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#$Date: 2025-07-06 19:29:47 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/81/7718170.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_7718170
loop_
_publ_author_name
'Kroos, Simon'
'Hebenbrock, Marian'
'Hepp, Alexander'
'Layh, Marcus'
'Lüke, Joschua'
'Tonkul, Ali R.'
'Strassert, Cristian A.'
'Müller, Jens'
_publ_section_title
;
 Water-soluble luminescent platinum(II) complexes for guanine quadruplex
 binding.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5367
_journal_page_last               5390
_journal_paper_doi               10.1039/d4dt03067b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C20.5 H24.5 Cl N4.5 O3.5 Pt'
_chemical_formula_weight         620.48
_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
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-10-21 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                97.8090(10)
_cell_angle_beta                 90.5600(10)
_cell_angle_gamma                102.7190(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2014(3)
_cell_length_b                   9.7423(3)
_cell_length_c                   11.8668(4)
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.001
_cell_measurement_theta_min      2.576
_cell_volume                     1027.18(6)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX3 2019/0'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Bruker Venture D8 mit Photon III CMOS Detektor'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16638
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.008
_diffrn_reflns_theta_min         2.165
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    6.996
_exptl_absorpt_correction_T_max  0.4931
_exptl_absorpt_correction_T_min  0.3759
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_description       fragment
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.457
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0021(3)
_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   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5894
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0146
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0084P)²+1.2348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5857
_reflns_number_total             5894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03067b2.cif
_cod_data_source_block           sad_P-1_9_a
_cod_depositor_comments
'Adding full bibliography for 7718168--7718171.cif.'
_cod_original_formula_sum        'C20.50 H24.50 Cl N4.50 O3.50 Pt'
_cod_database_code               7718170
_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.
;
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
Pt01 Pt 0.60328(2) 0.67487(2) 0.58677(2) 0.01073(3) Uani 1 1 d . . . . .
Cl01 Cl 0.80483(5) 0.61442(5) 0.66786(4) 0.01709(8) Uani 1 1 d . . . . .
O1 O 1.2016(2) 0.9676(2) 0.16879(18) 0.0421(5) Uani 1 1 d . . . . .
H1 H 1.273383 1.018364 0.210126 0.063 Uiso 1 1 calc R U . . .
O2 O 0.33699(16) 0.31803(16) 0.88546(13) 0.0207(3) Uani 1 1 d . . . . .
O3A O 0.5311(6) 0.0653(8) 1.1492(7) 0.0177(15) Uani 0.39(2) 1 d D U P A 1
H3A H 0.517323 0.094942 1.217181 0.027 Uiso 0.39(2) 1 calc R U P A 1
O3B O 0.5038(7) 0.1096(8) 1.1842(6) 0.0311(17) Uani 0.61(2) 1 d D U P A 2
H3B H 0.429164 0.044317 1.161535 0.047 Uiso 0.61(2) 1 calc R U P A 2
N1 N 0.82316(18) 0.95037(17) 0.36321(13) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.84174(18) 0.86920(17) 0.44261(13) 0.0152(3) Uani 1 1 d . . . . .
N3 N 0.70686(17) 0.81284(16) 0.47247(13) 0.0136(3) Uani 1 1 d . . . . .
N4 N 0.42864(17) 0.72229(16) 0.51781(13) 0.0123(3) Uani 1 1 d . . . . .
C1 C 0.6028(2) 0.85792(19) 0.41232(15) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.6782(2) 0.94728(19) 0.34153(15) 0.0154(3) Uani 1 1 d . . . . .
H2 H 0.637542 0.995826 0.289221 0.018 Uiso 1 1 calc R U . . .
C3 C 0.4466(2) 0.80689(19) 0.43540(15) 0.0139(3) Uani 1 1 d . . . . .
C4 C 0.3239(2) 0.8367(2) 0.38276(17) 0.0179(3) Uani 1 1 d . . . . .
H4 H 0.335700 0.895848 0.324570 0.021 Uiso 1 1 calc R U . . .
C5 C 0.1826(2) 0.7769(2) 0.41822(17) 0.0188(3) Uani 1 1 d . . . . .
H5 H 0.096734 0.795112 0.383375 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1661(2) 0.6914(2) 0.50355(16) 0.0160(3) Uani 1 1 d . . . . .
H6 H 0.069539 0.652016 0.527587 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2916(2) 0.66341(18) 0.55376(15) 0.0129(3) Uani 1 1 d . . . . .
