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#$Date: 2025-07-06 17:46:32 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/45/1574534.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_1574534
loop_
_publ_author_name
'Shi, Yingshuang'
'Tang, Ke'
'Zhang, Jincheng'
'Hu, Ping'
'Wang, Bi-Qin'
'Zhao, Ke-Qing'
'Zhou, Yuqiao'
'Xiang, Haifeng'
'Song, Jintong'
_publ_section_title
;
 Building metal-induced inherent chirality: chiral
 stability/phosphorescence enhancement via a ring expansion strategy of
 Pt(ii) complexes
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              9135
_journal_page_last               9142
_journal_paper_doi               10.1039/D5SC01121C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '0.5(C72 H48 F4 N6 P2 Pt2), 0.5(C6 H14)'
_chemical_formula_sum            'C39 H31 F2 N3 P Pt'
_chemical_formula_weight         805.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-08-21 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.362(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2970(7)
_cell_length_b                   11.9689(7)
_cell_length_c                   12.4494(7)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.42
_cell_volume                     1606.62(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33018
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         2.138
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.461
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1277 before and 0.0738 after correction.
The Ratio of minimum to maximum transmission is 0.5137.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       plate
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0278
_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)+(0.0295P)²+3.6622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3921
_reflns_number_total             4176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01121c2.cif
_cod_data_source_block           mo_cxy2030_0m
_cod_depositor_comments
'Adding full bibliography for 1574533--1574539.cif.'
_cod_database_code               1574534
_shelx_shelxl_version_number     2019/2
_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   0.717
_shelx_estimated_absorpt_t_min   0.282
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1-C25
 1.84 with sigma of 0.02
 F1-C9
 1.34 with sigma of 0.02
 P1-C30
 2.85 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: P1(0.5) F2(0.5) F1(0.5) C19(0.5) C24(0.5) C23(0.5) H23(0.5)
 C22(0.5) H22(0.5) C21(0.5) H21(0.5) C20(0.5) H20(0.5) N1(0.5) C1(0.5) H1(0.5)
 C2(0.5) H2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) C31(0.5) C36(0.5)
 H36(0.5) C35(0.5) H35(0.5) C34(0.5) H34(0.5) C33(0.5) H33(0.5) C32(0.5)
 H32(0.5) C6(0.5) C11(0.5) C10(0.5) H10(0.5) C9(0.5) C8(0.5) H8(0.5) C7(0.5)
 C25(0.5) C30(0.5) H30(0.5) C29(0.5) H29(0.5) C28(0.5) H28(0.5) C27(0.5)
 H27(0.5) C26(0.5) H26(0.5) N3(0.5) N2(0.5) C12(0.5) C17(0.5) C16(0.5) H16(0.5)
 C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C37(0.5) H37A(0.5) H37B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C21(H21), C20(H20), C1(H1), C2(H2), C3(H3), C4(H4),
 C36(H36), C35(H35), C34(H34), C33(H33), C32(H32), C10(H10), C8(H8), C30(H30),
 C29(H29), C28(H28), C27(H27), C26(H26), C16(H16), C13(H13), C14(H14), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.15887(2) 0.250000 1.71685(2) 0.01596(6) Uani 1 2 d S T P . .
