#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:06:58 +0200 (Sun 06 de Oct de 2024) $
#$Revision: 295191 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/23/1572354.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_1572354
loop_
_publ_author_name
'Saito, Tomoya'
'Yoshida, Masaki'
'Segawa, Kaito'
'Saito, Daisuke'
'Takayama, Junichi'
'Hiura, Satoshi'
'Murayama, Akihiro'
'Lakshan, Nishshanka M.'
'Sameera, W. M. C.'
'Kobayashi, Atsushi'
'Kato, Masako'
_publ_section_title
;
 Thermo-responsive emission induced by different delocalized
 excited-states in isomorphous Pd(ii) and Pt(ii) one-dimensional chains.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              14497
_journal_page_last               14505
_journal_paper_doi               10.1039/d4sc04497e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pt'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pt'
_chemical_formula_weight         494.41
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.742(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8126(14)
_cell_length_b                   10.2058(8)
_cell_length_c                   6.6070(4)
_cell_measurement_reflns_used    1953
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.9190
_cell_measurement_theta_min      4.3200
_cell_volume                     1331.39(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  70.00   0.50    4.22    --   42.05 -77.00 107.00  194
  2  ω     13.00  96.00   0.50    4.22    --   42.05  77.00-125.00  166
  3  ω    -86.00 -61.00   0.50    0.47    --  -84.50  77.00-125.00   50
  4  ω    123.00 149.00   0.50    0.47    --  108.01  77.00-125.00   52
  5  ω     80.00 106.00   0.50    0.47    --  108.01  77.00-125.00   52
  6  ω   -115.00 -73.00   0.50    4.22    --  -42.05-125.00-120.00   84
  7  ω    -76.00 -24.00   0.50    0.47    --  -84.50  45.00-120.00  104
  8  ω    -48.00  -7.00   0.50    0.47    --  -84.50  30.00  90.00   82
  9  ω     36.00  65.00   0.50    0.47    --  108.01 -30.00 150.00   58
 10  ω     32.00  60.00   0.50    0.47    --  108.01 -30.00  30.00   56
 11  ω     40.00  66.00   0.50    0.47    --  108.01 -30.00-120.00   52
 12  ω     31.00  65.00   0.50    0.47    --  108.01 -30.00  90.00   68
 13  ω     35.00  66.00   0.50    0.47    --  108.01 -30.00 -60.00   62
 14  ω     34.00  62.00   0.50    0.47    --  108.01 -30.00-180.00   56
 15  ω     45.00  70.00   0.50    0.47    --  108.01 -45.00-120.00   50
 16  ω     49.00  78.00   0.50    0.47    --  108.01 -45.00 -30.00   58
 17  ω     35.00  75.00   0.50    0.47    --  108.01 -45.00  90.00   80
 18  ω     30.00  65.00   0.50    0.47    --  108.01 -30.00-150.00   70
 19  ω     34.00  65.00   0.50    0.47    --  108.01 -30.00 120.00   62
 20  ω     37.00 106.00   0.50    0.47    --  108.01 -94.00 -30.00  138
 21  ω     32.00  57.00   0.50    0.47    --  108.01 -45.00 150.00   50
 22  ω     86.00 121.00   0.50    0.47    --  108.01  45.00 120.00   70
 23  ω    126.00 151.00   0.50    0.47    --  108.01  45.00 120.00   50
 24  ω    108.00 135.00   0.50    0.47    --  108.01 -77.00 107.00   54
 25  ω     62.00  88.00   0.50    0.47    --  108.01 -77.00 107.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0156729000
_diffrn_orient_matrix_UB_12      -0.1254043000
_diffrn_orient_matrix_UB_13      0.1174191000
_diffrn_orient_matrix_UB_21      -0.0761911000
_diffrn_orient_matrix_UB_22      0.0195830000
_diffrn_orient_matrix_UB_23      -0.0581567000
_diffrn_orient_matrix_UB_31      0.0056122000
_diffrn_orient_matrix_UB_32      -0.0817741000
_diffrn_orient_matrix_UB_33      -0.1938922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6945
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         4.479
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    22.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.036
_refine_diff_density_max         4.516
_refine_diff_density_min         -3.461
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+70.1661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1710
_reflns_number_total             2412
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04497e2.cif
_cod_data_source_block           Pt-dFppy_150K
_cod_depositor_comments
'Adding full bibliography for 1572345--1572356.cif.'
