#------------------------------------------------------------------------------
#$Date: 2025-03-04 19:42:42 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298059 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/41/7134153.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_7134153
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         'C31 H35 N4 P Pt S, C H2 Cl2, 2(B F4)'
_chemical_formula_sum            'C32 H37 B2 Cl2 F8 N4 P Pt S'
_chemical_formula_weight         980.29
_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             2023-08-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-18 deposited with the CCDC.	2025-01-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.055(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1158(6)
_cell_length_b                   16.2810(6)
_cell_length_c                   18.5842(8)
_cell_measurement_reflns_used    11931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.3390
_cell_measurement_theta_min      2.4290
_cell_volume                     3645.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_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      100.1(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  22.00   0.50   22.98    --  -24.39  95.00 -72.00  142
  2  ω    -31.00  55.00   0.50   22.98    --   25.48 -95.00 177.00  172
  3  ω    -78.00 -13.00   0.50   22.98    --  -24.39 -37.00 -30.00  130
  4  ω    -37.00 -11.00   0.50   22.98    --  -24.39 -57.00-150.00   52
  5  ω    -47.00  19.00   0.50   22.98    --  -24.39  77.00-150.00  132
  6  ω    -66.00 -40.00   0.50   22.98    --  -24.39 -57.00-150.00   52
  7  ω    -46.00   5.00   0.50   22.98    --   25.48 -19.00-180.00  102
  8  ω    -26.00   2.00   0.50   22.98    --   25.48 -19.00 -90.00   56
  9  ω    -45.00 -16.00   0.50   22.98    --   25.48 -19.00-150.00   58
;
_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      0.0485739000
_diffrn_orient_matrix_UB_12      -0.0245817000
_diffrn_orient_matrix_UB_13      0.0033099000
_diffrn_orient_matrix_UB_21      -0.0298832000
_diffrn_orient_matrix_UB_22      -0.0324074000
_diffrn_orient_matrix_UB_23      0.0145413000
_diffrn_orient_matrix_UB_31      -0.0143262000
_diffrn_orient_matrix_UB_32      -0.0156026000
_diffrn_orient_matrix_UB_33      -0.0354103000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1402
_diffrn_reflns_av_unetI/netI     0.1721
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65750
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.156
_diffrn_reflns_theta_min         2.103
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.169
_exptl_absorpt_correction_T_max  0.99810
_exptl_absorpt_correction_T_min  0.99810
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.049
_exptl_crystal_size_rad          0.059
_refine_diff_density_max         7.443
_refine_diff_density_min         -4.865
_refine_diff_density_rms         0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         18728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0952P)²+20.3994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10091
_reflns_number_total             18728
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06135g2.cif
_cod_data_source_block           exp_590_auto
_cod_depositor_comments
'Adding full bibliography for 7134148--7134154.cif.'
_cod_database_code               7134153
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.822
_shelx_estimated_absorpt_t_min   0.408
_olex2_refinement_description
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C11(H11A,H11B), C26(H26A,H26B), C24(H24A,H24B), C25(H25A,
 H25B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C4(H4), C10(H10), C12(H12), C9(H9), C17(H17), C5(H5), C2(H2),
 C31(H31), C6(H6), C28(H28), C13(H13), C21(H21), C3(H3), C20(H20), C18(H18),
 C30(H30), C19(H19), C29(H29)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C)
;
_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 1.542
_oxdiff_exptl_absorpt_empirical_full_min 0.504
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 0.67126(2) 0.80791(2) 0.34488(2) 0.01352(7) Uani 1 1 d . . . . .
P1 P 0.51714(15) 0.89159(10) 0.34762(9) 0.0134(3) Uani 1 1 d . . . . .
S1 S 0.77141(15) 0.90765(10) 0.28807(9) 0.0156(3) Uani 1 1 d . . . . .
Cl2 Cl 1.1791(2) 0.72764(16) 0.67170(14) 0.0402(5) Uani 1 1 d . . . . .
Cl1 Cl 0.9855(2) 0.7748(2) 0.57559(13) 0.0462(6) Uani 1 1 d . . . . .
F6 F 0.8165(4) 1.0663(3) 0.1422(3) 0.0298(11) Uani 1 1 d . . . . .
F5 F 0.7183(5) 0.9833(3) 0.0608(3) 0.0385(14) Uani 1 1 d . . . . .
