#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:42:42 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134148.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_7134148
loop_
_publ_author_name
'Hu, Yiming'
'Wang, Fiona Yihan'
'Xie, Yi'
'Coleman, Benjamin D.'
'Stern, Charlotte L.'
'Mirkin, Chad A.'
_publ_section_title
;
 Manipulating metal-ligand binding in allosteric coordination complexes
 through ring strain.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1906
_journal_page_last               1909
_journal_paper_doi               10.1039/d4cc06135g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C30 H32 N5 P Pt S, 2(B F4)'
_chemical_formula_sum            'C30 H32 B2 F8 N5 P Pt S'
_chemical_formula_weight         894.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-08-30
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-09-18 deposited with the CCDC.	2025-01-01 downloaded from the CCDC.
;
_cell_angle_alpha                101.9598(10)
_cell_angle_beta                 103.3600(10)
_cell_angle_gamma                103.1011(10)
_cell_formula_units_Z            2
_cell_length_a                   11.57903(12)
_cell_length_b                   11.85721(14)
_cell_length_c                   13.18425(17)
_cell_measurement_reflns_used    59384
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      34.0040
_cell_measurement_theta_min      2.7260
_cell_volume                     1649.68(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -20.00   0.50   15.00    --  -12.68 138.00-169.00   94
  2  ω    -62.00 -16.00   0.50   15.00    --  -12.68 131.00  15.00   92
  3  ω     20.00  69.00   0.50   15.00    --   13.93-138.00 128.00   98
  4  ω     16.00  64.00   0.50   15.00    --   13.93-131.00 -55.00   96
  5  ω    -40.00  43.00   0.50   15.00    --  -12.68  87.00  93.65  166
  6  ω    -24.00  21.00   0.50   15.00    --  -12.68 -99.00 120.00   90
  7  ω    -85.00  10.00   0.50   15.00    --  -12.68 -77.00  60.00  190
  8  ω    -67.00 -19.00   0.50   15.00    --  -12.68 137.00 -87.99   96
  9  ω    -85.00  10.00   0.50   15.00    --  -12.68 -77.00-120.00  190
 10  ω    -86.00   0.00   0.50   15.00    --  -12.68 -37.00-120.00  172
 11  ω    -24.00  21.00   0.50   15.00    --  -12.68 -99.00 -60.00   90
 12  ω    -34.00  45.00   0.50   15.00    --   13.93 -94.00  52.71  158
 13  ω    -42.00  42.00   0.50   15.00    --   13.93 -88.00-125.42  168
 14  ω      2.00  87.00   0.50   15.00    --   13.93  37.00 150.00  170
 15  ω    -60.00   5.00   0.50   15.00    --   13.93 -19.00 -30.00  130
 16  ω    -42.00  43.00   0.50   15.00    --   13.93 -90.00 -52.47  170
 17  ω    -60.00   5.00   0.50   15.00    --   13.93 -19.00 150.00  130
 18  ω    -24.00  21.00   0.50   15.00    --  -12.68 -99.00 -90.00   90
 19  ω    -66.00 -18.00   0.50   15.00    --  -12.68 135.00 145.70   96
 20  ω    -69.00 -21.00   0.50   15.00    --  -12.68 140.00-115.44   96
 21  ω    -69.00 -21.00   0.50   15.00    --  -12.68 140.00  33.32   96
 22  ω    -66.00 -19.00   0.50   15.00    --  -12.68 136.00 118.71   94
 23  ω    -24.00  21.00   0.50   15.00    --  -12.68 -99.00   0.00   90
 24  ω    -69.00 -21.00   0.50   15.00    --  -12.68 140.00 -14.78   96
 25  ω    -67.00 -19.00   0.50   15.00    --  -12.68 137.00 107.32   96
 26  ω    -24.00  21.00   0.50   15.00    --  -12.68 -99.00-180.00   90
 27  ω    -66.00 -18.00   0.50   15.00    --  -12.68 135.00-169.75   96
 28  ω    -60.00 -35.00   0.50   15.00    --   13.93 -19.00  30.00   50
 29  ω    -31.00  45.00   0.50   15.00    --   13.93 -95.00  30.36  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0031209000
_diffrn_orient_matrix_UB_12      -0.0073508000
_diffrn_orient_matrix_UB_13      -0.0539858000
_diffrn_orient_matrix_UB_21      0.0633566000
_diffrn_orient_matrix_UB_22      0.0341059000
_diffrn_orient_matrix_UB_23      0.0197434000
_diffrn_orient_matrix_UB_31      0.0173228000
_diffrn_orient_matrix_UB_32      -0.0534892000
_diffrn_orient_matrix_UB_33      0.0012025000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            106307
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.897
_diffrn_reflns_theta_min         2.738
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.441
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.75a (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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.015
_refine_diff_density_max         5.392
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         106307
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0423P)²+5.9944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                90989
_reflns_number_total             106307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06135g2.cif
_cod_data_source_block           cx3190_auto
_cod_depositor_comments
'Adding full bibliography for 7134148--7134154.cif.'