_cod_database_code               1572354
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'K Pt C H N O F'
_chemical_oxdiff_usercomment     150K
_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_max   0.494
_shelx_estimated_absorpt_t_min   0.077
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C12 \\sim N2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
3. Rigid body (RIGU) restrains
 C11, C10, C9, C8, C7, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(K3)=Sof(O1A)=1-FVAR(1)
 Sof(K1)=Sof(O1)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C10(H10), C8(H8)
5.b Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), C10(C9,C8,C7,C6,C11)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.596
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 0.29713(4) 0.75145(8) 0.69931(11) 0.0337(3) Uani 1 1 d . . . . .
K1 K 0.5045(6) 0.3832(11) 0.690(5) 0.049(6) Uani 0.49(5) 1 d . . P A 1
F2 F 0.0381(7) 0.6366(14) 0.629(2) 0.061(4) Uani 1 1 d . . . . .
F1 F 0.0831(7) 1.0871(15) 0.643(2) 0.067(4) Uani 1 1 d . . . . .
O1 O 0.415(3) 0.231(5) 0.437(7) 0.048(11) Uani 0.49(5) 1 d . . P A 1
N2 N 0.4423(9) 0.623(2) 0.736(3) 0.054(5) Uani 1 1 d . U . . .
C13 C 0.3367(10) 0.932(2) 0.714(3) 0.039(5) Uani 1 1 d . . . . .
N1 N 0.2487(6) 0.5733(11) 0.6872(18) 0.044(4) Uani 1 1 d G . . . .
C5 C 0.1783(6) 0.5759(11) 0.667(2) 0.043(4) Uani 1 1 d G . . . .
C4 C 0.1420(5) 0.4593(14) 0.654(2) 0.054(5) Uani 1 1 d G . . . .
H4 H 0.093879 0.461153 0.640341 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1760(7) 0.3401(11) 0.662(2) 0.057(5) Uani 1 1 d G . . . .
H3 H 0.151145 0.260419 0.652848 0.068 Uiso 1 1 calc R U . . .
C2 C 0.2464(7) 0.3375(10) 0.682(2) 0.054(5) Uani 1 1 d G . . . .
H2 H 0.269624 0.255968 0.686935 0.065 Uiso 1 1 calc R U . . .
C1 C 0.2827(5) 0.4541(13) 0.6947(19) 0.046(4) Uani 1 1 d G . . . .
H1 H 0.330838 0.452251 0.708516 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1742(6) 0.9417(10) 0.669(2) 0.038(4) Uani 1 1 d G . . . .
H10 H 0.205323 1.012590 0.676822 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1049(7) 0.9662(10) 0.654(2) 0.051(5) Uani 1 1 d G . . . .
C8 C 0.0593(5) 0.8624(14) 0.643(2) 0.047(4) Uani 1 1 d G . . . .
H8 H 0.011988 0.879175 0.632660 0.056 Uiso 1 1 calc R U . . .
C7 C 0.0830(5) 0.7341(12) 0.646(2) 0.044(4) Uani 1 1 d G . . . .
C6 C 0.1522(6) 0.7096(9) 0.661(2) 0.035(4) Uani 1 1 d G . . . .
C11 C 0.1978(4) 0.8134(12) 0.672(2) 0.042(4) Uani 1 1 d G . . . .
C12 C 0.3899(11) 0.671(2) 0.725(4) 0.048(5) Uani 1 1 d . U . . .
N3 N 0.3591(10) 1.0340(17) 0.713(3) 0.046(4) Uani 1 1 d . . . . .
K3 K 0.5046(6) 0.3826(11) 0.813(5) 0.049(6) Uani 0.51(5) 1 d . . P A 2
O1A O 0.416(2) 0.267(4) 0.512(7) 0.035(9) Uani 0.51(5) 1 d . . P 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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -6 0 0.0042
11 -4 0 0.0127
-11 3 0 0.0282
-11 3 0 0.0217
3 -4 -3 0.0403
-13 1 0 0.0172
13 -1 0 0.0116
5 6 0 0.0289
-4 2 4 0.1460
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
C13 Pt1 N1 175.1(6) . . ?
C13 Pt1 C11 95.1(6) . . ?
C13 Pt1 C12 91.1(8) . . ?
N1 Pt1 C11 80.1(5) . . ?
C12 Pt1 N1 93.7(7) . . ?
C12 Pt1 C11 173.8(7) . . ?
K1 K1 K1 101.1(5) 4_565 4_566 ?
