#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:34:31 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/04/1570497.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_1570497
loop_
_publ_author_name
'Haketa, Yohei'
'Komatsu, Kaifu'
'Sei, Hiroi'
'Imoba, Hiroki'
'Ota, Wataru'
'Sato, Tohru'
'Murakami, Yu'
'Tanaka, Hiroki'
'Yasuda, Nobuhiro'
'Tohnai, Norimitsu'
'Maeda, Hiromitsu'
_publ_section_title
;
 Enhanced solid-state phosphorescence of organoplatinum π-systems by
 ion-pairing assembly.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              964
_journal_page_last               973
_journal_paper_doi               10.1039/d3sc04564a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C23 H19 N3 O3 Pt, C H2 Cl2 '
_chemical_formula_sum            'C24 H21 Cl2 N3 O3 Pt'
_chemical_formula_weight         665.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-15 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.074(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.7245(4)
_cell_length_b                   8.15100(10)
_cell_length_c                   27.6097(5)
_cell_measurement_reflns_used    47607
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      74.2800
_cell_measurement_theta_min      2.3170
_cell_volume                     4647.79(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56421
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.994
_diffrn_reflns_theta_max         66.994
_diffrn_reflns_theta_min         2.275
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    13.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.631
_refine_diff_density_min         -3.522
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0829P)²+53.2769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8028
_reflns_number_total             8254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04564a2.cif
_cod_data_source_block           200916maeda3_rev
_cod_depositor_comments
'Adding full bibliography for 1570497--1570509.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570497
_shelx_shelxl_version_number     2014/7
_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_min   0.171
_shelx_estimated_absorpt_t_max   0.875
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cl1 Cl 0.6764(3) -0.2712(7) 0.72006(17) 0.1147(16) Uani 1 1 d . . . . .
Cl2 Cl 0.6407(3) 0.0235(6) 0.6577(2) 0.1163(15) Uani 1 1 d . . . . .
Cl3 Cl 0.5284(2) -0.0577(9) 0.7527(2) 0.136(2) Uani 1 1 d . . . . .
Cl4 Cl 0.3911(3) -0.0470(7) 0.7407(3) 0.159(3) Uani 1 1 d . . . . .
O1 O 0.0804(3) 0.2229(8) 0.4236(2) 0.0422(14) Uani 1 1 d . . . . .
O2 O -0.0409(3) 0.0986(9) 0.4350(2) 0.0471(15) Uani 1 1 d . . . . .
N1 N -0.0030(4) 0.2836(10) 0.5319(3) 0.0409(17) Uani 1 1 d . . . . .
O3 O 0.4223(3) 0.7888(9) 0.5092(3) 0.0524(17) Uani 1 1 d . . . . .
O4 O 0.4848(3) 0.5837(10) 0.5998(3) 0.0559(18) Uani 1 1 d . . . . .
O5 O 0.7860(3) 0.3751(10) 0.6057(3) 0.0579(19) Uani 1 1 d . . . . .
O6 O 0.2382(4) 0.6904(11) 0.6229(3) 0.0599(19) Uani 1 1 d . . . . .
N2 N -0.1475(4) -0.0803(11) 0.3950(3) 0.050(2) Uani 1 1 d . . . . .
H1 H -0.1395 -0.0565 0.4275 0.060 Uiso 1 1 calc R U . . .
N3 N 0.1435(4) 0.2854(11) 0.3559(3) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.1534 0.3535 0.3819 0.060 Uiso 1 1 calc R U . . .
N4 N 0.5487(5) 0.7395(10) 0.4866(4) 0.052(2) Uani 1 1 d . . . . .
C1 C 0.5962(5) 0.5549(12) 0.5661(4) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.1047(4) 0.3835(12) 0.5210(3) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.1627(4) 0.4323(13) 0.5140(3) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.1728 0.3945 0.4848 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2060(5) 0.5332(13) 0.5478(4) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.2454 0.5630 0.5421 0.056 Uiso 1 1 calc R U . . .
C5 C 0.0912(4) 0.4456(13) 0.5641(3) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.0309(4) 0.3890(12) 0.5700(3) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.3799(5) 0.7117(13) 0.5772(4) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.3439 0.7292 0.5892 0.060 Uiso 1 1 calc R U . . .
C8 C 0.0543(4) 0.1551(13) 0.3792(3) 0.044(2) Uani 1 1 d . . . . .
C9 C -0.0616(5) 0.2267(13) 0.5322(4) 0.048(2) Uani 1 1 d . . . . .
H6 H -0.0850 0.1561 0.5054 0.058 Uiso 1 1 calc R U . . .
N5 N 0.3154(5) 0.9611(12) 0.4594(4) 0.062(2) Uani 1 1 d . . . . .
H7 H 0.3449 0.9581 0.4437 0.075 Uiso 1 1 calc R U . . .