_cod_database_code               7134148
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         C28H31ClN4PPtS
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.903(4)
 0.097(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C16-C21 \\sim C16-C21A
 with sigma of 0.02
 C16-C17 \\sim C16-C17A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C19-C18 \\sim C19A-C18A
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C16-C20 \\sim C16-C20A
 with sigma of 0.04
 C16-C18 \\sim C16-C18A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C19-C17 \\sim C19A-C17A
 with sigma of 0.04
 C20-C18 \\sim C20A-C18A
 with sigma of 0.04
4. Rigid body (RIGU) restrains
 C19, C21, C17, C20, C18, C19A, C21A, C17A, C20A, C18A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=Sof(C21A)=Sof(H21A)=1-FVAR(1)
 Sof(C19)=Sof(H19)=Sof(C21)=Sof(H21)=Sof(C17)=Sof(H17)=Sof(C20)=Sof(H20)=
 Sof(C18)=Sof(H18)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C22(H22A,H22B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C15(H15), C3(H3), C14(H14), C8(H8), C13(H13), C7(H7), C11(H11),
 C19(H19), C12(H12), C21(H21), C28(H28), C24(H24), C27(H27), C17(H17), C20(H20),
  C25(H25), C18(H18), C26(H26), C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A),
 C21A(H21A)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C30(H30A,H30B,H30C)
;
_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 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.803
loop_
_space_group_symop_operation_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_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 0.23837(2) 0.26521(2) 0.15186(2) 0.01629(5) Uani 1 1 d . . . . .
P1 P 0.14849(11) 0.26971(10) 0.29281(10) 0.0181(2) Uani 1 1 d . . . . .
S1 S 0.18085(12) 0.52406(10) 0.29331(11) 0.0251(2) Uani 1 1 d . . . . .
F1 F 0.6322(3) 0.3932(3) 0.1590(3) 0.0371(8) Uani 1 1 d . . . . .
F3 F 0.6890(3) 0.2255(3) 0.1574(3) 0.0369(7) Uani 1 1 d . . . . .
F2 F 0.8215(3) 0.3855(3) 0.1420(3) 0.0340(7) Uani 1 1 d . . . . .
F7 F 0.3683(3) 0.7875(3) 0.2094(3) 0.0322(7) Uani 1 1 d . . . . .
F6 F 0.3016(3) 0.9543(3) 0.2095(3) 0.0409(8) Uani 1 1 d . . . . .
F4 F 0.7803(3) 0.3839(3) 0.3025(3) 0.0371(7) Uani 1 1 d . . . . .
F5 F 0.4988(3) 0.9629(3) 0.2088(3) 0.0442(8) Uani 1 1 d . . . . .
F8 F 0.4398(3) 0.9496(3) 0.3593(3) 0.0426(8) Uani 1 1 d . . . . .
N5 N 0.3899(4) 0.2406(3) 0.2466(3) 0.0218(8) Uani 1 1 d . . . . .
N2 N 0.1306(3) 0.3888(3) 0.0011(3) 0.0189(7) Uani 1 1 d . . . . .
N3 N 0.3282(3) 0.3757(3) -0.0077(3) 0.0187(7) Uani 1 1 d . . . . .
N1 N -0.0191(3) 0.2479(3) 0.0060(3) 0.0182(7) Uani 1 1 d . . . . .
C6 C 0.3257(4) 0.2817(4) 0.0367(4) 0.0182(9) Uani 1 1 d . . . . .
N4 N 0.3917(4) 0.2193(3) -0.0100(3) 0.0193(8) Uani 1 1 d . . . . .