F4 F 0.6688(5) 0.6401(3) 0.0724(3) 0.0401(14) Uani 1 1 d . . . . .
F3 F 0.5227(6) 0.6760(4) 0.1323(3) 0.0423(15) Uani 1 1 d . . . . .
F1 F 0.6627(6) 0.7669(3) 0.1220(3) 0.0444(16) Uani 1 1 d . . . . .
F8 F 0.8557(5) 1.0625(4) 0.0254(3) 0.0393(14) Uani 1 1 d . . . . .
N1 N 0.4985(6) 0.6723(4) 0.3600(3) 0.0195(12) Uani 1 1 d . . . . .
F7 F 0.8976(5) 0.9542(4) 0.0993(3) 0.0467(16) Uani 1 1 d . . . . .
N3 N 0.8178(5) 0.6879(4) 0.4278(3) 0.0178(11) Uani 1 1 d . . . . .
N2 N 0.6285(6) 0.6775(4) 0.4472(3) 0.0192(12) Uani 1 1 d . . . . .
F2 F 0.6922(7) 0.6570(5) 0.1941(3) 0.063(2) Uani 1 1 d . . . . .
C8 C 0.5909(6) 0.7140(4) 0.3846(4) 0.0156(12) Uani 1 1 d . . . . .
C15 C 0.8044(6) 0.7317(4) 0.3652(4) 0.0146(12) Uani 1 1 d . . . . .
C7 C 0.4394(7) 0.6796(5) 0.2877(4) 0.0231(15) Uani 1 1 d . . . . .
H7A H 0.450026 0.735001 0.268932 0.035 Uiso 1 1 calc R U . . .
H7B H 0.360057 0.669798 0.290140 0.035 Uiso 1 1 calc R U . . .
H7C H 0.468333 0.639082 0.255588 0.035 Uiso 1 1 calc R U . . .
N4 N 0.8872(5) 0.7060(4) 0.3279(3) 0.0172(11) Uani 1 1 d . . . . .
C32 C 0.4762(7) 0.8832(5) 0.1980(4) 0.0201(14) Uani 1 1 d . . . . .
H32 H 0.532593 0.842480 0.200860 0.024 Uiso 1 1 calc R U . . .
C27 C 0.4521(6) 0.9254(4) 0.2598(4) 0.0173(13) Uani 1 1 d . . . . .
C4 C 0.2389(8) 0.7615(5) 0.4548(5) 0.0308(19) Uani 1 1 d . . . . .
H4 H 0.183258 0.732237 0.476589 0.037 Uiso 1 1 calc R U . . .
C22 C 0.9068(6) 0.9290(4) 0.3314(4) 0.0171(13) Uani 1 1 d . . . . .
C1 C 0.4034(7) 0.8444(4) 0.3893(4) 0.0175(13) Uani 1 1 d . . . . .
C10 C 0.5572(7) 0.6151(5) 0.4635(4) 0.0218(14) Uani 1 1 d . . . . .
H10 H 0.564577 0.580953 0.505127 0.026 Uiso 1 1 calc R U . . .
C23 C 0.5480(7) 0.9818(5) 0.4061(4) 0.0211(14) Uani 1 1 d . . . . .
H23A H 0.508935 1.029650 0.382499 0.025 Uiso 1 1 calc R U . . .
H23B H 0.515891 0.972017 0.452171 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7386(6) 0.6956(5) 0.4822(4) 0.0189(12) Uani 1 1 d . . . . .
H11A H 0.758144 0.656681 0.522466 0.023 Uiso 1 1 calc R U . . .
H11B H 0.740799 0.752038 0.502177 0.023 Uiso 1 1 calc R U . . .
C26 C 0.7126(7) 1.0114(5) 0.2910(4) 0.0207(14) Uani 1 1 d . . . . .
H26A H 0.749978 1.046880 0.257730 0.025 Uiso 1 1 calc R U . . .
H26B H 0.633118 1.008635 0.272290 0.025 Uiso 1 1 calc R U . . .
C12 C 0.9088(6) 0.6369(5) 0.4308(4) 0.0206(14) Uani 1 1 d . . . . .
H12 H 0.935049 0.601187 0.469280 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6709(7) 1.0051(5) 0.4243(4) 0.0220(15) Uani 1 1 d . . . . .
