#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:28:13 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302650 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/54/1575442.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_1575442
loop_
_publ_author_name
'Losev, Mikhail A.'
'Yessengazin, Azamat'
'Fayzullin, Robert R.'
'Khaskin, Eugene'
_publ_section_title
;
 Synthesis of a series of PNC pincer ligand-supported Pt complexes, and an
 initial exploration of their reactivity.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13712
_journal_page_last               13721
_journal_paper_doi               10.1039/d5dt01800e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C36 H58 Cl K N O4 P Pt'
_chemical_formula_sum            'C36 H58 Cl K N O4 P Pt'
_chemical_formula_weight         869.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3354(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5517(3)
_cell_length_b                   9.06881(16)
_cell_length_c                   22.1521(4)
_cell_measurement_reflns_used    33561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0690
_cell_measurement_theta_min      2.9210
_cell_volume                     3851.19(12)
_computing_cell_refinement       'CrysAlisPro 1.171.44.98a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.98a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.98a (Rigaku OD, 2025)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            101783
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.576
_diffrn_reflns_theta_min         2.484
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.98a (Rigaku Oxford Diffraction, 2025).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.024
_refine_diff_density_max         2.215
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         13848
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0190P)²+6.1881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11580
_reflns_number_total             13848
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01800e2.cif
_cod_data_source_block           rjk1697
_cod_depositor_comments
'Adding full bibliography for 1575440--1575446.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1575442
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.912
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.72161(2) 0.42393(2) 0.48791(2) 0.01518(3) Uani 1 1 d . . . . .
K1 K 0.76583(3) 0.69431(6) 0.59441(3) 0.02393(11) Uani 1 1 d . . . . .
Cl1 Cl 0.65259(3) 0.43837(7) 0.56271(3) 0.02051(11) Uani 1 1 d . . . . .
P1 P 0.63828(3) 0.46974(7) 0.40020(3) 0.01688(12) Uani 1 1 d . . . . .
O3 O 0.73872(11) 0.6557(3) 0.70828(9) 0.0352(5) Uani 1 1 d D . . . .
C31 C 0.78145(19) 0.5917(5) 0.76058(17) 0.0537(10) Uani 1 1 d D U . . .
H31A H 0.785962 0.658002 0.796642 0.064 Uiso 0.77(4) 1 calc R U P A 1
H31B H 0.828550 0.570180 0.752667 0.064 Uiso 0.77(4) 1 calc R U P A 1
H31C H 0.798201 0.669062 0.791474 0.064 Uiso 0.23(4) 1 calc R U P A 2
H31D H 0.822599 0.544976 0.748640 0.064 Uiso 0.23(4) 1 calc R U P A 2
C32 C 0.7438(4) 0.4499(10) 0.7713(7) 0.076(2) Uani 0.77(4) 1 d D U P A 1
H32A H 0.765226 0.363877 0.754676 0.091 Uiso 0.77(4) 1 calc R U P A 1
H32B H 0.745516 0.434139 0.815805 0.091 Uiso 0.77(4) 1 calc R U P A 1
C33 C 0.6700(4) 0.4718(8) 0.7376(5) 0.070(2) Uani 0.77(4) 1 d D U P A 1
H33A H 0.636884 0.460322 0.765843 0.084 Uiso 0.77(4) 1 calc R U P A 1
H33B H 0.657814 0.400194 0.703480 0.084 Uiso 0.77(4) 1 calc R U P A 1
C34 C 0.66867(17) 0.6274(4) 0.71332(16) 0.0461(8) Uani 1 1 d D U . . .
H34A H 0.636978 0.635341 0.672687 0.055 Uiso 0.77(4) 1 calc R U P A 1
H34B H 0.653206 0.697517 0.742169 0.055 Uiso 0.77(4) 1 calc R U P A 1
H34C H 0.638947 0.616681 0.671882 0.055 Uiso 0.23(4) 1 calc R U P A 2
H34D H 0.650426 0.710111 0.734680 0.055 Uiso 0.23(4) 1 calc R U P A 2
C32' C 0.7406(6) 0.478(2) 0.7881(9) 0.050(3) Uani 0.23(4) 1 d D U P A 2
H32C H 0.740376 0.500231 0.831750 0.060 Uiso 0.23(4) 1 calc R U P A 2
H32D H 0.760580 0.377940 0.785472 0.060 Uiso 0.23(4) 1 calc R U P A 2
C33' C 0.6679(6) 0.487(2) 0.7494(13) 0.058(4) Uani 0.23(4) 1 d D U P A 2
H33C H 0.657802 0.400922 0.721636 0.069 Uiso 0.23(4) 1 calc R U P A 2
H33D H 0.632493 0.491804 0.775801 0.069 Uiso 0.23(4) 1 calc R U P A 2
O4 O 0.70489(12) 0.9487(2) 0.60813(9) 0.0340(5) Uani 1 1 d D . . . .