P1 P 0.34443(14) 0.19170(14) 1.71487(13) 0.0159(3) Uani 0.5 1 d D . P A -1
F2 F -0.0289(4) 0.3653(4) 2.0388(3) 0.0303(10) Uani 0.5 1 d . . P A -1
F1 F 0.3585(4) 0.1917(4) 2.1668(3) 0.0356(11) Uani 0.5 1 d D . P A -1
C19 C 0.2950(6) 0.2826(5) 1.4966(5) 0.0171(13) Uani 0.5 1 d . . P A -1
C24 C 0.3847(5) 0.2658(14) 1.6015(5) 0.015(3) Uani 0.5 1 d . . P A -1
C23 C 0.5066(6) 0.2990(6) 1.6164(6) 0.0227(13) Uani 0.5 1 d . . P A -1
H23 H 0.568159 0.283900 1.685629 0.027 Uiso 0.5 1 calc R U P A -1
C22 C 0.5395(7) 0.3545(6) 1.5306(6) 0.0240(14) Uani 0.5 1 d . . P A -1
H22 H 0.622690 0.377664 1.541652 0.029 Uiso 0.5 1 calc R U P A -1
C21 C 0.4500(7) 0.3751(6) 1.4297(6) 0.0237(14) Uani 0.5 1 d . . P A -1
H21 H 0.471450 0.413957 1.371666 0.028 Uiso 0.5 1 calc R U P A -1
C20 C 0.3298(6) 0.3398(6) 1.4124(6) 0.0210(13) Uani 0.5 1 d . . P A -1
H20 H 0.269400 0.354501 1.342355 0.025 Uiso 0.5 1 calc R U P A -1
N1 N -0.0066(5) 0.3290(5) 1.7081(4) 0.0159(10) Uani 0.5 1 d . . P A -1
C1 C -0.0856(6) 0.3681(6) 1.6107(5) 0.0208(13) Uani 0.5 1 d . . P A -1
H1 H -0.071788 0.347876 1.541585 0.025 Uiso 0.5 1 calc R U P A -1
C2 C -0.1851(6) 0.4360(6) 1.6079(6) 0.0242(14) Uani 0.5 1 d . . P A -1
H2 H -0.239114 0.462184 1.538533 0.029 Uiso 0.5 1 calc R U P A -1
C3 C -0.2041(6) 0.4650(6) 1.7097(6) 0.0252(15) Uani 0.5 1 d . . P A -1
H3 H -0.270999 0.512878 1.710020 0.030 Uiso 0.5 1 calc R U P A -1
C4 C -0.1260(8) 0.4246(8) 1.8113(8) 0.0250(18) Uani 0.5 1 d . . P A -1
H4 H -0.141622 0.440675 1.880571 0.030 Uiso 0.5 1 calc R U P A -1
C5 C -0.0233(6) 0.3592(6) 1.8082(5) 0.0183(12) Uani 0.5 1 d . . P A -1
C31 C 0.4757(7) 0.2158(7) 1.8346(7) 0.0217(16) Uani 0.5 1 d . . P A -1
C36 C 0.4994(8) 0.3230(8) 1.8787(7) 0.0251(16) Uani 0.5 1 d . . P A -1
H36 H 0.445488 0.381743 1.842668 0.030 Uiso 0.5 1 calc R U P A -1
C35 C 0.5989(10) 0.3487(11) 1.9735(9) 0.038(3) Uani 0.5 1 d . . P A -1
H35 H 0.613329 0.423401 2.000003 0.046 Uiso 0.5 1 calc R U P A -1
C34 C 0.6747(8) 0.264(5) 2.0271(7) 0.045(11) Uani 0.5 1 d . . P A -1
H34 H 0.742786 0.280350 2.091329 0.054 Uiso 0.5 1 calc R U P A -1
C33 C 0.6537(10) 0.1540(13) 1.9890(9) 0.042(3) Uani 0.5 1 d . . P A -1
H33 H 0.706400 0.095748 2.027790 0.051 Uiso 0.5 1 calc R U P A -1
C32 C 0.5553(7) 0.1302(8) 1.8942(6) 0.0246(15) Uani 0.5 1 d . U P A -1
H32 H 0.541006 0.055114 1.868789 0.029 Uiso 0.5 1 calc R U P A -1
C6 C 0.0755(6) 0.3175(6) 1.9052(6) 0.0202(13) Uani 0.5 1 d . . P A -1
C11 C 0.0728(6) 0.3216(6) 2.0165(6) 0.0237(14) Uani 0.5 1 d . . P A -1
C10 C 0.1651(6) 0.2820(6) 2.1064(5) 0.0237(16) Uani 0.5 1 d . . P A -1
H10 H 0.161105 0.287150 2.181361 0.028 Uiso 0.5 1 calc R U P A -1
C9 C 0.2647(6) 0.234(2) 2.0809(5) 0.024(4) Uani 0.5 1 d D . P A -1
C8 C 0.2746(6) 0.2271(6) 1.9736(5) 0.022(2) Uani 0.5 1 d . . P A -1