H24A H 0.678025 1.039084 0.468746 0.026 Uiso 1 1 calc R U . . .
H24B H 0.714316 0.954274 0.435013 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4773(7) 0.6128(5) 0.4097(4) 0.0225(15) Uani 1 1 d . . . . .
H9 H 0.415676 0.576442 0.405741 0.027 Uiso 1 1 calc R U . . .
C17 C 0.9394(7) 0.9102(5) 0.4033(4) 0.0219(15) Uani 1 1 d . . . . .
H17 H 0.891251 0.880584 0.431102 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3381(8) 0.7804(5) 0.4951(5) 0.0294(18) Uani 1 1 d . . . . .
H5 H 0.349674 0.766256 0.544891 0.035 Uiso 1 1 calc R U . . .
C14 C 0.9101(7) 0.7343(5) 0.2567(4) 0.0235(15) Uani 1 1 d . . . . .
H14A H 0.841204 0.753856 0.229751 0.035 Uiso 1 1 calc R U . . .
H14B H 0.940380 0.688862 0.230308 0.035 Uiso 1 1 calc R U . . .
H14C H 0.964138 0.779264 0.262038 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3011(7) 0.8265(5) 0.3507(5) 0.0217(15) Uani 1 1 d . . . . .
H2 H 0.286817 0.842986 0.301504 0.026 Uiso 1 1 calc R U . . .
C31 C 0.4158(8) 0.9021(6) 0.1318(4) 0.0295(19) Uani 1 1 d . . . . .
H31 H 0.430561 0.873288 0.089433 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4214(7) 0.8203(4) 0.4619(4) 0.0185(13) Uani 1 1 d . . . . .
H6 H 0.490825 0.831309 0.488835 0.022 Uiso 1 1 calc R U . . .
C28 C 0.3714(7) 0.9870(5) 0.2541(5) 0.0255(16) Uani 1 1 d . . . . .
H28 H 0.355990 1.016150 0.296168 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7219(7) 1.0522(4) 0.3647(4) 0.0225(15) Uani 1 1 d . . . . .
H25A H 0.685867 1.106753 0.359465 0.027 Uiso 1 1 calc R U . . .
H25B H 0.801466 1.061383 0.380698 0.027 Uiso 1 1 calc R U . . .
C13 C 0.9524(7) 0.6479(5) 0.3689(4) 0.0235(15) Uani 1 1 d . . . . .
H13 H 1.016395 0.621216 0.354842 0.028 Uiso 1 1 calc R U . . .
C16 C 1.0676(8) 0.6909(6) 0.6116(5) 0.0337(19) Uani 1 1 d . . . . .
H16A H 1.021377 0.653208 0.637563 0.040 Uiso 1 1 calc R U . . .
H16B H 1.096609 0.660018 0.571793 0.040 Uiso 1 1 calc R U . . .
C21 C 0.9773(7) 0.9721(5) 0.2898(4) 0.0253(16) Uani 1 1 d . . . . .
H21 H 0.955266 0.983280 0.240139 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2202(7) 0.7849(6) 0.3837(6) 0.0308(19) Uani 1 1 d . . . . .
H3 H 0.151121 0.772481 0.356785 0.037 Uiso 1 1 calc R U . . .
C20 C 1.0794(7) 0.9981(5) 0.3219(6) 0.0321(19) Uani 1 1 d . . . . .
H20 H 1.127677 1.027768 0.294236 0.038 Uiso 1 1 calc R U . . .
C18 C 1.0447(8) 0.9354(5) 0.4345(5) 0.0284(17) Uani 1 1 d . . . . .
H18 H 1.069372 0.920887 0.483098 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3347(8) 0.9625(6) 0.1273(5) 0.031(2) Uani 1 1 d . . . . .
H30 H 0.293197 0.973964 0.082118 0.038 Uiso 1 1 calc R U . . .
C19 C 1.1122(7) 0.9814(5) 0.3946(5) 0.0303(19) Uani 1 1 d . . . . .
H19 H 1.181201 1.001544 0.416675 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3139(8) 1.0061(6) 0.1884(5) 0.0306(19) Uani 1 1 d . . . . .
H29 H 0.260277 1.048841 0.185016 0.037 Uiso 1 1 calc R U . . .
B1 B 0.6364(10) 0.6849(6) 0.1314(5) 0.029(2) Uani 1 1 d . . . . .