C41 C 0.68689(17) 1.0221(4) 0.65962(14) 0.0370(7) Uani 1 1 d D . . . .
H41A H 0.714571 1.113525 0.669278 0.044 Uiso 1 1 calc R U . . .
H41B H 0.695336 0.957468 0.696342 0.044 Uiso 1 1 calc R U . . .
C42 C 0.60929(17) 1.0579(4) 0.64013(17) 0.0471(9) Uani 1 1 d D . . . .
H42A H 0.580518 0.983208 0.656192 0.057 Uiso 1 1 calc R U . . .
H42B H 0.598774 1.156326 0.655333 0.057 Uiso 1 1 calc R U . . .
C43 C 0.59564(16) 1.0549(4) 0.57010(17) 0.0399(8) Uani 1 1 d D . . . .
H43A H 0.562159 0.975946 0.553670 0.048 Uiso 1 1 calc R U . . .
H43B H 0.577002 1.150682 0.552723 0.048 Uiso 1 1 calc R U . . .
C44 C 0.66676(16) 1.0247(3) 0.55536(14) 0.0322(6) Uani 1 1 d D . . . .
H44A H 0.662516 0.962647 0.518023 0.039 Uiso 1 1 calc R U . . .
H44B H 0.690334 1.118013 0.548469 0.039 Uiso 1 1 calc R U . . .
O5 O 0.88600(12) 0.7713(3) 0.66863(13) 0.0554(7) Uani 1 1 d . . . . .
O6 O 0.82779(14) 0.8479(3) 0.51271(13) 0.0492(7) Uani 1 1 d D U . . .
C61 C 0.8335(2) 1.0007(4) 0.50202(19) 0.0476(9) Uani 1 1 d D U . . .
H61A H 0.841797 1.056168 0.541279 0.057 Uiso 0.635(10) 1 calc R U P B 1
H61B H 0.790572 1.038651 0.475202 0.057 Uiso 0.635(10) 1 calc R U P B 1
H61C H 0.874077 1.043604 0.530421 0.057 Uiso 0.365(10) 1 calc R U P B 2
H61D H 0.790733 1.053553 0.507204 0.057 Uiso 0.365(10) 1 calc R U P B 2
C62 C 0.8950(4) 1.0141(6) 0.4707(4) 0.060(2) Uani 0.635(10) 1 d D U P B 1
H62A H 0.939627 1.014352 0.500996 0.071 Uiso 0.635(10) 1 calc R U P B 1
H62B H 0.891979 1.104319 0.445213 0.071 Uiso 0.635(10) 1 calc R U P B 1
C63 C 0.8874(3) 0.8766(4) 0.43155(19) 0.0574(11) Uani 1 1 d D U . . .
H63A H 0.852460 0.890388 0.393048 0.069 Uiso 0.635(10) 1 calc R U P B 1
H63B H 0.932444 0.846946 0.421260 0.069 Uiso 0.635(10) 1 calc R U P B 1
H63C H 0.879530 0.840286 0.388602 0.069 Uiso 0.365(10) 1 calc R U P B 2
H63D H 0.937501 0.899458 0.445550 0.069 Uiso 0.365(10) 1 calc R U P B 2
C64 C 0.8638(2) 0.7700(4) 0.4719(3) 0.0661(13) Uani 1 1 d D U . . .
H64A H 0.832094 0.697621 0.447200 0.079 Uiso 1 1 calc R U . . .
H64B H 0.904184 0.716116 0.495837 0.079 Uiso 1 1 calc R U . . .