H8 H 0.346120 0.194076 1.961705 0.027 Uiso 0.5 1 calc R U P A -1
C7 C 0.1805(5) 0.2682(11) 1.8821(5) 0.018(3) Uani 0.5 1 d . . P A -1
C25 C 0.3513(6) 0.0450(5) 1.6850(5) 0.0172(12) Uani 0.5 1 d D . P A -1
C30 C 0.2603(7) -0.0270(6) 1.7029(6) 0.0238(14) Uani 0.5 1 d D . P A -1
H30 H 0.193798 0.002458 1.726111 0.029 Uiso 0.5 1 calc R U P A -1
C29 C 0.2680(7) -0.1406(6) 1.6865(6) 0.0244(14) Uani 0.5 1 d . . P A -1
H29 H 0.206264 -0.189176 1.697806 0.029 Uiso 0.5 1 calc R U P A -1
C28 C 0.3655(7) -0.1839(6) 1.6538(6) 0.0277(15) Uani 0.5 1 d . . P A -1
H28 H 0.371833 -0.262344 1.645465 0.033 Uiso 0.5 1 calc R U P A -1
C27 C 0.4547(6) -0.1134(6) 1.6328(6) 0.0267(15) Uani 0.5 1 d . . P A -1
H27 H 0.520298 -0.143362 1.608567 0.032 Uiso 0.5 1 calc R U P A -1
C26 C 0.4465(6) 0.0004(6) 1.6478(6) 0.0212(13) Uani 0.5 1 d . . P A -1
H26 H 0.506250 0.048847 1.632604 0.025 Uiso 0.5 1 calc R U P A -1
N3 N 0.1074(5) 0.2097(5) 1.3618(4) 0.0186(11) Uani 0.5 1 d . . P A -1
N2 N 0.1107(5) 0.2111(5) 1.5463(4) 0.0178(11) Uani 0.5 1 d . . P A -1
C12 C 0.0049(6) 0.1559(6) 1.4845(5) 0.0191(13) Uani 0.5 1 d . . P A -1
C17 C 0.0030(6) 0.1567(6) 1.3711(5) 0.0187(12) Uani 0.5 1 d . . P A -1
C16 C -0.0939(6) 0.1048(6) 1.2879(5) 0.0205(13) Uani 0.5 1 d . . P A -1
H16 H -0.097187 0.106250 1.210780 0.025 Uiso 0.5 1 calc R U P A -1
C13 C -0.0884(6) 0.1017(6) 1.5183(6) 0.0221(13) Uani 0.5 1 d . . P A -1
H13 H -0.087485 0.101088 1.594819 0.026 Uiso 0.5 1 calc R U P A -1
C14 C -0.1816(6) 0.0492(6) 1.4357(6) 0.0210(13) Uani 0.5 1 d . . P A -1
H14 H -0.245239 0.010620 1.455961 0.025 Uiso 0.5 1 calc R U P A -1
C15 C -0.1835(7) 0.0521(7) 1.3232(6) 0.0251(14) Uani 0.5 1 d . . P A -1
H15 H -0.249683 0.016019 1.268745 0.030 Uiso 0.5 1 calc R U P A -1
C38 C -0.0611(7) 0.4724(7) 1.9687(7) 0.0326(17) Uani 0.5 1 d . . P B 2
H38A H -0.129515 0.516259 1.982226 0.039 Uiso 0.5 1 calc R U P B 2
H38B H -0.063168 0.396963 2.000773 0.039 Uiso 0.5 1 calc R U P B 2
C39 C -0.2056(10) 0.4071(9) 1.7861(8) 0.044(2) Uani 0.5 1 d . . P B 2
H39A H -0.220076 0.406791 1.704481 0.066 Uiso 0.5 1 calc R U P B 2
H39B H -0.272036 0.448776 1.803856 0.066 Uiso 0.5 1 calc R U P B 2
H39C H -0.204465 0.330098 1.813136 0.066 Uiso 0.5 1 calc R U P B 2
C37 C -0.0848(9) 0.4610(9) 1.8419(8) 0.034(2) Uani 0.5 1 d . . P B 2
H37A H -0.083282 0.536063 1.808887 0.040 Uiso 0.5 1 calc R U P B 2
H37B H -0.017516 0.416162 1.827416 0.040 Uiso 0.5 1 calc R U P B 2
C18 C 0.1691(5) 0.250000 1.4684(4) 0.0258(11) Uani 1 2 d S T P . .
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'
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'
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 P1 170.46(16) . . ?
N1 Pt1 N2 95.3(2) . . ?
C7 Pt1 P1 102.7(2) . . ?
C7 Pt1 N1 80.6(3) . . ?
C7 Pt1 N2 169.6(3) . . ?