B2 B 0.8228(8) 1.0160(6) 0.0818(5) 0.0267(19) 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'
B B 0.0013 0.0007 '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'
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 0 0 0.0350
-1 0 0 0.0140
0 0 -1 0.1277
0 0 1 0.1277
0 -1 0 0.0343
0 1 0 0.0343
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 S1 93.40(6) . . ?
C8 Pt1 P1 91.0(2) . . ?
C8 Pt1 S1 173.4(2) . . ?
C8 Pt1 C15 82.7(3) . . ?
C15 Pt1 P1 167.9(2) . . ?
C15 Pt1 S1 93.88(19) . . ?
C27 P1 Pt1 115.6(3) . . ?
C27 P1 C23 109.3(4) . . ?
C1 P1 Pt1 114.2(2) . . ?
C1 P1 C27 103.5(3) . . ?
C1 P1 C23 101.6(3) . . ?
C23 P1 Pt1 111.6(3) . . ?
C22 S1 Pt1 115.3(2) . . ?
C22 S1 C26 98.5(3) . . ?
C26 S1 Pt1 113.8(3) . . ?
C8 N1 C7 125.5(6) . . ?
C8 N1 C9 109.5(6) . . ?
C9 N1 C7 124.4(7) . . ?
C15 N3 C11 121.0(6) . . ?
C15 N3 C12 112.0(6) . . ?
C12 N3 C11 127.0(6) . . ?
C8 N2 C10 110.6(7) . . ?
C8 N2 C11 120.7(6) . . ?
C10 N2 C11 127.9(6) . . ?
N1 C8 Pt1 132.9(5) . . ?
N2 C8 Pt1 121.7(5) . . ?
N2 C8 N1 105.3(6) . . ?
N3 C15 Pt1 119.9(5) . . ?
N4 C15 Pt1 135.5(5) . . ?
N4 C15 N3 104.4(6) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 N4 C14 126.5(6) . . ?
C15 N4 C13 109.7(6) . . ?
C13 N4 C14 123.8(7) . . ?
C27 C32 H32 120.6 . . ?
C27 C32 C31 118.7(8) . . ?
C31 C32 H32 120.6 . . ?
C32 C27 P1 118.7(6) . . ?
C28 C27 P1 121.2(6) . . ?
C28 C27 C32 119.8(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(8) . . ?
C17 C22 S1 123.2(6) . . ?
C17 C22 C21 121.0(7) . . ?
C21 C22 S1 115.7(6) . . ?
C2 C1 P1 122.7(5) . . ?
C2 C1 C6 118.5(7) . . ?
C6 C1 P1 118.7(6) . . ?
N2 C10 H10 126.9 . . ?
C9 C10 N2 106.3(7) . . ?
C9 C10 H10 126.9 . . ?
P1 C23 H23A 108.0 . . ?
P1 C23 H23B 108.0 . . ?
H23A C23 H23B 107.2 . . ?
C24 C23 P1 117.3(5) . . ?
C24 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
N3 C11 H11A 110.1 . . ?
N3 C11 H11B 110.1 . . ?
N2 C11 N3 108.0(6) . . ?
N2 C11 H11A 110.1 . . ?
N2 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
S1 C26 H26A 108.3 . . ?
S1 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C25 C26 S1 116.0(5) . . ?
C25 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
N3 C12 H12 127.1 . . ?
C13 C12 N3 105.8(7) . . ?
C13 C12 H12 127.1 . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C23 114.8(6) . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
N1 C9 H9 125.9 . . ?
C10 C9 N1 108.3(7) . . ?
C10 C9 H9 125.9 . . ?
C22 C17 H17 120.4 . . ?
C22 C17 C18 119.2(8) . . ?
C18 C17 H17 120.4 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(8) . . ?
C6 C5 H5 120.3 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2 119.9 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.8(8) . . ?
C30 C31 H31 119.6 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(8) . . ?
C5 C6 H6 119.7 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(8) . . ?
C29 C28 H28 119.5 . . ?
C26 C25 C24 116.0(6) . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C24 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
N4 C13 H13 126.0 . . ?
C12 C13 N4 108.0(7) . . ?
C12 C13 H13 126.0 . . ?
Cl2 C16 Cl1 109.8(5) . . ?
Cl2 C16 H16A 109.7 . . ?