C62' C 0.8431(8) 1.0085(10) 0.4370(4) 0.059(3) Uani 0.365(10) 1 d D U P B 2
H62C H 0.866986 1.100738 0.429246 0.071 Uiso 0.365(10) 1 calc R U P B 2
H62D H 0.797743 1.002315 0.407878 0.071 Uiso 0.365(10) 1 calc R U P B 2
N1 N 0.78691(10) 0.4158(2) 0.42918(10) 0.0191(4) Uani 1 1 d . . . . .
C11 C 0.60282(13) 0.6636(3) 0.39399(12) 0.0226(5) Uani 1 1 d . . . . .
C12 C 0.66753(15) 0.7636(3) 0.39986(14) 0.0283(6) Uani 1 1 d . . . . .
H12A H 0.699552 0.742929 0.438848 0.042 Uiso 1 1 calc R U . . .
H12B H 0.653062 0.867182 0.398957 0.042 Uiso 1 1 calc R U . . .
H12C H 0.691127 0.744313 0.365514 0.042 Uiso 1 1 calc R U . . .
C13 C 0.56617(15) 0.7015(3) 0.44716(13) 0.0269(6) Uani 1 1 d . . . . .
H13A H 0.523016 0.644113 0.443037 0.040 Uiso 1 1 calc R U . . .
H13B H 0.555060 0.806938 0.446010 0.040 Uiso 1 1 calc R U . . .
H13C H 0.596993 0.677577 0.486414 0.040 Uiso 1 1 calc R U . . .
C14 C 0.55393(15) 0.6948(4) 0.33226(13) 0.0316(6) Uani 1 1 d . . . . .
H14A H 0.575934 0.661602 0.298529 0.047 Uiso 1 1 calc R U . . .
H14B H 0.544708 0.800932 0.328258 0.047 Uiso 1 1 calc R U . . .
H14C H 0.509902 0.641825 0.330525 0.047 Uiso 1 1 calc R U . . .
C21 C 0.56706(13) 0.3291(3) 0.38004(11) 0.0206(5) Uani 1 1 d . . . . .
C22 C 0.60288(15) 0.1799(3) 0.39756(13) 0.0274(6) Uani 1 1 d . . . . .
H22A H 0.641428 0.167392 0.375648 0.041 Uiso 1 1 calc R U . . .
H22B H 0.568997 0.100121 0.386141 0.041 Uiso 1 1 calc R U . . .
H22C H 0.621030 0.177118 0.442049 0.041 Uiso 1 1 calc R U . . .
C23 C 0.51016(14) 0.3516(3) 0.41742(13) 0.0281(6) Uani 1 1 d . . . . .
H23A H 0.531586 0.363199 0.461029 0.042 Uiso 1 1 calc R U . . .
H23B H 0.479078 0.265859 0.412345 0.042 Uiso 1 1 calc R U . . .
H23C H 0.483269 0.440347 0.402916 0.042 Uiso 1 1 calc R U . . .
C24 C 0.53471(15) 0.3242(4) 0.31069(12) 0.0310(6) Uani 1 1 d . . . . .
H24A H 0.509317 0.416122 0.298629 0.047 Uiso 1 1 calc R U . . .
H24B H 0.502444 0.240660 0.302318 0.047 Uiso 1 1 calc R U . . .
H24C H 0.571811 0.312724 0.287056 0.047 Uiso 1 1 calc R U . . .
C51 C 0.8899(2) 0.9133(6) 0.6958(2) 0.0659(14) Uani 1 1 d . . . . .
H51A H 0.874231 0.909635 0.735677 0.079 Uiso 1 1 calc R U . . .
H51B H 0.859879 0.983605 0.668399 0.079 Uiso 1 1 calc R U . . .
C52 C 0.9646(2) 0.9602(5) 0.7054(2) 0.0562(10) Uani 1 1 d . . . . .
H52A H 0.968690 1.068493 0.701862 0.067 Uiso 1 1 calc R U . . .
H52B H 0.990886 0.927987 0.746069 0.067 Uiso 1 1 calc R U . . .
C53 C 0.9894(2) 0.8837(5) 0.6548(2) 0.0638(12) Uani 1 1 d . . . . .
H53A H 1.040257 0.865375 0.665580 0.077 Uiso 1 1 calc R U . . .
H53B H 0.978786 0.941681 0.616260 0.077 Uiso 1 1 calc R U . . .