N2 Pt1 P1 83.01(14) . . ?
C24 P1 Pt1 108.0(3) . . ?
C31 P1 Pt1 119.5(2) . . ?
C31 P1 C24 103.2(4) . . ?
C31 P1 C25 104.7(3) . . ?
C25 P1 Pt1 114.1(2) . . ?
C25 P1 C24 106.0(5) . . ?
C24 C19 C18 125.7(6) . . ?
C20 C19 C24 118.5(7) . . ?
C20 C19 C18 115.7(6) . . ?
C19 C24 P1 120.5(6) . . ?
C23 C24 P1 119.9(5) . . ?
C23 C24 C19 119.5(7) . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.4(6) . . ?
C21 C22 H22 120.3 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(7) . . ?
C21 C20 H20 119.5 . . ?
C1 N1 Pt1 123.2(4) . . ?
C1 N1 C5 119.5(6) . . ?
C5 N1 Pt1 116.2(4) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(6) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(6) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(7) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.1(7) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 120.7(7) . . ?
N1 C5 C6 112.6(5) . . ?
C4 C5 C6 126.7(6) . . ?
C36 C31 P1 119.5(5) . . ?
C36 C31 C32 116.3(7) . . ?
C32 C31 P1 124.0(6) . . ?
C31 C36 H36 118.4 . . ?
C31 C36 C35 123.2(9) . . ?
C35 C36 H36 118.4 . . ?
C36 C35 H35 120.7 . . ?
C34 C35 C36 119(2) . . ?
C34 C35 H35 120.7 . . ?
C35 C34 H34 119.5 . . ?
C35 C34 C33 121.1(14) . . ?
C33 C34 H34 119.5 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.6(13) . . ?
C32 C33 H33 120.2 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(10) . . ?
C33 C32 H32 119.4 . . ?
C11 C6 C5 124.6(6) . . ?
C11 C6 C7 118.7(6) . . ?
C7 C6 C5 116.7(5) . . ?
F2 C11 C6 119.0(6) . . ?
F2 C11 C10 116.7(6) . . ?
C10 C11 C6 124.3(6) . . ?
C11 C10 H10 122.2 . . ?
C11 C10 C9 115.5(6) . . ?
C9 C10 H10 122.2 . . ?
F1 C9 C10 118.2(5) . . ?
F1 C9 C8 118.1(9) . . ?
C8 C9 C10 123.8(8) . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.5(7) . . ?
C7 C8 H8 119.7 . . ?
C6 C7 Pt1 113.4(5) . . ?
C8 C7 Pt1 128.9(6) . . ?
C8 C7 C6 117.2(5) . . ?
C30 C25 P1 119.0(5) . . ?
C26 C25 P1 121.7(5) . . ?
C26 C25 C30 119.2(6) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.9(7) . . ?
C29 C30 H30 120.1 . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.2(7) . . ?
C28 C29 H29 119.9 . . ?
C29 C28 H28 119.6 . . ?
C29 C28 C27 120.7(7) . . ?
C27 C28 H28 119.6 . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.3(6) . . ?
C26 C27 H27 120.4 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26 119.7 . . ?
C17 N3 C18 106.1(5) . . ?
C12 N2 Pt1 126.4(4) . . ?
C12 N2 C18 106.3(5) . . ?
C18 N2 Pt1 126.6(4) . . ?
N2 C12 C17 107.9(5) . . ?
N2 C12 C13 131.0(6) . . ?
C13 C12 C17 121.1(6) . . ?
N3 C17 C12 109.4(6) . . ?
N3 C17 C16 129.8(6) . . ?
C12 C17 C16 120.8(6) . . ?
C17 C16 H16 121.5 . . ?
C15 C16 C17 117.0(6) . . ?
C15 C16 H16 121.5 . . ?
C12 C13 H13 121.3 . . ?
C14 C13 C12 117.4(6) . . ?
C14 C13 H13 121.3 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(6) . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 122.8(7) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C38 C38 H38A 108.5 3_569 . ?
C38 C38 H38B 108.5 3_569 . ?
C38 C38 C37 114.9(9) 3_569 . ?
H38A C38 H38B 107.5 . . ?
C37 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C39 C37 C38 112.1(8) . . ?
C39 C37 H37A 109.2 . . ?
C39 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N3 C18 C19 120.9(5) . . ?
