000 0.500 0.000 284 94 ' '
2 0.226 0.278 0.542 215 70 ' '
3 -0.227 0.721 0.458 215 72 ' '