C8 C 0.9548(2) 1.0306(2) 0.31352(16) 0.0184(3) Uani 1 1 d . . . . .
H8A H 1.045144 1.006728 0.344276 0.022 Uiso 1 1 calc R U . . .
H8B H 0.962189 1.133466 0.336715 0.022 Uiso 1 1 calc R U . . .
C9 C 0.9507(3) 1.0003(3) 0.18587(19) 0.0291(5) Uani 1 1 d . . . . .
H9A H 0.879308 1.048634 0.153688 0.035 Uiso 1 1 calc R U . . .
H9B H 0.916117 0.896761 0.161356 0.035 Uiso 1 1 calc R U . . .
C10 C 1.1050(2) 1.0519(2) 0.14095(18) 0.0241(4) Uani 1 1 d . . . . .
H10A H 1.097084 1.047666 0.057233 0.029 Uiso 1 1 calc R U . . .
H10B H 1.145718 1.152017 0.174359 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3013(2) 0.57325(19) 0.63997(15) 0.0133(3) Uani 1 1 d . . . . .
C12 C 0.1757(2) 0.4992(2) 0.68920(16) 0.0164(3) Uani 1 1 d . . . . .
H12 H 0.078929 0.507531 0.667030 0.020 Uiso 1 1 calc R U . . .
C13 C 0.1927(2) 0.4139(2) 0.76998(16) 0.0175(3) Uani 1 1 d . . . . .
H13 H 0.107629 0.362886 0.803135 0.021 Uiso 1 1 calc R U . . .
C14 C 0.3355(2) 0.4029(2) 0.80287(16) 0.0156(3) Uani 1 1 d . . . . .
C15 C 0.4622(2) 0.47484(19) 0.75426(15) 0.0142(3) Uani 1 1 d . . . . .
H15 H 0.558259 0.465338 0.777182 0.017 Uiso 1 1 calc R U . . .
C16 C 0.44724(19) 0.56104(18) 0.67164(15) 0.0124(3) Uani 1 1 d . . . . .
C17 C 0.4760(2) 0.3011(2) 0.93044(16) 0.0168(3) Uani 1 1 d . . . . .
H17A H 0.540908 0.394525 0.960445 0.020 Uiso 1 1 calc R U . . .
H17B H 0.528922 0.251934 0.871152 0.020 Uiso 1 1 calc R U . . .
C18 C 0.4332(2) 0.2123(2) 1.02490(18) 0.0212(4) Uani 1 1 d . . . . .
H18A H 0.366381 0.120972 0.992423 0.025 Uiso 1 1 calc R U . . .
H18B H 0.376498 0.262397 1.080750 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5649(3) 0.1817(2) 1.08660(19) 0.0257(4) Uani 1 1 d D U . . .
H19A H 0.639073 0.163402 1.029907 0.031 Uiso 0.39(2) 1 calc R U P A 1
H19B H 0.612241 0.267900 1.139592 0.031 Uiso 0.39(2) 1 calc R U P A 1
H19C H 0.614991 0.119486 1.035197 0.031 Uiso 0.61(2) 1 calc R U P A 2
H19D H 0.638158 0.271217 1.114019 0.031 Uiso 0.61(2) 1 calc R U P A 2
C1_1 C 1.1260(6) 0.5951(6) 0.0672(5) 0.0365(11) Uani 0.5 1 d D U P B -1
H1A_1 H 1.194613 0.573832 0.118992 0.044 Uiso 0.5 1 calc R U P B -1
O1_1 O 1.1374(7) 0.7223(6) 0.0438(7) 0.087(2) Uani 0.5 1 d D U P B -1
N5_1 N 1.0113(9) 0.4923(9) 0.0146(5) 0.0225(11) Uani 0.5 1 d D U P B -1
C2_1 C 0.9099(7) 0.5271(9) -0.0641(5) 0.0480(16) Uani 0.5 1 d D U P B -1
H2A_1 H 0.858882 0.440457 -0.113321 0.072 Uiso 0.5 1 calc R U P B -1
H2B_1 H 0.965551 0.594736 -0.110823 0.072 Uiso 0.5 1 calc R U P B -1
H2C_1 H 0.836161 0.569804 -0.021738 0.072 Uiso 0.5 1 calc R U P B -1
C3_1 C 0.9873(7) 0.3520(6) 0.0398(5) 0.0365(11) Uani 0.5 1 d D U P B -1
H3A_1 H 1.078512 0.337458 0.075016 0.055 Uiso 0.5 1 calc R U P B -1
H3B_1 H 0.960696 0.285018 -0.030545 0.055 Uiso 0.5 1 calc R U P B -1
H3C_1 H 0.905960 0.335886 0.092564 0.055 Uiso 0.5 1 calc R U P B -1
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'
Cl Cl 0.1484 0.1585 '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
N4 Pt01 C16 82.01(7) . . ?