N3 C18 N2 109.9(4) . . ?
N2 C18 C19 124.3(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2164(16) . ?
Pt1 N1 2.068(5) . ?
Pt1 C7 2.010(6) . ?
Pt1 N2 2.081(5) . ?
P1 C24 1.835(9) . ?
P1 C31 1.785(8) . ?
P1 C25 1.801(7) . ?
F2 C11 1.364(7) . ?
F1 C9 1.359(10) . ?
C19 C24 1.408(9) . ?
C19 C20 1.403(8) . ?
C19 C18 1.414(8) . ?
C24 C23 1.391(10) . ?
C23 H23 0.9500 . ?
C23 C22 1.399(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.379(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.376(10) . ?
C20 H20 0.9500 . ?
N1 C1 1.357(8) . ?
N1 C5 1.364(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(10) . ?
C5 C6 1.465(9) . ?
C31 C36 1.390(13) . ?
C31 C32 1.418(11) . ?
C36 H36 0.9500 . ?
C36 C35 1.400(13) . ?
C35 H35 0.9500 . ?
C35 C34 1.36(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.40(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.388(12) . ?
C32 H32 0.9500 . ?
C6 C11 1.396(9) . ?
C6 C7 1.428(10) . ?
C11 C10 1.367(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.381(13) . ?
C9 C8 1.376(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.395(9) . ?
C25 C30 1.410(10) . ?
C25 C26 1.398(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.381(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.384(10) . ?
C28 H28 0.9500 . ?
C28 C27 1.398(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.381(10) . ?
C26 H26 0.9500 . ?
N3 C17 1.375(8) . ?
N3 C18 1.388(7) . ?
N2 C12 1.382(8) . ?
N2 C18 1.405(6) . ?
C12 C17 1.406(9) . ?
C12 C13 1.404(9) . ?
C17 C16 1.408(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.371(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(9) . ?
C15 H15 0.9500 . ?
C38 C38 1.519(16) 3_569 ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.527(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C37 1.481(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
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 C24 C19 -41.7(11) . . . . ?
Pt1 P1 C24 C23 142.7(9) . . . . ?
Pt1 P1 C31 C36 -51.9(7) . . . . ?
Pt1 P1 C31 C32 123.7(5) . . . . ?
Pt1 P1 C25 C30 -21.2(6) . . . . ?
Pt1 P1 C25 C26 160.8(5) . . . . ?
Pt1 N1 C1 C2 -169.3(5) . . . . ?
Pt1 N1 C5 C4 172.7(6) . . . . ?
Pt1 N1 C5 C6 -6.6(7) . . . . ?
Pt1 N2 C12 C17 174.3(4) . . . . ?
Pt1 N2 C12 C13 -8.0(10) . . . . ?
Pt1 N2 C18 C19 27.3(6) . . . . ?
Pt1 N2 C18 N3 -177.4(4) . . . . ?
P1 C24 C23 C22 179.3(7) . . . . ?
P1 C31 C36 C35 178.7(7) . . . . ?
P1 C31 C32 C33 -177.9(7) . . . . ?
P1 C25 C30 C29 -176.3(5) . . . . ?
P1 C25 C26 C27 175.5(6) . . . . ?
F2 C11 C10 C9 177.5(12) . . . . ?
F1 C9 C8 C7 179.3(12) . . . . ?
C19 C24 C23 C22 3.6(16) . . . . ?
C24 P1 C31 C36 67.9(8) . . . . ?
C24 P1 C31 C32 -116.5(7) . . . . ?
C24 P1 C25 C30 -139.9(5) . . . . ?
C24 P1 C25 C26 42.0(6) . . . . ?
C24 C19 C20 C21 2.6(11) . . . . ?
C24 C19 C18 N3 -142.7(9) . . . . ?
C24 C19 C18 N2 10.1(10) . . . . ?
C24 C23 C22 C21 -0.7(12) . . . . ?
C23 C22 C21 C20 -1.2(11) . . . . ?
C22 C21 C20 C19 0.2(10) . . . . ?
C20 C19 C24 P1 179.9(7) . . . . ?
C20 C19 C24 C23 -4.5(15) . . . . ?
C20 C19 C18 N3 39.6(7) . . . . ?
C20 C19 C18 N2 -167.6(5) . . . . ?
N1 C1 C2 C3 0.1(11) . . . . ?