C4 C 0.1029(4) 0.3002(4) 0.0502(4) 0.0179(8) Uani 1 1 d . . . . .
C10 C 0.0263(4) 0.1351(4) 0.2759(4) 0.0187(9) Uani 1 1 d . . . . .
C1 C -0.0943(4) 0.1421(4) 0.0261(4) 0.0229(9) Uani 1 1 d . . . . .
H1A H -0.040203 0.097674 0.057324 0.034 Uiso 1 1 calc R U . . .
H1B H -0.153734 0.089844 -0.042414 0.034 Uiso 1 1 calc R U . . .
H1C H -0.139280 0.168131 0.076734 0.034 Uiso 1 1 calc R U . . .
C2 C -0.0687(4) 0.3021(4) -0.0711(4) 0.0217(9) Uani 1 1 d . . . . .
H2 H -0.152816 0.280992 -0.113227 0.026 Uiso 1 1 calc R U . . .
C15 C 0.0464(5) 0.0236(4) 0.2373(4) 0.0245(10) Uani 1 1 d . . . . .
H15 H 0.121598 0.020795 0.221086 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2575(4) 0.2924(4) 0.4247(4) 0.0205(9) Uani 1 1 d D . . . .
C3 C 0.0258(4) 0.3903(4) -0.0741(4) 0.0219(9) Uani 1 1 d . . . . .
H3 H 0.021502 0.443256 -0.119043 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4084(5) 0.1055(4) 0.0078(4) 0.0238(10) Uani 1 1 d . . . . .
H9A H 0.495851 0.117134 0.044543 0.036 Uiso 1 1 calc R U . . .
H9B H 0.383231 0.044594 -0.062137 0.036 Uiso 1 1 calc R U . . .
H9C H 0.357409 0.078413 0.052867 0.036 Uiso 1 1 calc R U . . .
C14 C -0.0436(5) -0.0816(4) 0.2232(4) 0.0276(11) Uani 1 1 d . . . . .
H14 H -0.029548 -0.157168 0.198897 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4756(5) 0.2318(5) 0.3028(4) 0.0253(10) Uani 1 1 d . . . . .
C8 C 0.4371(4) 0.2740(4) -0.0813(4) 0.0225(9) Uani 1 1 d . . . . .
H8 H 0.487632 0.247523 -0.122943 0.027 Uiso 1 1 calc R U . . .
C13 C -0.1544(5) -0.0771(4) 0.2443(4) 0.0297(11) Uani 1 1 d . . . . .
H13 H -0.215914 -0.149889 0.234733 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3962(4) 0.3722(4) -0.0807(4) 0.0215(9) Uani 1 1 d . . . . .
H7 H 0.411360 0.427568 -0.122225 0.026 Uiso 1 1 calc R U . . .
C5 C 0.2572(4) 0.4591(4) 0.0180(4) 0.0213(9) Uani 1 1 d . . . . .
H5A H 0.293694 0.508404 0.094273 0.026 Uiso 1 1 calc R U . . .
H5B H 0.258465 0.513763 -0.029483 0.026 Uiso 1 1 calc R U . . .
C22 C 0.0784(4) 0.3932(4) 0.3103(4) 0.0217(9) Uani 1 1 d . . . . .
H22A H -0.003793 0.370300 0.255878 0.026 Uiso 1 1 calc R U . . .
H22B H 0.066893 0.411751 0.383447 0.026 Uiso 1 1 calc R U . . .
C11 C -0.0850(4) 0.1384(4) 0.2964(4) 0.0221(9) Uani 1 1 d . . . . .
H11 H -0.099084 0.213555 0.322343 0.027 Uiso 1 1 calc R U . . .
C23 C 0.1291(5) 0.6431(4) 0.3545(4) 0.0215(9) Uani 1 1 d . . . . .
C19 C 0.4267(18) 0.3159(12) 0.6219(13) 0.030(3) Uani 0.683(18) 1 d D . P A 1
H19 H 0.490210 0.326397 0.686314 0.036 Uiso 0.683(18) 1 calc R U P A 1
C30 C 0.5830(5) 0.2221(5) 0.3798(5) 0.0341(12) Uani 1 1 d . . . . .