N4 Pt01 N3 78.98(6) . . ?
C16 Pt01 N3 160.99(7) . . ?
N4 Pt01 Cl01 178.75(4) . . ?
C16 Pt01 Cl01 96.95(5) . . ?
N3 Pt01 Cl01 102.06(4) . . ?
C10 O1 H1 109.5 . . ?
C14 O2 C17 120.01(15) . . ?
C19 O3A H3A 109.5 . . ?
C19 O3B H3B 109.5 . . ?
N2 N1 C2 112.37(15) . . ?
N2 N1 C8 119.16(16) . . ?
C2 N1 C8 128.47(16) . . ?
N3 N2 N1 105.77(15) . . ?
N2 N3 C1 110.09(15) . . ?
N2 N3 Pt01 138.90(12) . . ?
C1 N3 Pt01 111.00(12) . . ?
C3 N4 C7 122.34(15) . . ?
C3 N4 Pt01 120.00(12) . . ?
C7 N4 Pt01 117.63(12) . . ?
N3 C1 C2 107.48(16) . . ?
N3 C1 C3 117.62(15) . . ?
C2 C1 C3 134.89(17) . . ?
N1 C2 C1 104.29(15) . . ?
N1 C2 H2 127.9 . . ?
C1 C2 H2 127.9 . . ?
N4 C3 C4 120.65(18) . . ?
N4 C3 C1 112.35(15) . . ?
C4 C3 C1 127.01(17) . . ?
C3 C4 C5 117.79(18) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 120.87(17) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.63(17) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
N4 C7 C6 118.72(16) . . ?
N4 C7 C11 111.90(15) . . ?
C6 C7 C11 129.34(17) . . ?
N1 C8 C9 112.92(17) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 110.59(18) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O1 C10 C9 110.52(19) . . ?
O1 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C16 120.77(16) . . ?
C12 C11 C7 122.84(16) . . ?
C16 C11 C7 116.39(16) . . ?
C13 C12 C11 119.91(17) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.77(17) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
O2 C14 C15 124.80(17) . . ?
O2 C14 C13 113.89(16) . . ?
C15 C14 C13 121.31(17) . . ?
C14 C15 C16 119.79(16) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 118.45(16) . . ?
C15 C16 Pt01 129.48(13) . . ?
C11 C16 Pt01 112.07(12) . . ?
O2 C17 C18 104.53(16) . . ?
O2 C17 H17A 110.8 . . ?
C18 C17 H17A 110.8 . . ?
O2 C17 H17B 110.8 . . ?
C18 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C17 C18 C19 113.92(17) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
O3A C19 C18 115.5(3) . . ?
O3B C19 C18 106.3(3) . . ?
O3A C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
O3A C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
O3B C19 H19C 110.5 . . ?
C18 C19 H19C 110.5 . . ?
O3B C19 H19D 110.5 . . ?
C18 C19 H19D 110.5 . . ?
H19C C19 H19D 108.7 . . ?
O1_1 C1_1 N5_1 117.1(6) . . ?
O1_1 C1_1 H1A_1 121.4 . . ?
N5_1 C1_1 H1A_1 121.4 . . ?
C1_1 N5_1 C3_1 120.5(5) . . ?
C1_1 N5_1 C2_1 120.3(6) . . ?
C3_1 N5_1 C2_1 119.2(7) . . ?
N5_1 C2_1 H2A_1 109.5 . . ?
N5_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
N5_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
N5_1 C3_1 H3A_1 109.5 . . ?
N5_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
N5_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
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
Pt01 N4 1.9671(15) . ?
Pt01 C16 1.9840(17) . ?
Pt01 N3 2.1240(15) . ?
Pt01 Cl01 2.3048(4) . ?
O1 C10 1.401(3) . ?
O1 H1 0.8400 . ?
O2 C14 1.367(2) . ?
O2 C17 1.432(2) . ?
O3A C19 1.419(5) . ?
O3A H3A 0.8400 . ?
O3B C19 1.488(5) . ?
O3B H3B 0.8400 . ?
N1 N2 1.342(2) . ?
N1 C2 1.349(2) . ?