Cl2 C16 H16B 109.7 . . ?
Cl1 C16 H16A 109.7 . . ?
Cl1 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C22 C21 H21 120.5 . . ?
C20 C21 C22 119.0(8) . . ?
C20 C21 H21 120.5 . . ?
C4 C3 C2 120.6(9) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.6(8) . . ?
C19 C20 H20 119.7 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(8) . . ?
C19 C18 H18 120.0 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.1(8) . . ?
C29 C30 H30 119.9 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(8) . . ?
C18 C19 H19 119.9 . . ?
C28 C29 C30 119.6(9) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
F3 B1 F4 108.3(7) . . ?
F1 B1 F4 108.3(8) . . ?
F1 B1 F3 110.1(9) . . ?
F2 B1 F4 109.9(9) . . ?
F2 B1 F3 111.0(8) . . ?
F2 B1 F1 109.2(8) . . ?
F5 B2 F6 108.9(8) . . ?
F8 B2 F6 109.4(7) . . ?
F8 B2 F5 108.9(8) . . ?
F7 B2 F6 109.3(8) . . ?
F7 B2 F5 110.2(8) . . ?
F7 B2 F8 110.1(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 2.3164(18) . ?
Pt1 S1 2.3439(18) . ?
Pt1 C8 1.995(7) . ?
Pt1 C15 2.038(7) . ?
P1 C27 1.822(7) . ?
P1 C1 1.821(8) . ?
P1 C23 1.841(8) . ?
S1 C22 1.783(7) . ?
S1 C26 1.836(8) . ?
Cl2 C16 1.763(10) . ?
Cl1 C16 1.779(11) . ?
F6 B2 1.397(10) . ?
F5 B2 1.391(11) . ?
F4 B1 1.406(12) . ?
F3 B1 1.387(13) . ?
F1 B1 1.387(10) . ?
F8 B2 1.385(12) . ?
N1 C8 1.347(9) . ?
N1 C7 1.459(10) . ?
N1 C9 1.381(10) . ?
F7 B2 1.370(11) . ?
N3 C15 1.360(9) . ?
N3 C11 1.471(9) . ?
N3 C12 1.377(9) . ?
N2 C8 1.342(9) . ?
N2 C10 1.387(10) . ?
N2 C11 1.452(10) . ?
F2 B1 1.362(12) . ?
C15 N4 1.345(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N4 C14 1.455(10) . ?
N4 C13 1.404(10) . ?
C32 H32 0.9500 . ?
C32 C27 1.394(10) . ?
C32 C31 1.398(11) . ?
C27 C28 1.397(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(14) . ?
C4 C3 1.371(14) . ?
C22 C17 1.388(10) . ?
C22 C21 1.400(11) . ?
C1 C2 1.395(11) . ?
C1 C6 1.399(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.316(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.540(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.516(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.327(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.529(12) . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.406(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.387(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(14) . ?
C6 H6 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.375(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C13 H13 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C20 1.383(11) . ?
C3 H3 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.394(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(13) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(14) . ?
C19 H19 0.9500 . ?
C29 H29 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 C27 C32 17.5(7) . . . . ?
Pt1 P1 C27 C28 -168.6(6) . . . . ?
Pt1 P1 C1 C2 -114.6(6) . . . . ?
Pt1 P1 C1 C6 61.4(6) . . . . ?
Pt1 P1 C23 C24 19.0(7) . . . . ?
Pt1 S1 C22 C17 -19.9(7) . . . . ?
Pt1 S1 C22 C21 164.7(5) . . . . ?
Pt1 S1 C26 C25 69.5(6) . . . . ?
Pt1 C15 N4 C14 5.5(11) . . . . ?
Pt1 C15 N4 C13 -176.0(5) . . . . ?
P1 C27 C28 C29 -172.8(7) . . . . ?
P1 C1 C2 C3 175.1(6) . . . . ?
P1 C1 C6 C5 -177.0(6) . . . . ?
P1 C23 C24 C25 79.4(7) . . . . ?
S1 C22 C17 C18 -174.7(6) . . . . ?
S1 C22 C21 C20 173.5(7) . . . . ?
S1 C26 C25 C24 -56.7(9) . . . . ?
N3 C15 N4 C14 -179.9(7) . . . . ?
N3 C15 N4 C13 -1.5(7) . . . . ?
