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#$Date: 2024-07-05 20:00:04 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715962.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_7715962
loop_
_publ_author_name
'Li, Zhuoheng'
'Ekanayake, Akalanka B.'
'Bartman, Anna E.'
'Doorn, Jonathan A.'
'Tivanski, Alexei V.'
'Pigge, F. Christopher'
_publ_section_title
;
 Detection and disaggregation of amyloid fibrils by luminescent
 amphiphilic platinum(II) complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9001
_journal_page_last               9010
_journal_paper_doi               10.1039/d4dt00882k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C25 H24 N2 O5 Pt, C H4 O'
_chemical_formula_sum            'C26 H28 N2 O6 Pt'
_chemical_formula_weight         659.59
_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             2023-08-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-29 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.978(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5142(6)
_cell_length_b                   12.2748(6)
_cell_length_c                   17.2202(10)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      35.444
_cell_measurement_theta_min      2.383
_cell_volume                     2415.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Duo with Photon 3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            99722
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.367
_diffrn_reflns_theta_min         2.383
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.853
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.7233.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.118
_refine_diff_density_max         2.168
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.00035(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         11747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0185P)²+5.3776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9274
_reflns_number_total             11747
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00882k2.cif
_cod_data_source_block           fcp23_12
_cod_depositor_comments
'Adding full bibliography for 7715960--7715962.cif.'
_cod_database_code               7715962
_shelx_shelxl_version_number     2019/1
_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   0.545
_shelx_estimated_absorpt_t_min   0.336
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C4(H4), C8(H8), C10(H10), C11(H11), C14(H14),
  C17(H17), C18(H18), C22(H22)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C)
2.c Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_olex2_exptl_crystal_mounting_method 'MiTeGen 100 micron MicroLoop'
_olex2_submission_special_instructions 'No special instructions were received'
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 0.48483(2) 0.59935(2) 0.61576(2) 0.01600(3) Uani 1 1 d . . . . .
O1 O 0.1417(2) 0.53090(19) 0.78923(15) 0.0305(5) Uani 1 1 d . . . . .
O2 O -0.17430(19) 0.82356(18) 0.94713(14) 0.0267(5) Uani 1 1 d . . . . .
O3 O -0.2503(2) 0.6486(2) 1.00499(14) 0.0287(5) Uani 1 1 d . . . . .
O4 O 0.65378(17) 0.54617(18) 0.60500(13) 0.0222(4) Uani 1 1 d . . . . .
O5 O 0.48954(16) 0.53251(17) 0.72218(12) 0.0203(4) Uani 1 1 d . . . . .
N1 N 0.4666(2) 0.6689(2) 0.51054(14) 0.0187(4) Uani 1 1 d . . . . .
N2 N 0.06722(19) 0.68322(19) 0.72714(14) 0.0181(4) Uani 1 1 d . . . . .
H2 H 0.014255 0.734839 0.727535 0.022 Uiso 1 1 calc R U . . .
C1 C 0.5514(2) 0.6708(3) 0.46364(18) 0.0230(5) Uani 1 1 d . . . . .
H1 H 0.624317 0.636917 0.480600 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5354(3) 0.7208(3) 0.39113(19) 0.0287(6) Uani 1 1 d . . . . .
H2A H 0.596927 0.722194 0.359076 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4291(3) 0.7687(3) 0.36583(19) 0.0282(6) Uani 1 1 d . . . . .
H3 H 0.416311 0.802907 0.316025 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3410(3) 0.7662(2) 0.41437(18) 0.0235(5) Uani 1 1 d . . . . .
H4 H 0.267397 0.799046 0.397847 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3605(2) 0.7159(2) 0.48682(16) 0.0182(5) Uani 1 1 d . . . . .
C6 C 0.2785(2) 0.7065(2) 0.54540(16) 0.0177(5) Uani 1 1 d . . . . .
C7 C 0.3244(2) 0.6553(2) 0.61571(16) 0.0163(4) Uani 1 1 d . . . . .