C54 C 0.94927(19) 0.7417(5) 0.6487(3) 0.0677(14) Uani 1 1 d . . . . .
H54A H 0.939645 0.707971 0.605316 0.081 Uiso 1 1 calc R U . . .
H54B H 0.976094 0.664064 0.674519 0.081 Uiso 1 1 calc R U . . .
C101 C 0.69152(13) 0.4536(3) 0.34466(12) 0.0237(5) Uani 1 1 d . . . . .
H101 H 0.672496 0.458297 0.301810 0.028 Uiso 1 1 calc R U . . .
C102 C 0.76175(13) 0.4340(3) 0.36638(12) 0.0225(5) Uani 1 1 d . . . . .
C103 C 0.81318(15) 0.4340(4) 0.32795(14) 0.0310(6) Uani 1 1 d . . . . .
H103 H 0.798642 0.444163 0.284641 0.037 Uiso 1 1 calc R U . . .
C104 C 0.88213(15) 0.4197(4) 0.35260(15) 0.0351(7) Uani 1 1 d . . . . .
H104 H 0.915174 0.422830 0.326396 0.042 Uiso 1 1 calc R U . . .
C105 C 0.90542(14) 0.4002(3) 0.41638(15) 0.0293(6) Uani 1 1 d . . . . .
H105 H 0.953682 0.389013 0.433358 0.035 Uiso 1 1 calc R U . . .
C106 C 0.85663(13) 0.3978(3) 0.45371(13) 0.0205(5) Uani 1 1 d . . . . .
C107 C 0.87125(13) 0.3786(3) 0.52107(13) 0.0214(5) Uani 1 1 d . . . . .
C108 C 0.93804(14) 0.3554(3) 0.55585(14) 0.0294(6) Uani 1 1 d . . . . .
H108 H 0.977113 0.354303 0.536247 0.035 Uiso 1 1 calc R U . . .
C109 C 0.94752(15) 0.3339(4) 0.61871(15) 0.0361(7) Uani 1 1 d . . . . .
H109 H 0.993019 0.317866 0.642286 0.043 Uiso 1 1 calc R U . . .
C110 C 0.89015(15) 0.3358(3) 0.64744(14) 0.0315(6) Uani 1 1 d . . . . .
H110 H 0.896639 0.320687 0.690628 0.038 Uiso 1 1 calc R U . . .
C111 C 0.82333(14) 0.3597(3) 0.61306(13) 0.0241(5) Uani 1 1 d . . . . .
H111 H 0.784733 0.360010 0.633262 0.029 Uiso 1 1 calc R U . . .
C112 C 0.81187(12) 0.3831(3) 0.54953(12) 0.0194(5) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
N1 Pt1 C112 81.34(9) . . ?
N1 Pt1 P1 83.93(6) . . ?
C112 Pt1 P1 165.26(7) . . ?
N1 Pt1 Cl1 175.53(6) . . ?
C112 Pt1 Cl1 94.58(7) . . ?
P1 Pt1 Cl1 100.13(2) . . ?
N1 Pt1 K1 111.82(6) . . ?
C112 Pt1 K1 66.27(7) . . ?
P1 Pt1 K1 119.658(19) . . ?
Cl1 Pt1 K1 64.569(18) . . ?
O4 K1 O5 93.60(8) . . ?
O4 K1 O3 80.21(7) . . ?
O5 K1 O3 76.72(8) . . ?
O4 K1 O6 84.27(7) . . ?
O5 K1 O6 79.94(9) . . ?
O3 K1 O6 150.94(8) . . ?
O4 K1 C112 166.61(7) . . ?
O5 K1 C112 98.91(8) . . ?
O3 K1 C112 107.25(7) . . ?
O6 K1 C112 93.18(7) . . ?
O4 K1 Cl1 110.59(6) . . ?
O5 K1 Cl1 144.19(8) . . ?
O3 K1 Cl1 81.72(5) . . ?
O6 K1 Cl1 126.95(7) . . ?
C112 K1 Cl1 60.81(5) . . ?
O4 K1 C111 163.36(7) . . ?
O5 K1 C111 85.71(8) . . ?
O3 K1 C111 83.46(7) . . ?
O6 K1 C111 111.89(7) . . ?
C112 K1 C111 25.14(7) . . ?
Cl1 K1 C111 63.52(5) . . ?