N1 C8 1.466(2) . ?
N2 N3 1.315(2) . ?
N3 C1 1.370(2) . ?
N4 C3 1.351(2) . ?
N4 C7 1.364(2) . ?
C1 C2 1.374(2) . ?
C1 C3 1.455(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(2) . ?
C6 H6 0.9500 . ?
C7 C11 1.450(2) . ?
C8 C9 1.502(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.525(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.399(2) . ?
C11 C16 1.425(2) . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(2) . ?
C15 C16 1.399(2) . ?
C15 H15 0.9500 . ?
C17 C18 1.511(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.515(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C1_1 O1_1 1.289(8) . ?
C1_1 N5_1 1.364(10) . ?
C1_1 H1A_1 0.9500 . ?
N5_1 C3_1 1.410(8) . ?
N5_1 C2_1 1.437(6) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O3A^a 0.84 2.45 2.993(6) 123.1 1_664 yes
O1 H1 O3B^b 0.84 2.15 2.812(5) 135.2 1_664 yes
O3B^b H3B^b O1 0.84 2.07 2.812(5) 147.0 1_446 yes
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
C2 N1 N2 N3 0.1(2) . . . . ?
C8 N1 N2 N3 178.99(15) . . . . ?
N1 N2 N3 C1 0.0(2) . . . . ?
N1 N2 N3 Pt01 -179.27(14) . . . . ?
N2 N3 C1 C2 -0.1(2) . . . . ?
Pt01 N3 C1 C2 179.41(12) . . . . ?
N2 N3 C1 C3 -179.39(16) . . . . ?
Pt01 N3 C1 C3 0.1(2) . . . . ?
N2 N1 C2 C1 -0.1(2) . . . . ?
C8 N1 C2 C1 -178.91(18) . . . . ?
N3 C1 C2 N1 0.1(2) . . . . ?
C3 C1 C2 N1 179.3(2) . . . . ?
C7 N4 C3 C4 -0.5(3) . . . . ?
Pt01 N4 C3 C4 177.43(15) . . . . ?
C7 N4 C3 C1 179.51(16) . . . . ?
Pt01 N4 C3 C1 -2.6(2) . . . . ?
N3 C1 C3 N4 1.5(2) . . . . ?
C2 C1 C3 N4 -177.6(2) . . . . ?
N3 C1 C3 C4 -178.52(19) . . . . ?
C2 C1 C3 C4 2.4(4) . . . . ?
N4 C3 C4 C5 0.2(3) . . . . ?
C1 C3 C4 C5 -179.75(17) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C3 N4 C7 C6 0.1(3) . . . . ?
Pt01 N4 C7 C6 -177.81(13) . . . . ?
C3 N4 C7 C11 178.05(16) . . . . ?
Pt01 N4 C7 C11 0.10(19) . . . . ?
C5 C6 C7 N4 0.4(3) . . . . ?
C5 C6 C7 C11 -177.06(18) . . . . ?
N2 N1 C8 C9 125.2(2) . . . . ?
C2 N1 C8 C9 -56.0(3) . . . . ?
N1 C8 C9 C10 -164.17(19) . . . . ?
C8 C9 C10 O1 69.6(3) . . . . ?
N4 C7 C11 C12 -179.06(17) . . . . ?
C6 C7 C11 C12 -1.4(3) . . . . ?
N4 C7 C11 C16 -0.2(2) . . . . ?
C6 C7 C11 C16 177.47(18) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
C7 C11 C12 C13 179.31(18) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C17 O2 C14 C15 1.8(3) . . . . ?
C17 O2 C14 C13 -177.71(17) . . . . ?
C12 C13 C14 O2 178.44(18) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
O2 C14 C15 C16 -178.82(17) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C14 C15 C16 Pt01 -179.60(14) . . . . ?
C12 C11 C16 C15 -0.9(3) . . . . ?
C7 C11 C16 C15 -179.81(16) . . . . ?
C12 C11 C16 Pt01 179.07(14) . . . . ?
C7 C11 C16 Pt01 0.2(2) . . . . ?
C14 O2 C17 C18 175.19(17) . . . . ?
O2 C17 C18 C19 -179.41(18) . . . . ?
C17 C18 C19 O3A -160.9(5) . . . . ?
C17 C18 C19 O3B 173.3(4) . . . . ?
O1_1 C1_1 N5_1 C3_1 -177.0(7) . . . . ?
O1_1 C1_1 N5_1 C2_1 0.5(10) . . . . ?