H30A H 0.642719 0.203250 0.342003 0.051 Uiso 1 1 calc R U . . .
H30B H 0.556514 0.157809 0.413037 0.051 Uiso 1 1 calc R U . . .
H30C H 0.621942 0.298579 0.436329 0.051 Uiso 1 1 calc R U . . .
C12 C -0.1764(5) 0.0312(4) 0.2790(4) 0.0284(11) Uani 1 1 d . . . . .
H12 H -0.253729 0.033242 0.291101 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2965(9) 0.1965(9) 0.4478(8) 0.0204(19) Uani 0.683(18) 1 d D . P A 1
H21 H 0.265475 0.120615 0.394907 0.025 Uiso 0.683(18) 1 calc R U P A 1
C28 C 0.2131(5) 0.7577(4) 0.3866(4) 0.0278(11) Uani 1 1 d . . . . .
H28 H 0.293638 0.767566 0.377787 0.033 Uiso 1 1 calc R U . . .
B2 B 0.4030(5) 0.9143(5) 0.2471(5) 0.0262(11) Uani 1 1 d . . . . .
C24 C 0.0111(5) 0.6282(5) 0.3673(4) 0.0288(11) Uani 1 1 d . . . . .
H24 H -0.046550 0.550326 0.345379 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1799(6) 0.8559(5) 0.4306(5) 0.0385(14) Uani 1 1 d . . . . .
H27 H 0.237242 0.933839 0.451966 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2961(9) 0.4008(7) 0.5050(7) 0.026(2) Uani 0.683(18) 1 d D . P A 1
H17 H 0.265076 0.465800 0.492175 0.032 Uiso 0.683(18) 1 calc R U P A 1
C20 C 0.3794(12) 0.2077(10) 0.5459(9) 0.024(2) Uani 0.683(18) 1 d D . P A 1
H20 H 0.403269 0.139713 0.560271 0.029 Uiso 0.683(18) 1 calc R U P A 1
C25 C -0.0217(6) 0.7296(5) 0.4127(5) 0.0387(14) Uani 1 1 d . . . . .
H25 H -0.101966 0.720949 0.421895 0.046 Uiso 1 1 calc R U . . .
B1 B 0.7292(6) 0.3463(5) 0.1918(5) 0.0292(12) Uani 1 1 d . . . . .
C18 C 0.3796(10) 0.4141(7) 0.6036(7) 0.032(2) Uani 0.683(18) 1 d D . P A 1
H18 H 0.405482 0.487920 0.658870 0.039 Uiso 0.683(18) 1 calc R U P A 1
C26 C 0.0630(7) 0.8421(5) 0.4442(5) 0.0455(17) Uani 1 1 d . . . . .
H26 H 0.040928 0.910771 0.475515 0.055 Uiso 1 1 calc R U . . .
C17A C 0.357(2) 0.4013(15) 0.4731(18) 0.039(6) Uani 0.317(18) 1 d D . P A 2
H17A H 0.360599 0.463586 0.437768 0.047 Uiso 0.317(18) 1 calc R U P A 2
C18A C 0.446(2) 0.4199(17) 0.5688(19) 0.047(7) Uani 0.317(18) 1 d D . P A 2
H18A H 0.515999 0.489489 0.595172 0.056 Uiso 0.317(18) 1 calc R U P A 2
C19A C 0.432(6) 0.333(3) 0.626(4) 0.053(11) Uani 0.317(18) 1 d D . P A 2
H19A H 0.471639 0.353121 0.701614 0.063 Uiso 0.317(18) 1 calc R U P A 2
C20A C 0.358(3) 0.219(3) 0.570(3) 0.047(9) Uani 0.317(18) 1 d D . P A 2
H20A H 0.369938 0.151617 0.595756 0.057 Uiso 0.317(18) 1 calc R U P A 2
C21A C 0.265(2) 0.203(2) 0.473(2) 0.034(5) Uani 0.317(18) 1 d D . P A 2
H21A H 0.204517 0.126229 0.441009 0.040 Uiso 0.317(18) 1 calc R U 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 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
1 1 -1 0.0537
-1 1 0 0.0311
0 -1 0 0.0189
0 0 1 0.0074
0 0 -1 0.0074
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
N5 Pt1 P1 89.57(12) . . ?
N5 Pt1 C6 90.12(16) . . ?