O4 K1 Pt1 130.68(5) . . ?
O5 K1 Pt1 133.38(6) . . ?
O3 K1 Pt1 119.05(5) . . ?
O6 K1 Pt1 89.63(6) . . ?
C112 K1 Pt1 35.99(5) . . ?
Cl1 K1 Pt1 41.438(12) . . ?
C111 K1 Pt1 56.34(5) . . ?
Pt1 Cl1 K1 73.993(18) . . ?
C101 P1 C21 106.82(12) . . ?
C101 P1 C11 106.56(12) . . ?
C21 P1 C11 111.80(12) . . ?
C101 P1 Pt1 98.97(9) . . ?
C21 P1 Pt1 116.41(8) . . ?
C11 P1 Pt1 114.63(9) . . ?
C31 O3 C34 106.6(3) . . ?
C31 O3 K1 128.8(2) . . ?
C34 O3 K1 117.82(18) . . ?
O3 C31 C32' 109.8(5) . . ?
O3 C31 C32 104.4(4) . . ?
O3 C31 H31A 110.9 . . ?
C32 C31 H31A 110.9 . . ?
O3 C31 H31B 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
O3 C31 H31C 109.7 . . ?
C32' C31 H31C 109.7 . . ?
O3 C31 H31D 109.7 . . ?
C32' C31 H31D 109.7 . . ?
H31C C31 H31D 108.2 . . ?
C33 C32 C31 104.9(4) . . ?
C33 C32 H32A 110.8 . . ?
C31 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.8 . . ?
C32 C33 C34 104.4(4) . . ?
C32 C33 H33A 110.9 . . ?
C34 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
C34 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
O3 C34 C33' 107.8(6) . . ?
O3 C34 C33 104.4(4) . . ?
O3 C34 H34A 110.9 . . ?
C33 C34 H34A 110.9 . . ?
O3 C34 H34B 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
O3 C34 H34C 110.1 . . ?
C33' C34 H34C 110.1 . . ?
O3 C34 H34D 110.1 . . ?
C33' C34 H34D 110.1 . . ?
H34C C34 H34D 108.5 . . ?
C31 C32' C33' 104.3(6) . . ?
C31 C32' H32C 110.9 . . ?
C33' C32' H32C 110.9 . . ?
C31 C32' H32D 110.9 . . ?
C33' C32' H32D 110.9 . . ?
H32C C32' H32D 108.9 . . ?
C34 C33' C32' 104.0(6) . . ?
C34 C33' H33C 111.0 . . ?
C32' C33' H33C 111.0 . . ?
C34 C33' H33D 111.0 . . ?
C32' C33' H33D 111.0 . . ?
H33C C33' H33D 109.0 . . ?
C41 O4 C44 105.0(2) . . ?
C41 O4 K1 133.54(18) . . ?
C44 O4 K1 119.99(16) . . ?
O4 C41 C42 105.1(2) . . ?
O4 C41 H41A 110.7 . . ?
C42 C41 H41A 110.7 . . ?
O4 C41 H41B 110.7 . . ?
C42 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C43 C42 C41 104.5(2) . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C44 C43 C42 103.8(2) . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43B 111.0 . . ?
C42 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
O4 C44 C43 105.3(2) . . ?
O4 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
O4 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C51 O5 C54 109.1(3) . . ?
C51 O5 K1 117.7(2) . . ?
C54 O5 K1 118.2(2) . . ?
C61 O6 C64 108.2(3) . . ?
C61 O6 K1 131.84(19) . . ?
C64 O6 K1 120.0(2) . . ?
O6 C61 C62' 103.7(4) . . ?
O6 C61 C62 104.6(3) . . ?
O6 C61 H61A 110.8 . . ?
C62 C61 H61A 110.8 . . ?
O6 C61 H61B 110.8 . . ?
C62 C61 H61B 110.8 . . ?
H61A C61 H61B 108.9 . . ?
O6 C61 H61C 111.0 . . ?
C62' C61 H61C 111.0 . . ?
O6 C61 H61D 111.0 . . ?
C62' C61 H61D 111.0 . . ?
H61C C61 H61D 109.0 . . ?
C61 C62 C63 101.6(4) . . ?
C61 C62 H62A 111.5 . . ?
C63 C62 H62A 111.5 . . ?