K1 K1 K1 69.6(4) 4_566 3_667 ?
K1 K1 K1 106.0(6) 3_666 3_667 ?
K1 K1 K1 83.2(8) 3_666 4_565 ?
K1 K1 K1 174.8(7) 3_666 4_566 ?
K1 K1 K1 170.4(6) 4_565 3_667 ?
O1 K1 K1 68.3(13) 4_566 3_667 ?
O1 K1 K1 39.4(10) . 4_565 ?
O1 K1 K1 87.6(15) . 3_666 ?
O1 K1 K1 103.3(12) 4_566 4_565 ?
O1 K1 K1 40.1(9) 4_566 4_566 ?
O1 K1 K1 93.8(12) . 4_566 ?
O1 K1 K1 136.4(11) . 3_667 ?
O1 K1 K1 136.2(10) 4_566 3_666 ?
O1 K1 O1 73.4(11) 4_566 . ?
O1 K1 N2 72.1(12) . 3_666 ?
O1 K1 N2 78.1(11) . 2_646 ?
O1 K1 N2 144.5(13) 4_566 3_666 ?
O1 K1 N2 89.6(13) 4_566 . ?
O1 K1 N2 75.8(10) 4_566 2_646 ?
O1 K1 C13 128.0(13) 4_566 2_646 ?
O1 K1 C13 140.2(11) . 2_646 ?
O1 K1 C12 93.2(11) 4_566 2_646 ?
O1 K1 C12 96.2(11) . 2_646 ?
O1 K1 N3 152.6(13) . 2_646 ?
O1 K1 N3 132.1(15) 4_566 2_646 ?
N2 K1 K1 132.4(8) . 4_565 ?
N2 K1 K1 46.1(8) 2_646 4_566 ?
N2 K1 K1 58.2(5) . 3_666 ?
N2 K1 K1 61.6(8) 2_646 4_565 ?
N2 K1 K1 42.4(4) 3_666 4_565 ?
N2 K1 K1 135.5(6) 3_666 4_566 ?
N2 K1 K1 139.1(13) 2_646 3_666 ?
N2 K1 K1 110.7(12) 2_646 3_667 ?
N2 K1 K1 49.7(8) 3_666 3_666 ?
N2 K1 K1 146.7(6) 3_666 3_667 ?
N2 K1 K1 54.1(5) . 3_667 ?
N2 K1 K1 116.7(8) . 4_566 ?
N2 K1 O1 106.9(14) . . ?
N2 K1 N2 162.7(13) . 2_646 ?
N2 K1 N2 107.9(10) . 3_666 ?
N2 K1 N2 89.4(8) 2_646 3_666 ?
N2 K1 C13 76.7(7) 2_646 2_646 ?
N2 K1 C13 106.3(7) . 2_646 ?
N2 K1 C13 77.3(6) 3_666 2_646 ?
N2 K1 C12 22.2(6) 2_646 2_646 ?
N2 K1 C12 156.6(12) . 2_646 ?
N2 K1 N3 85.8(6) . 2_646 ?
N2 K1 N3 81.0(6) 3_666 2_646 ?
N2 K1 N3 96.9(7) 2_646 2_646 ?
C13 K1 K1 91.6(6) 2_646 3_666 ?
C13 K1 K1 101.0(6) 2_646 4_565 ?
C13 K1 K1 81.7(7) 2_646 3_667 ?
C13 K1 K1 90.4(6) 2_646 4_566 ?
C12 K1 K1 128.5(10) 2_646 3_666 ?
C12 K1 K1 105.7(11) 2_646 3_667 ?
C12 K1 K1 56.4(7) 2_646 4_566 ?
C12 K1 K1 69.3(7) 2_646 4_565 ?
C12 K1 N2 82.7(7) 2_646 3_666 ?
C12 K1 C13 54.6(7) 2_646 2_646 ?
C12 K1 N3 75.0(7) 2_646 2_646 ?
N3 K1 K1 114.6(6) 2_646 4_565 ?
N3 K1 K1 102.1(6) 2_646 4_566 ?
N3 K1 K1 78.5(5) 2_646 3_666 ?
N3 K1 K1 70.7(6) 2_646 3_667 ?
N3 K1 C13 20.6(5) 2_646 2_646 ?
K1 O1 K1 100.4(16) 4_565 . ?
K1 N2 K1 91.6(8) 2_656 3_666 ?
K1 N2 K1 132.3(7) . 2_656 ?
K1 N2 K1 72.1(10) . 3_666 ?