N3 C12 C13 N4 -0.1(9) . . . . ?
N2 C10 C9 N1 0.5(9) . . . . ?
C8 N1 C9 C10 -2.1(9) . . . . ?
C8 N2 C10 C9 1.3(9) . . . . ?
C8 N2 C11 N3 -49.7(9) . . . . ?
C15 N3 C11 N2 55.9(8) . . . . ?
C15 N3 C12 C13 -0.9(9) . . . . ?
C15 N4 C13 C12 1.0(9) . . . . ?
C7 N1 C8 Pt1 9.8(12) . . . . ?
C7 N1 C8 N2 -168.4(7) . . . . ?
C7 N1 C9 C10 169.2(7) . . . . ?
C32 C27 C28 C29 1.0(12) . . . . ?
C32 C31 C30 C29 1.2(13) . . . . ?
C27 P1 C1 C2 11.9(7) . . . . ?
C27 P1 C1 C6 -172.2(5) . . . . ?
C27 P1 C23 C24 -110.1(6) . . . . ?
C27 C32 C31 C30 1.0(12) . . . . ?
C27 C28 C29 C30 1.3(14) . . . . ?
C4 C5 C6 C1 2.6(12) . . . . ?
C22 S1 C26 C25 -53.0(7) . . . . ?
C22 C17 C18 C19 2.7(12) . . . . ?
C22 C21 C20 C19 0.4(14) . . . . ?
C1 P1 C27 C32 -108.0(6) . . . . ?
C1 P1 C27 C28 65.8(7) . . . . ?
C1 P1 C23 C24 141.0(6) . . . . ?
C1 C2 C3 C4 0.7(13) . . . . ?
C10 N2 C8 Pt1 179.0(5) . . . . ?
C10 N2 C8 N1 -2.6(8) . . . . ?
C10 N2 C11 N3 119.0(8) . . . . ?
C23 P1 C27 C32 144.3(6) . . . . ?
C23 P1 C27 C28 -41.8(8) . . . . ?
C23 P1 C1 C2 125.2(6) . . . . ?
C23 P1 C1 C6 -58.9(6) . . . . ?
C23 C24 C25 C26 -55.0(9) . . . . ?
C11 N3 C15 Pt1 -1.2(8) . . . . ?
C11 N3 C15 N4 -176.8(6) . . . . ?
C11 N3 C12 C13 177.3(7) . . . . ?
C11 N2 C8 Pt1 -10.5(9) . . . . ?
C11 N2 C8 N1 167.9(6) . . . . ?
C11 N2 C10 C9 -168.3(7) . . . . ?
C26 S1 C22 C17 101.5(7) . . . . ?
C26 S1 C22 C21 -73.8(6) . . . . ?
C12 N3 C15 Pt1 177.0(5) . . . . ?
C12 N3 C15 N4 1.5(8) . . . . ?
C12 N3 C11 N2 -122.1(7) . . . . ?
C9 N1 C8 Pt1 -178.9(6) . . . . ?
C9 N1 C8 N2 2.8(8) . . . . ?
C17 C22 C21 C20 -2.0(12) . . . . ?
C17 C18 C19 C20 -4.3(13) . . . . ?
C5 C4 C3 C2 1.1(13) . . . . ?
C14 N4 C13 C12 179.5(7) . . . . ?
C2 C1 C6 C5 -0.8(11) . . . . ?
C31 C32 C27 P1 171.8(6) . . . . ?
C31 C32 C27 C28 -2.1(11) . . . . ?
C31 C30 C29 C28 -2.4(14) . . . . ?
C6 C1 C2 C3 -0.9(11) . . . . ?
C21 C22 C17 C18 0.4(12) . . . . ?
C21 C20 C19 C18 2.7(14) . . . . ?
C3 C4 C5 C6 -2.8(13) . . . . ?
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
0.9938 -0.0022 0.0106 0.0484 -0.0295 -0.0146
-0.9938 0.0022 -0.0106 -0.0484 0.0295 0.0146
0.0017 0.0001 -0.9981 -0.0032 -0.0146 0.0353
-0.0017 -0.0001 0.9981 0.0032 0.0146 -0.0353
-0.0008 -0.9985 -0.0009 0.0245 0.0324 0.0156
0.0008 0.9985 0.0009 -0.0245 -0.0324 -0.0156