C8 C 0.2546(2) 0.6466(2) 0.67607(16) 0.0177(5) Uani 1 1 d . . . . .
H8 H 0.284853 0.613202 0.724078 0.021 Uiso 1 1 calc R U . . .
C9 C 0.1396(2) 0.6871(2) 0.66606(16) 0.0169(5) Uani 1 1 d . . . . .
C10 C 0.0936(2) 0.7348(2) 0.59537(17) 0.0201(5) Uani 1 1 d . . . . .
H10 H 0.015081 0.760161 0.588345 0.024 Uiso 1 1 calc R U . . .
C11 C 0.1638(2) 0.7452(2) 0.53499(18) 0.0199(5) Uani 1 1 d . . . . .
H11 H 0.133379 0.778496 0.486989 0.024 Uiso 1 1 calc R U . . .
C12 C 0.0717(2) 0.6083(2) 0.78448(17) 0.0193(5) Uani 1 1 d . . . . .
C13 C -0.0129(2) 0.6202(2) 0.84303(17) 0.0194(5) Uani 1 1 d . . . . .
C14 C -0.0536(2) 0.7221(2) 0.86506(16) 0.0188(5) Uani 1 1 d . . . . .
H14 H -0.027691 0.786568 0.842019 0.023 Uiso 1 1 calc R U . . .
C15 C -0.1315(2) 0.7290(2) 0.92024(17) 0.0200(5) Uani 1 1 d . . . . .
C16 C -0.1717(2) 0.6325(3) 0.95343(17) 0.0215(5) Uani 1 1 d . . . . .
C17 C -0.1297(3) 0.5327(3) 0.93214(19) 0.0254(6) Uani 1 1 d . . . . .
H17 H -0.155621 0.467843 0.954707 0.030 Uiso 1 1 calc R U . . .
C18 C -0.0499(3) 0.5268(3) 0.87798(18) 0.0240(6) Uani 1 1 d . . . . .
H18 H -0.020270 0.457901 0.864721 0.029 Uiso 1 1 calc R U . . .
C19 C -0.1317(3) 0.9231(3) 0.9194(2) 0.0335(8) Uani 1 1 d . . . . .
H19A H -0.147865 0.925657 0.862231 0.050 Uiso 1 1 calc R U . . .
H19B H -0.047094 0.928027 0.934921 0.050 Uiso 1 1 calc R U . . .
H19C H -0.170704 0.984405 0.941944 0.050 Uiso 1 1 calc R U . . .
C20 C -0.2966(3) 0.5523(3) 1.0373(2) 0.0379(8) Uani 1 1 d . . . . .
H20A H -0.326650 0.502922 0.994843 0.057 Uiso 1 1 calc R U . . .
H20B H -0.360219 0.572526 1.067473 0.057 Uiso 1 1 calc R U . . .
H20C H -0.234518 0.515695 1.071715 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7188(2) 0.4982(2) 0.65916(18) 0.0214(5) Uani 1 1 d . . . . .
C22 C 0.6868(2) 0.4659(2) 0.73133(18) 0.0222(5) Uani 1 1 d . . . . .
H22 H 0.744705 0.429208 0.765730 0.027 Uiso 1 1 calc R U . . .
C23 C 0.5783(2) 0.4822(2) 0.75820(17) 0.0203(5) Uani 1 1 d . . . . .
C24 C 0.8417(3) 0.4761(3) 0.6410(2) 0.0292(7) Uani 1 1 d . . . . .
H24A H 0.839164 0.425014 0.597054 0.044 Uiso 1 1 calc R U . . .
H24B H 0.887939 0.444460 0.687019 0.044 Uiso 1 1 calc R U . . .
H24C H 0.877850 0.544534 0.627012 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5575(3) 0.4352(3) 0.83575(19) 0.0290(6) Uani 1 1 d . . . . .
H25A H 0.521831 0.490709 0.866279 0.043 Uiso 1 1 calc R U . . .