K1 N2 K3 76.2(8) 2_656 3_667 ?
K1 N2 K3 129.2(8) . 2_656 ?
K1 N2 K3 140.1(7) 3_666 3_667 ?
K1 N2 K3 88.3(10) . 3_667 ?
C12 N2 K1 141.6(18) . . ?
C12 N2 K1 109.1(18) . 3_666 ?
C12 N2 K1 86.0(16) . 2_656 ?
C12 N2 K3 141.2(18) . . ?
C12 N2 K3 86.2(16) . 2_656 ?
C12 N2 K3 107.7(18) . 3_667 ?
Pt1 C13 K1 103.9(7) . 2_656 ?
Pt1 C13 K3 103.6(7) . 2_656 ?
K1 C13 K3 14.6(2) 2_656 2_656 ?
N3 C13 Pt1 177.1(19) . . ?
N3 C13 K1 76.3(14) . 2_656 ?
N3 C13 K3 75.9(14) . 2_656 ?
C5 N1 Pt1 116.6(7) . . ?
C5 N1 C1 120.0 . . ?
C1 N1 Pt1 123.4(7) . . ?
N1 C5 C6 111.8(10) . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C6 128.2(10) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
F1 C9 C10 119.5(11) . . ?
F1 C9 C8 120.4(11) . . ?
C8 C9 C10 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
F2 C7 C8 118.7(11) . . ?
F2 C7 C6 121.2(11) . . ?
C6 C7 C8 120.0 . . ?
C7 C6 C5 121.1(9) . . ?
C11 C6 C5 118.9(9) . . ?
C11 C6 C7 120.0 . . ?
C10 C11 Pt1 127.5(6) . . ?
C6 C11 Pt1 112.5(6) . . ?
C6 C11 C10 120.0 . . ?
Pt1 C12 K1 109.8(10) . 2_656 ?
Pt1 C12 K3 109.7(10) . 2_656 ?
N2 C12 Pt1 178(2) . . ?
N2 C12 K1 71.8(15) . 2_656 ?
N2 C12 K3 71.6(14) . 2_656 ?
C13 N3 K1 83.1(13) . 2_656 ?
C13 N3 K3 83.6(14) . 2_656 ?
N2 K3 N2 89.5(8) 2_646 3_667 ?
N2 K3 N2 162.7(13) . 2_646 ?
N2 K3 N2 107.8(9) . 3_667 ?
N2 K3 C13 78.3(6) 3_667 2_646 ?
N2 K3 C13 76.7(7) 2_646 2_646 ?
N2 K3 C13 105.9(7) . 2_646 ?
N2 K3 C12 22.2(6) 2_646 2_646 ?
N2 K3 C12 156.1(12) . 2_646 ?
N2 K3 N3 80.5(6) 3_667 2_646 ?
N2 K3 N3 85.8(6) . 2_646 ?
N2 K3 N3 97.1(7) 2_646 2_646 ?
N2 K3 K3 139.3(13) 2_646 3_667 ?
N2 K3 K3 132.4(8) . 4_566 ?
N2 K3 K3 61.7(8) 2_646 4_566 ?
N2 K3 K3 146.6(6) 3_667 3_666 ?
N2 K3 K3 42.4(4) 3_667 4_566 ?
N2 K3 K3 135.7(6) 3_667 4_565 ?
N2 K3 K3 49.8(9) 3_667 3_667 ?
N2 K3 K3 54.0(5) . 3_666 ?
N2 K3 K3 110.8(12) 2_646 3_666 ?
N2 K3 K3 58.0(5) . 3_667 ?
N2 K3 K3 46.2(8) 2_646 4_565 ?
N2 K3 K3 116.5(8) . 4_565 ?
N2 K3 O1A 89.9(11) . . ?
C13 K3 K3 92.3(6) 2_646 3_667 ?
C13 K3 K3 80.9(7) 2_646 3_666 ?
C13 K3 K3 89.7(6) 2_646 4_565 ?
C13 K3 K3 101.8(6) 2_646 4_566 ?
C12 K3 N2 83.3(7) 2_646 3_667 ?
C12 K3 C13 54.5(7) 2_646 2_646 ?
C12 K3 N3 75.0(7) 2_646 2_646 ?
C12 K3 K3 105.3(11) 2_646 3_666 ?
C12 K3 K3 69.9(8) 2_646 4_566 ?
C12 K3 K3 56.0(7) 2_646 4_565 ?