C6 Pt1 P1 173.46(12) . . ?
C4 Pt1 P1 96.33(13) . . ?
C4 Pt1 N5 173.06(17) . . ?
C4 Pt1 C6 83.60(17) . . ?
C10 P1 Pt1 115.04(16) . . ?
C10 P1 C16 104.7(2) . . ?
C10 P1 C22 105.5(2) . . ?
C16 P1 Pt1 114.09(16) . . ?
C16 P1 C22 105.3(2) . . ?
C22 P1 Pt1 111.28(16) . . ?
C23 S1 C22 102.2(2) . . ?
C29 N5 Pt1 176.8(4) . . ?
C4 N2 C3 110.9(4) . . ?
C4 N2 C5 122.3(4) . . ?
C3 N2 C5 126.4(4) . . ?
C6 N3 C7 111.0(4) . . ?
C6 N3 C5 120.6(4) . . ?
C7 N3 C5 128.3(4) . . ?
C4 N1 C1 127.0(4) . . ?
C4 N1 C2 111.0(4) . . ?
C2 N1 C1 121.9(4) . . ?
N3 C6 Pt1 120.6(3) . . ?
N4 C6 Pt1 134.4(3) . . ?
N4 C6 N3 105.0(4) . . ?
C6 N4 C9 124.8(4) . . ?
C6 N4 C8 110.7(4) . . ?
C8 N4 C9 124.4(4) . . ?
N2 C4 Pt1 120.0(3) . . ?
N1 C4 Pt1 134.8(3) . . ?
N1 C4 N2 104.9(4) . . ?
C15 C10 P1 117.4(4) . . ?
C11 C10 P1 122.9(3) . . ?
C11 C10 C15 119.8(4) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.7(4) . . ?
C3 C2 H2 126.7 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.7(5) . . ?
C14 C15 H15 120.1 . . ?
C21 C16 P1 118.9(5) . . ?
C21 C16 C17 119.0(6) . . ?
C17 C16 P1 122.0(4) . . ?
C17A C16 P1 120.4(8) . . ?
C21A C16 P1 123.2(11) . . ?
C21A C16 C17A 115.4(14) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(4) . . ?
C2 C3 H3 126.7 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
N5 C29 C30 176.9(6) . . ?
N4 C8 H8 126.4 . . ?
C7 C8 N4 107.2(4) . . ?
C7 C8 H8 126.4 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
N3 C7 H7 127.0 . . ?
C8 C7 N3 106.1(4) . . ?
C8 C7 H7 127.0 . . ?
N2 C5 N3 108.0(3) . . ?
N2 C5 H5A 110.1 . . ?
N2 C5 H5B 110.1 . . ?
N3 C5 H5A 110.1 . . ?
N3 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
P1 C22 H22A 110.1 . . ?
P1 C22 H22B 110.1 . . ?
S1 C22 P1 108.2(2) . . ?
S1 C22 H22A 110.1 . . ?
S1 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
C28 C23 S1 115.8(4) . . ?
C24 C23 S1 124.0(4) . . ?
C24 C23 C28 120.1(4) . . ?
C20 C19 H19 120.5 . . ?
C20 C19 C18 119.0(12) . . ?
C18 C19 H19 120.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C16 C21 H21 119.1 . . ?
C16 C21 C20 121.8(8) . . ?
C20 C21 H21 119.1 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
F6 B2 F7 109.0(4) . . ?
F5 B2 F7 109.4(4) . . ?
F5 B2 F6 109.7(4) . . ?
F5 B2 F8 110.1(5) . . ?
F8 B2 F7 109.8(4) . . ?
F8 B2 F6 108.9(5) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(5) . . ?
C25 C24 H24 120.4 . . ?
C28 C27 H27 119.9 . . ?
C28 C27 C26 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C19 C20 C21 120.1(10) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(6) . . ?
C26 C25 H25 120.1 . . ?
F1 B1 F2 108.4(4) . . ?
F3 B1 F1 109.6(5) . . ?
F3 B1 F2 107.6(5) . . ?
F3 B1 F4 110.4(4) . . ?
F4 B1 F1 111.5(5) . . ?
F4 B1 F2 109.2(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.7(9) . . ?
C17 C18 H18 120.2 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
C16 C17A H17A 118.6 . . ?