C61 C62 H62B 111.5 . . ?
C63 C62 H62B 111.5 . . ?
H62A C62 H62B 109.3 . . ?
C64 C63 C62' 102.9(5) . . ?
C64 C63 C62 101.8(4) . . ?
C64 C63 H63A 111.4 . . ?
C62 C63 H63A 111.4 . . ?
C64 C63 H63B 111.4 . . ?
C62 C63 H63B 111.4 . . ?
H63A C63 H63B 109.3 . . ?
C64 C63 H63C 111.2 . . ?
C62' C63 H63C 111.2 . . ?
C64 C63 H63D 111.2 . . ?
C62' C63 H63D 111.2 . . ?
H63C C63 H63D 109.1 . . ?
O6 C64 C63 108.3(3) . . ?
O6 C64 H64A 110.0 . . ?
C63 C64 H64A 110.0 . . ?
O6 C64 H64B 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
C61 C62' C63 103.0(5) . . ?
C61 C62' H62C 111.2 . . ?
C63 C62' H62C 111.2 . . ?
C61 C62' H62D 111.2 . . ?
C63 C62' H62D 111.2 . . ?
H62C C62' H62D 109.1 . . ?
C106 N1 C102 122.5(2) . . ?
C106 N1 Pt1 117.30(17) . . ?
C102 N1 Pt1 120.12(16) . . ?
C14 C11 C13 109.9(2) . . ?
C14 C11 C12 108.9(2) . . ?
C13 C11 C12 107.7(2) . . ?
C14 C11 P1 113.1(2) . . ?
C13 C11 P1 111.95(18) . . ?
C12 C11 P1 104.98(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C21 C22 109.0(2) . . ?
C23 C21 C24 110.2(2) . . ?
C22 C21 C24 107.6(2) . . ?
C23 C21 P1 111.48(18) . . ?
C22 C21 P1 104.96(17) . . ?
C24 C21 P1 113.35(19) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C51 C52 106.7(3) . . ?
O5 C51 H51A 110.4 . . ?
C52 C51 H51A 110.4 . . ?
O5 C51 H51B 110.4 . . ?
C52 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?
C53 C52 C51 102.5(3) . . ?
C53 C52 H52A 111.3 . . ?
C51 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C51 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C52 C53 C54 103.2(4) . . ?
C52 C53 H53A 111.1 . . ?
C54 C53 H53A 111.1 . . ?
C52 C53 H53B 111.1 . . ?
C54 C53 H53B 111.1 . . ?
H53A C53 H53B 109.1 . . ?
O5 C54 C53 106.4(3) . . ?
O5 C54 H54A 110.5 . . ?
C53 C54 H54A 110.5 . . ?
O5 C54 H54B 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.6 . . ?
C102 C101 P1 116.9(2) . . ?
C102 C101 H101 121.6 . . ?
P1 C101 H101 121.6 . . ?
C101 C102 N1 119.9(2) . . ?
C101 C102 C103 124.0(2) . . ?
N1 C102 C103 116.1(2) . . ?
C104 C103 C102 121.1(3) . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C103 C104 C105 121.0(2) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C106 C105 C104 118.6(3) . . ?
C106 C105 H105 120.7 . . ?
C104 C105 H105 120.7 . . ?
N1 C106 C105 120.7(3) . . ?
N1 C106 C107 113.2(2) . . ?
C105 C106 C107 126.1(2) . . ?
C108 C107 C112 121.0(3) . . ?
C108 C107 C106 123.4(2) . . ?
C112 C107 C106 115.6(2) . . ?
C109 C108 C107 120.2(3) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C108 C109 C110 119.8(3) . . ?
C108 C109 H109 120.1 . . ?
C110 C109 H109 120.1 . . ?
C111 C110 C109 120.3(3) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 H110 119.9 . . ?
C110 C111 C112 121.4(3) . . ?
C110 C111 K1 118.73(19) . . ?
C112 C111 K1 75.26(15) . . ?
C110 C111 H111 119.3 . . ?
C112 C111 H111 119.3 . . ?
K1 C111 H111 76.6 . . ?
C111 C112 C107 117.2(2) . . ?
C111 C112 Pt1 130.34(19) . . ?
C107 C112 Pt1 112.42(18) . . ?
C111 C112 K1 79.60(15) . . ?