H25B H 0.632131 0.411877 0.864281 0.043 Uiso 1 1 calc R U . . .
H25C H 0.504794 0.372502 0.827355 0.043 Uiso 1 1 calc R U . . .
O6 O 0.13381(18) 0.31532(18) 0.80553(15) 0.0282(5) Uani 1 1 d . . . . .
H6 H 0.133833 0.383751 0.806044 0.042 Uiso 1 1 calc R U . . .
C26 C 0.2485(3) 0.2767(3) 0.7963(2) 0.0357(8) Uani 1 1 d . . . . .
H26A H 0.242396 0.210115 0.764713 0.054 Uiso 1 1 calc R U . . .
H26B H 0.291217 0.261064 0.847848 0.054 Uiso 1 1 calc R U . . .
H26C H 0.290458 0.332552 0.770071 0.054 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 Pt1 O4 91.79(8) . . ?
N1 Pt1 O4 92.85(9) . . ?
N1 Pt1 O5 175.35(8) . . ?
C7 Pt1 O4 174.52(10) . . ?
C7 Pt1 O5 93.69(10) . . ?
C7 Pt1 N1 81.67(10) . . ?
C15 O2 C19 117.7(2) . . ?
C16 O3 C20 116.3(3) . . ?
C21 O4 Pt1 123.70(19) . . ?
C23 O5 Pt1 124.72(18) . . ?
C1 N1 Pt1 123.5(2) . . ?
C1 N1 C5 120.2(3) . . ?
C5 N1 Pt1 116.34(18) . . ?
C9 N2 H2 116.8 . . ?
C12 N2 H2 116.8 . . ?
C12 N2 C9 126.3(2) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(3) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 119.9(3) . . ?
N1 C5 C6 112.8(2) . . ?
C4 C5 C6 127.3(3) . . ?
C7 C6 C5 114.8(2) . . ?
C11 C6 C5 124.3(3) . . ?
C11 C6 C7 120.9(3) . . ?
C6 C7 Pt1 114.19(19) . . ?
C8 C7 Pt1 126.8(2) . . ?
C8 C7 C6 119.0(2) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 N2 121.8(2) . . ?
C10 C9 N2 117.7(2) . . ?
C10 C9 C8 120.5(2) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C10 119.8(3) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
O1 C12 N2 122.6(3) . . ?
O1 C12 C13 120.1(3) . . ?
N2 C12 C13 117.3(2) . . ?
C14 C13 C12 122.5(3) . . ?
C18 C13 C12 118.2(3) . . ?
C18 C13 C14 119.3(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
O2 C15 C14 125.2(3) . . ?
O2 C15 C16 115.2(2) . . ?
C14 C15 C16 119.7(3) . . ?
O3 C16 C15 114.8(3) . . ?
O3 C16 C17 125.8(3) . . ?
C17 C16 C15 119.4(3) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.8(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C22 126.2(2) . . ?
O4 C21 C24 114.5(3) . . ?
C22 C21 C24 119.3(3) . . ?
C21 C22 H22 116.7 . . ?
C21 C22 C23 126.7(3) . . ?
C23 C22 H22 116.7 . . ?
O5 C23 C22 126.7(3) . . ?
O5 C23 C25 114.2(2) . . ?
C22 C23 C25 119.1(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O6 H6 109.5 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 O4 2.0815(19) . ?
Pt1 O5 2.003(2) . ?
Pt1 N1 1.991(2) . ?
Pt1 C7 1.970(3) . ?
O1 C12 1.242(3) . ?
O2 C15 1.363(3) . ?
O2 C19 1.421(4) . ?
O3 C16 1.356(4) . ?
O3 C20 1.436(4) . ?
O4 C21 1.268(4) . ?
O5 C23 1.287(3) . ?
N1 C1 1.341(4) . ?
N1 C5 1.368(4) . ?
N2 H2 0.8800 . ?
N2 C9 1.420(3) . ?