C18A C17A C16 122.9(15) . . ?
C18A C17A H17A 118.6 . . ?
C17A C18A H18A 121.0 . . ?
C17A C18A C19A 118(2) . . ?
C19A C18A H18A 121.0 . . ?
C18A C19A H19A 120.9 . . ?
C20A C19A C18A 118(4) . . ?
C20A C19A H19A 120.9 . . ?
C19A C20A H20A 120.8 . . ?
C19A C20A C21A 118(3) . . ?
C21A C20A H20A 120.8 . . ?
C16 C21A C20A 122(2) . . ?
C16 C21A H21A 118.8 . . ?
C20A C21A H21A 118.8 . . ?
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 2.3276(12) . ?
Pt1 N5 2.023(4) . ?
Pt1 C6 2.027(5) . ?
Pt1 C4 1.995(4) . ?
P1 C10 1.812(5) . ?
P1 C16 1.824(5) . ?
P1 C22 1.829(4) . ?
S1 C22 1.816(5) . ?
S1 C23 1.771(5) . ?
F1 B1 1.385(7) . ?
F3 B1 1.344(7) . ?
F2 B1 1.420(7) . ?
F7 B2 1.412(6) . ?
F6 B2 1.389(6) . ?
F4 B1 1.375(7) . ?
F5 B2 1.381(7) . ?
F8 B2 1.385(7) . ?
N5 C29 1.133(6) . ?
N2 C4 1.361(6) . ?
N2 C3 1.384(6) . ?
N2 C5 1.453(6) . ?
N3 C6 1.360(5) . ?
N3 C7 1.377(6) . ?
N3 C5 1.459(6) . ?
N1 C4 1.340(6) . ?
N1 C1 1.466(6) . ?
N1 C2 1.394(5) . ?
C6 N4 1.341(6) . ?
N4 C9 1.464(5) . ?
N4 C8 1.381(6) . ?
C10 C15 1.406(6) . ?
C10 C11 1.383(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.346(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(7) . ?
C16 C21 1.379(11) . ?
C16 C17 1.389(9) . ?
C16 C17A 1.427(19) . ?
C16 C21A 1.36(2) . ?
C3 H3 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.385(8) . ?
C29 C30 1.456(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.353(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.372(7) . ?
C7 H7 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.395(7) . ?
C23 C28 1.395(7) . ?
C23 C24 1.392(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.358(14) . ?
C19 C18 1.434(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12 H12 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.381(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.366(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(10) . ?
C20 H20 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.380(9) . ?
C18 H18 0.9500 . ?
C26 H26 0.9500 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.38(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.40(4) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.37(3) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.42(3) . ?
C21A H21A 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
Pt1 P1 C10 C15 43.3(4) . . . . ?
Pt1 P1 C10 C11 -135.0(4) . . . . ?
Pt1 P1 C16 C21 -77.5(6) . . . . ?
Pt1 P1 C16 C17 106.9(6) . . . . ?
Pt1 P1 C16 C17A 63.3(14) . . . . ?
Pt1 P1 C16 C21A -104.6(15) . . . . ?
Pt1 P1 C22 S1 -40.3(3) . . . . ?
Pt1 C6 N4 C9 6.2(7) . . . . ?
Pt1 C6 N4 C8 -176.7(4) . . . . ?
P1 C10 C15 C14 179.9(4) . . . . ?
P1 C10 C11 C12 178.3(4) . . . . ?
P1 C16 C21 C20 179.7(8) . . . . ?
P1 C16 C17 C18 -179.6(7) . . . . ?
P1 C16 C17A C18A -175.5(18) . . . . ?
P1 C16 C21A C20A 173.2(19) . . . . ?
S1 C23 C28 C27 177.4(4) . . . . ?
S1 C23 C24 C25 -177.3(4) . . . . ?
N3 C6 N4 C9 -176.0(4) . . . . ?
N3 C6 N4 C8 1.1(5) . . . . ?
N1 C2 C3 N2 -0.3(5) . . . . ?
C6 N3 C7 C8 -0.2(5) . . . . ?
C6 N3 C5 N2 -50.8(5) . . . . ?
C6 N4 C8 C7 -1.2(5) . . . . ?
N4 C8 C7 N3 0.8(5) . . . . ?
C4 N2 C3 C2 0.6(5) . . . . ?