C107 C112 K1 117.95(17) . . ?
Pt1 C112 K1 77.73(7) . . ?
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 N1 1.9954(19) . ?
Pt1 C112 2.041(2) . ?
Pt1 P1 2.3148(6) . ?
Pt1 Cl1 2.3372(5) . ?
Pt1 K1 3.3946(6) . ?
K1 O4 2.642(2) . ?
K1 O5 2.682(3) . ?
K1 O3 2.700(2) . ?
K1 O6 2.747(2) . ?
K1 C112 3.180(3) . ?
K1 Cl1 3.1893(8) . ?
K1 C111 3.234(3) . ?
P1 C101 1.767(2) . ?
P1 C21 1.876(3) . ?
P1 C11 1.885(3) . ?
O3 C31 1.413(4) . ?
O3 C34 1.419(4) . ?
C31 C32' 1.507(7) . ?
C31 C32 1.523(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C32 C33 1.502(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.509(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C33' 1.506(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C32' C33' 1.511(9) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
O4 C41 1.423(3) . ?
O4 C44 1.433(3) . ?
C41 C42 1.528(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.522(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.515(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O5 C51 1.418(5) . ?
O5 C54 1.419(4) . ?
O6 C61 1.414(4) . ?
O6 C64 1.437(5) . ?
C61 C62' 1.490(7) . ?
C61 C62 1.506(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
C62 C63 1.509(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.451(6) . ?
C63 C62' 1.495(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
N1 C106 1.374(3) . ?
N1 C102 1.391(3) . ?
C11 C14 1.533(4) . ?
C11 C13 1.533(4) . ?
C11 C12 1.541(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C23 1.525(3) . ?
C21 C22 1.538(4) . ?
C21 C24 1.543(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C51 C52 1.496(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.477(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.500(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C101 C102 1.374(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.440(3) . ?
C103 C104 1.357(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.408(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.380(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.473(4) . ?
C107 C108 1.396(4) . ?
C107 C112 1.426(3) . ?
C108 C109 1.382(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.394(4) . ?
C109 H109 0.9500 . ?
C110 C111 1.394(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.397(4) . ?
C111 H111 0.9500 . ?
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
C34 O3 C31 C32' 19.7(11) . . . . ?
K1 O3 C31 C32' -130.0(11) . . . . ?
C34 O3 C31 C32 37.2(7) . . . . ?
K1 O3 C31 C32 -112.5(7) . . . . ?
O3 C31 C32 C33 -19.7(9) . . . . ?
C31 C32 C33 C34 -3.6(8) . . . . ?
C31 O3 C34 C33' -28.2(14) . . . . ?
K1 O3 C34 C33' 125.4(14) . . . . ?
C31 O3 C34 C33 -39.8(6) . . . . ?
K1 O3 C34 C33 113.8(5) . . . . ?
C32 C33 C34 O3 25.6(6) . . . . ?
O3 C31 C32' C33' -3.6(17) . . . . ?
O3 C34 C33' C32' 25(2) . . . . ?
C31 C32' C33' C34 -13(2) . . . . ?
C44 O4 C41 C42 38.7(3) . . . . ?
K1 O4 C41 C42 -126.7(3) . . . . ?
O4 C41 C42 C43 -21.6(4) . . . . ?
C41 C42 C43 C44 -2.4(4) . . . . ?
C41 O4 C44 C43 -40.6(3) . . . . ?
K1 O4 C44 C43 127.2(2) . . . . ?
C42 C43 C44 O4 25.6(3) . . . . ?
C64 O6 C61 C62' 26.0(7) . . . . ?
K1 O6 C61 C62' -155.4(6) . . . . ?
C64 O6 C61 C62 -20.1(6) . . . . ?
K1 O6 C61 C62 158.5(4) . . . . ?
O6 C61 C62 C63 36.1(6) . . . . ?
C61 C62 C63 C64 -37.9(6) . . . . ?
C61 O6 C64 C63 -4.7(5) . . . . ?
K1 O6 C64 C63 176.5(3) . . . . ?
C62' C63 C64 O6 -18.4(7) . . . . ?
C62 C63 C64 O6 27.2(6) . . . . ?
O6 C61 C62' C63 -36.9(10) . . . . ?
C64 C63 C62' C61 33.5(10) . . . . ?