C12 K3 K3 129.0(10) 2_646 3_667 ?
N3 K3 C13 20.5(5) 2_646 2_646 ?
N3 K3 K3 78.1(5) 2_646 3_667 ?
N3 K3 K3 114.2(6) 2_646 4_566 ?
N3 K3 K3 71.1(6) 2_646 3_666 ?
N3 K3 K3 102.4(6) 2_646 4_565 ?
O1A K3 N2 106.8(12) 4_566 . ?
O1A K3 O1A 73.7(9) 4_566 . ?
K3 O1A K3 100.9(14) 4_565 . ?
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 C13 2.00(2) . ?
Pt1 N1 2.054(10) . ?
Pt1 C11 2.061(9) . ?
Pt1 C12 2.00(2) . ?
K1 K1 4.278(14) 4_566 ?
K1 K1 4.76(6) 3_667 ?
K1 K1 4.278(14) 4_565 ?
K1 K1 3.45(5) 3_666 ?
K1 O1 2.80(4) . ?
K1 O1 2.76(5) 4_566 ?
K1 N2 3.08(4) 3_666 ?
K1 N2 2.88(2) 2_646 ?
K1 N2 2.77(2) . ?
K1 C13 3.20(2) 2_646 ?
K1 C12 3.03(3) 2_646 ?
K1 N3 3.13(2) 2_646 ?
F2 C7 1.332(16) . ?
F1 C9 1.307(17) . ?
N2 C12 1.15(3) . ?
N2 K3 2.77(2) . ?
N2 K3 3.08(4) 3_667 ?
N2 K3 2.88(2) 2_656 ?
C13 N3 1.13(3) . ?
C13 K3 3.20(2) 2_656 ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6 1.459(14) . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C1 H1 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C10 C11 1.3900 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 C6 1.3900 . ?
C6 C11 1.3900 . ?
C12 K3 3.03(3) 2_656 ?
N3 K3 3.13(2) 2_656 ?
K3 K3 4.77(6) 3_666 ?
K3 K3 4.271(14) 4_566 ?
K3 K3 3.46(5) 3_667 ?
K3 K3 4.271(14) 4_565 ?
K3 O1A 2.74(4) 4_566 ?
K3 O1A 2.80(4) . ?
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
Pt1 N1 C5 C4 178.9(8) . . . . ?
Pt1 N1 C5 C6 -0.8(10) . . . . ?
Pt1 N1 C1 C2 -178.8(9) . . . . ?
K1 N2 C12 K1 -175(3) . . . 2_656 ?
K1 N2 C12 K1 -90.3(11) 3_666 . . 2_656 ?
F2 C7 C6 C5 -2.8(14) . . . . ?
F2 C7 C6 C11 177.9(14) . . . . ?
F1 C9 C8 C7 177.1(16) . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
N1 C5 C6 C7 -178.4(8) . . . . ?
N1 C5 C6 C11 0.9(13) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C6 C11 Pt1 -0.5(11) . . . . ?
C5 C6 C11 C10 -179.3(14) . . . . ?
C4 C5 C6 C7 2.0(16) . . . . ?
C4 C5 C6 C11 -178.7(8) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 N1 C5 C6 -179.6(12) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C10 C11 Pt1 -178.6(10) . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C9 C8 C7 F2 -178.0(14) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C7 C6 C5 179.3(14) . . . . ?
C8 C7 C6 C11 0.0 . . . . ?
C7 C6 C11 Pt1 178.8(9) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C6 C5 C4 C3 179.6(14) . . . . ?
C11 C10 C9 F1 -177.1(16) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
K3 N2 C12 K3 174(3) . . . 2_656 ?
K3 N2 C12 K3 90.3(10) 3_667 . . 2_656 ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.9466 -5.8604 -0.0484 0.8224 0.3411 0.4552
10.6470 -3.7224 -0.3869 0.2545 -0.8616 0.4392
-10.9513 3.4344 -0.0745 -0.2678 0.9060 -0.3279
-11.0377 3.2789 -0.3007 -0.2735 0.9227 -0.2718
3.4460 -3.6603 -3.4685 -0.0023 -0.1325 0.9912
-12.5558 1.1456 -0.2310 0.0260 0.9925 -0.1194
12.5545 -1.3337 0.0323 -0.0257 -0.9845 0.1733
5.2182 6.0440 -0.3239 -0.8778 -0.2604 -0.4022
-3.7924 1.7844 4.0225 0.3080 0.0900 -0.9471