N1 C5 C6 C11 -170.1(7) . . . . ?
N1 C5 C6 C7 9.1(10) . . . . ?
C1 N1 C5 C4 4.1(10) . . . . ?
C1 N1 C5 C6 -175.3(6) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
C2 C3 C4 C5 3.7(13) . . . . ?
C3 C4 C5 N1 -5.1(12) . . . . ?
C3 C4 C5 C6 174.1(7) . . . . ?
C4 C5 C6 C11 10.6(12) . . . . ?
C4 C5 C6 C7 -170.2(9) . . . . ?
C5 N1 C1 C2 -1.5(10) . . . . ?
C5 C6 C11 F2 1.3(11) . . . . ?
C5 C6 C11 C10 179.7(7) . . . . ?
C5 C6 C7 Pt1 -7.2(10) . . . . ?
C5 C6 C7 C8 -179.4(7) . . . . ?
C31 P1 C24 C19 -169.2(9) . . . . ?
C31 P1 C24 C23 15.2(11) . . . . ?
C31 P1 C25 C30 111.3(6) . . . . ?
C31 P1 C25 C26 -66.7(6) . . . . ?
C31 C36 C35 C34 -1.7(14) . . . . ?
C36 C31 C32 C33 -2.2(11) . . . . ?
C36 C35 C34 C33 -0.3(17) . . . . ?
C35 C34 C33 C32 0.9(18) . . . . ?
C34 C33 C32 C31 0.4(15) . . . . ?
C32 C31 C36 C35 2.8(12) . . . . ?
C6 C11 C10 C9 -1.0(15) . . . . ?
C11 C6 C7 Pt1 172.0(6) . . . . ?
C11 C6 C7 C8 -0.1(13) . . . . ?
C11 C10 C9 F1 -179.0(12) . . . . ?
C11 C10 C9 C8 1(2) . . . . ?
C10 C9 C8 C7 -1(2) . . . . ?
C9 C8 C7 Pt1 -170.4(12) . . . . ?
C9 C8 C7 C6 0.3(17) . . . . ?
C7 C6 C11 F2 -177.9(8) . . . . ?
C7 C6 C11 C10 0.5(12) . . . . ?
C25 P1 C24 C19 81.0(10) . . . . ?
C25 P1 C24 C23 -94.6(10) . . . . ?
C25 P1 C31 C36 178.7(6) . . . . ?
C25 P1 C31 C32 -5.7(7) . . . . ?
C25 C30 C29 C28 0.7(11) . . . . ?
C30 C25 C26 C27 -2.5(10) . . . . ?
C30 C29 C28 C27 -2.3(11) . . . . ?
C29 C28 C27 C26 1.6(11) . . . . ?
C28 C27 C26 C25 0.9(11) . . . . ?
C26 C25 C30 C29 1.8(10) . . . . ?
N3 C17 C16 C15 176.1(7) . . . . ?
N2 C12 C17 N3 1.1(7) . . . . ?
N2 C12 C17 C16 179.2(6) . . . . ?
N2 C12 C13 C14 -177.3(7) . . . . ?
C12 N2 C18 C19 -161.4(4) . . . . ?
C12 N2 C18 N3 -6.1(6) . . . . ?
C12 C17 C16 C15 -1.5(10) . . . . ?
C12 C13 C14 C15 -1.1(10) . . . . ?
C17 N3 C18 C19 163.0(4) . . . . ?
C17 N3 C18 N2 6.7(6) . . . . ?
C17 C12 C13 C14 0.1(10) . . . . ?
C17 C16 C15 C14 0.4(11) . . . . ?
C13 C12 C17 N3 -176.8(6) . . . . ?
C13 C12 C17 C16 1.3(10) . . . . ?
C13 C14 C15 C16 0.9(11) . . . . ?
C38 C38 C37 C39 -179.7(10) 3_569 . . . ?
C18 C19 C24 P1 2.3(14) . . . . ?
C18 C19 C24 C23 177.9(8) . . . . ?
C18 C19 C20 C21 -179.5(6) . . . . ?
C18 N3 C17 C12 -4.8(7) . . . . ?
C18 N3 C17 C16 177.4(6) . . . . ?
C18 N2 C12 C17 3.0(7) . . . . ?
C18 N2 C12 C13 -179.4(6) . . . . ?