C101 P1 C11 C14 65.3(2) . . . . ?
C21 P1 C11 C14 -51.1(2) . . . . ?
Pt1 P1 C11 C14 173.65(16) . . . . ?
C101 P1 C11 C13 -169.9(2) . . . . ?
C21 P1 C11 C13 73.8(2) . . . . ?
Pt1 P1 C11 C13 -61.5(2) . . . . ?
C101 P1 C11 C12 -53.4(2) . . . . ?
C21 P1 C11 C12 -169.73(17) . . . . ?
Pt1 P1 C11 C12 55.01(18) . . . . ?
C101 P1 C21 C23 -169.35(19) . . . . ?
C11 P1 C21 C23 -53.1(2) . . . . ?
Pt1 P1 C21 C23 81.3(2) . . . . ?
C101 P1 C21 C22 72.81(19) . . . . ?
C11 P1 C21 C22 -170.98(16) . . . . ?
Pt1 P1 C21 C22 -36.57(18) . . . . ?
C101 P1 C21 C24 -44.4(2) . . . . ?
C11 P1 C21 C24 71.8(2) . . . . ?
Pt1 P1 C21 C24 -153.76(17) . . . . ?
C54 O5 C51 C52 -12.6(5) . . . . ?
K1 O5 C51 C52 -150.8(3) . . . . ?
O5 C51 C52 C53 29.7(5) . . . . ?
C51 C52 C53 C54 -34.3(5) . . . . ?
C51 O5 C54 C53 -9.6(5) . . . . ?
K1 O5 C54 C53 128.4(3) . . . . ?
C52 C53 C54 O5 27.9(5) . . . . ?
C21 P1 C101 C102 -126.5(2) . . . . ?
C11 P1 C101 C102 113.8(2) . . . . ?
Pt1 P1 C101 C102 -5.3(2) . . . . ?
P1 C101 C102 N1 5.2(4) . . . . ?
P1 C101 C102 C103 -173.4(2) . . . . ?
C106 N1 C102 C101 -179.0(2) . . . . ?
Pt1 N1 C102 C101 -1.8(3) . . . . ?
C106 N1 C102 C103 -0.4(4) . . . . ?
Pt1 N1 C102 C103 176.9(2) . . . . ?
C101 C102 C103 C104 177.4(3) . . . . ?
N1 C102 C103 C104 -1.2(4) . . . . ?
C102 C103 C104 C105 1.8(5) . . . . ?
C103 C104 C105 C106 -0.8(5) . . . . ?
C102 N1 C106 C105 1.4(4) . . . . ?
Pt1 N1 C106 C105 -175.99(19) . . . . ?
C102 N1 C106 C107 -179.3(2) . . . . ?
Pt1 N1 C106 C107 3.4(3) . . . . ?
C104 C105 C106 N1 -0.8(4) . . . . ?
C104 C105 C106 C107 180.0(3) . . . . ?
N1 C106 C107 C108 178.6(2) . . . . ?
C105 C106 C107 C108 -2.1(4) . . . . ?
N1 C106 C107 C112 -0.6(3) . . . . ?
C105 C106 C107 C112 178.7(3) . . . . ?
C112 C107 C108 C109 1.1(4) . . . . ?
C106 C107 C108 C109 -178.1(3) . . . . ?
C107 C108 C109 C110 -0.1(5) . . . . ?
C108 C109 C110 C111 -0.2(5) . . . . ?
C109 C110 C111 C112 -0.4(5) . . . . ?
C109 C110 C111 K1 -90.1(3) . . . . ?
C110 C111 C112 C107 1.3(4) . . . . ?
K1 C111 C112 C107 116.2(2) . . . . ?
C110 C111 C112 Pt1 -178.9(2) . . . . ?
K1 C111 C112 Pt1 -63.9(2) . . . . ?
C110 C111 C112 K1 -114.9(3) . . . . ?
C108 C107 C112 C111 -1.6(4) . . . . ?
C106 C107 C112 C111 177.6(2) . . . . ?
C108 C107 C112 Pt1 178.5(2) . . . . ?
C106 C107 C112 Pt1 -2.3(3) . . . . ?
C108 C107 C112 K1 90.9(3) . . . . ?
C106 C107 C112 K1 -89.9(2) . . . . ?