N2 C12 1.346(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 C6 1.467(4) . ?
C6 C7 1.409(4) . ?
C6 C11 1.395(4) . ?
C7 C8 1.393(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.405(4) . ?
C9 C10 1.396(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.492(4) . ?
C13 C14 1.403(4) . ?
C13 C18 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 C16 1.417(4) . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.396(4) . ?
C21 C24 1.511(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(4) . ?
C23 C25 1.500(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O6 H6 0.8400 . ?
O6 C26 1.430(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 O4 C21 C22 5.0(4) . . . . ?
Pt1 O4 C21 C24 -174.7(2) . . . . ?
Pt1 O5 C23 C22 1.0(4) . . . . ?
Pt1 O5 C23 C25 -177.4(2) . . . . ?
Pt1 N1 C1 C2 -179.5(2) . . . . ?
Pt1 N1 C5 C4 179.9(2) . . . . ?
Pt1 N1 C5 C6 0.5(3) . . . . ?
Pt1 C7 C8 C9 -177.4(2) . . . . ?
O1 C12 C13 C14 149.6(3) . . . . ?
O1 C12 C13 C18 -28.8(4) . . . . ?
O2 C15 C16 O3 2.3(4) . . . . ?
O2 C15 C16 C17 -177.5(3) . . . . ?
O3 C16 C17 C18 179.4(3) . . . . ?
O4 C21 C22 C23 -1.3(5) . . . . ?
N1 C1 C2 C3 -0.9(5) . . . . ?
N1 C5 C6 C7 2.2(3) . . . . ?
N1 C5 C6 C11 -178.4(3) . . . . ?
N2 C9 C10 C11 176.9(2) . . . . ?
N2 C12 C13 C14 -31.2(4) . . . . ?
N2 C12 C13 C18 150.4(3) . . . . ?
C1 N1 C5 C4 -0.5(4) . . . . ?
C1 N1 C5 C6 -179.8(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 N1 0.2(4) . . . . ?
C3 C4 C5 C6 179.4(3) . . . . ?
C4 C5 C6 C7 -177.0(3) . . . . ?
C4 C5 C6 C11 2.4(5) . . . . ?
C5 N1 C1 C2 0.9(4) . . . . ?
C5 C6 C7 Pt1 -4.0(3) . . . . ?
C5 C6 C7 C8 177.5(2) . . . . ?
C5 C6 C11 C10 -178.3(3) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C7 C6 C11 C10 1.1(4) . . . . ?
C7 C8 C9 N2 -177.7(2) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C8 C9 C10 C11 -1.8(4) . . . . ?
C9 N2 C12 O1 -1.0(5) . . . . ?
C9 N2 C12 C13 179.8(2) . . . . ?
C9 C10 C11 C6 0.8(4) . . . . ?
C11 C6 C7 Pt1 176.6(2) . . . . ?
C11 C6 C7 C8 -2.0(4) . . . . ?
C12 N2 C9 C8 -29.6(4) . . . . ?
C12 N2 C9 C10 151.7(3) . . . . ?
C12 C13 C14 C15 -179.4(3) . . . . ?
C12 C13 C18 C17 -179.2(3) . . . . ?
C13 C14 C15 O2 178.4(3) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C13 C18 C17 2.4(5) . . . . ?
C14 C15 C16 O3 -178.1(3) . . . . ?
C14 C15 C16 C17 2.1(4) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C13 -1.4(5) . . . . ?
C18 C13 C14 C15 -1.1(4) . . . . ?
C19 O2 C15 C14 -3.2(5) . . . . ?
C19 O2 C15 C16 176.3(3) . . . . ?
C20 O3 C16 C15 177.5(3) . . . . ?
C20 O3 C16 C17 -2.7(5) . . . . ?
C21 C22 C23 O5 -2.2(5) . . . . ?
C21 C22 C23 C25 176.1(3) . . . . ?
C24 C21 C22 C23 178.4(3) . . . . ?