C4 N2 C5 N3 54.8(6) . . . . ?
C4 N1 C2 C3 0.0(5) . . . . ?
C10 P1 C16 C21 49.1(6) . . . . ?
C10 P1 C16 C17 -126.5(6) . . . . ?
C10 P1 C16 C17A -170.0(14) . . . . ?
C10 P1 C16 C21A 22.0(15) . . . . ?
C10 P1 C22 S1 -165.7(2) . . . . ?
C10 C15 C14 C13 1.6(7) . . . . ?
C10 C11 C12 C13 1.7(7) . . . . ?
C1 N1 C4 Pt1 2.8(7) . . . . ?
C1 N1 C4 N2 176.0(4) . . . . ?
C1 N1 C2 C3 -175.9(4) . . . . ?
C2 N1 C4 Pt1 -172.8(4) . . . . ?
C2 N1 C4 N2 0.3(5) . . . . ?
C15 C10 C11 C12 0.1(7) . . . . ?
C15 C14 C13 C12 0.3(8) . . . . ?
C16 P1 C10 C15 -82.8(4) . . . . ?
C16 P1 C10 C11 99.0(4) . . . . ?
C16 P1 C22 S1 83.9(3) . . . . ?
C16 C21 C20 C19 -1.3(19) . . . . ?
C16 C17 C18 C19 0.6(16) . . . . ?
C16 C17A C18A C19A -7(5) . . . . ?
C3 N2 C4 Pt1 173.8(3) . . . . ?
C3 N2 C4 N1 -0.6(5) . . . . ?
C3 N2 C5 N3 -116.6(5) . . . . ?
C9 N4 C8 C7 175.9(4) . . . . ?
C14 C13 C12 C11 -2.0(8) . . . . ?
C7 N3 C6 Pt1 177.6(3) . . . . ?
C7 N3 C6 N4 -0.6(5) . . . . ?
C7 N3 C5 N2 124.2(5) . . . . ?
C5 N2 C4 Pt1 1.2(6) . . . . ?
C5 N2 C4 N1 -173.2(4) . . . . ?
C5 N2 C3 C2 172.8(4) . . . . ?
C5 N3 C6 Pt1 -6.6(6) . . . . ?
C5 N3 C6 N4 175.3(4) . . . . ?
C5 N3 C7 C8 -175.6(4) . . . . ?
C22 P1 C10 C15 166.4(4) . . . . ?
C22 P1 C10 C11 -11.9(5) . . . . ?
C22 P1 C16 C21 160.1(6) . . . . ?
C22 P1 C16 C17 -15.5(7) . . . . ?
C22 P1 C16 C17A -59.0(14) . . . . ?
C22 P1 C16 C21A 133.0(15) . . . . ?
C22 S1 C23 C28 159.6(4) . . . . ?
C22 S1 C23 C24 -23.1(5) . . . . ?
C11 C10 C15 C14 -1.8(7) . . . . ?
C23 S1 C22 P1 -161.7(2) . . . . ?
C23 C28 C27 C26 0.3(8) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C21 C16 C17 C18 4.8(11) . . . . ?
C28 C23 C24 C25 -0.2(7) . . . . ?
C28 C27 C26 C25 -0.6(9) . . . . ?
C24 C23 C28 C27 0.0(7) . . . . ?
C24 C25 C26 C27 0.4(9) . . . . ?
C17 C16 C21 C20 -4.6(13) . . . . ?
C20 C19 C18 C17 -6(2) . . . . ?
C18 C19 C20 C21 7(2) . . . . ?
C17A C16 C21A C20A 5(3) . . . . ?
C17A C18A C19A C20A 23(7) . . . . ?
C18A C19A C20A C21A -25(7) . . . . ?
C19A C20A C21A C16 11(5) . . . . ?
C21A C16 C17A C18A -7(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.903(4)
2 0.097(4)
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
0.9999 1.0000 -1.0005 0.0498 0.0777 -0.0374
-1.0001 0.9997 0.0002 -0.0105 -0.0293 -0.0708
-0.0000 -0.9996 0.0000 0.0073 -0.0341 0.0535
0.0002 -0.0004 1.0003 -0.0540 0.0198 0.0012
-0.0002 0.0004 -1.0003 0.0540 -0.0198 -0.0012