C10 C 0.3651(4) 0.5100(15) 0.6617(4) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.3251 0.5613 0.6443 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6086(5) 0.6881(12) 0.4920(4) 0.050(2) Uani 1 1 d . . . . .
C12 C 0.3786(5) 0.7911(13) 0.5315(4) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.0949(4) 0.1708(14) 0.3459(4) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.1344(4) 0.5484(13) 0.5989(3) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.1243 0.5881 0.6279 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0051(5) 0.4337(14) 0.6084(4) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.0279 0.5068 0.6347 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4287(5) 0.6108(14) 0.6062(4) 0.049(2) Uani 1 1 d . . . . .
C17 C -0.0041(4) 0.0755(13) 0.3621(3) 0.045(2) Uani 1 1 d . . . . .
H11 H -0.0163 0.0356 0.3281 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6383(5) 0.5896(12) 0.5368(4) 0.048(2) Uani 1 1 d . . . . .
C19 C -0.0550(5) 0.3690(13) 0.6077(4) 0.051(2) Uani 1 1 d . . . . .
H12 H -0.0728 0.3963 0.6340 0.062 Uiso 1 1 calc R U . . .
C20 C 0.6372(6) 0.7276(14) 0.4545(4) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.6795 0.6896 0.4571 0.064 Uiso 1 1 calc R U . . .
C21 C -0.1080(4) -0.0432(12) 0.3666(4) 0.046(2) Uani 1 1 d . . . . .
N6 N 0.4677(5) 0.4337(14) 0.6842(4) 0.065(3) Uani 1 1 d . . . . .
H14 H 0.5084 0.4232 0.6850 0.079 Uiso 1 1 calc R U . . .
C22 C -0.0484(4) 0.0463(12) 0.3896(3) 0.043(2) Uani 1 1 d . . . . .
C23 C 0.1918(4) 0.5922(14) 0.5909(4) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.4208(5) 0.5245(14) 0.6494(4) 0.050(2) Uani 1 1 d . . . . .
C25 C 0.7227(4) 0.4307(14) 0.5945(4) 0.048(2) Uani 1 1 d . . . . .
C26 C -0.0881(5) 0.2663(14) 0.5690(4) 0.049(2) Uani 1 1 d . . . . .
H15 H -0.1291 0.2236 0.5680 0.059 Uiso 1 1 calc R U . . .
C27 C 0.0948(5) 0.0912(14) 0.3020(4) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.0657 0.0068 0.2854 0.061 Uiso 1 1 calc R U . . .
C28 C -0.1382(5) -0.1038(14) 0.3178(4) 0.051(2) Uani 1 1 d . . . . .
H17 H -0.1221 -0.0971 0.2896 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6829(5) 0.3958(14) 0.6232(4) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.6981 0.3278 0.6524 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5150(6) 0.8330(13) 0.4466(4) 0.053(2) Uani 1 1 d . . . . .
H19 H 0.4727 0.8687 0.4447 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6204(5) 0.4592(14) 0.6097(4) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.5938 0.4369 0.6306 0.061 Uiso 1 1 calc R U . . .
C32 C 0.7001(5) 0.5243(14) 0.5509(4) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.7272 0.5441 0.5304 0.062 Uiso 1 1 calc R U . . .
C33 C 0.1742(5) 0.2786(15) 0.3199(4) 0.054(3) Uani 1 1 d . . . . .
H22 H 0.2093 0.3458 0.3185 0.065 Uiso 1 1 calc R U . . .
C34 C 0.3202(5) 0.8842(13) 0.5040(4) 0.053(2) Uani 1 1 d . . . . .
C35 C 0.6020(7) 0.8255(17) 0.4123(5) 0.070(3) Uani 1 1 d . . . . .
H23 H 0.6210 0.8548 0.3868 0.084 Uiso 1 1 calc R U . . .
C36 C -0.1969(5) -0.1767(15) 0.3179(4) 0.055(3) Uani 1 1 d . . . . .
H24 H -0.2278 -0.2280 0.2899 0.066 Uiso 1 1 calc R U . . .
C37 C 0.4394(6) 0.3616(17) 0.7177(4) 0.064(3) Uani 1 1 d . . . . .
H25 H 0.4600 0.2919 0.7456 0.076 Uiso 1 1 calc R U . . .
C38 C -0.2008(5) -0.1596(15) 0.3657(4) 0.057(3) Uani 1 1 d . . . . .
H26 H -0.2355 -0.1973 0.3768 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5403(6) 0.8777(16) 0.4085(4) 0.061(3) Uani 1 1 d . . . . .
H27 H 0.5160 0.9425 0.3805 0.074 Uiso 1 1 calc R U . . .
C40 C 0.2637(5) 0.9244(14) 0.5164(5) 0.057(3) Uani 1 1 d . . . . .
H28 H 0.2531 0.8900 0.5457 0.068 Uiso 1 1 calc R U . . .
C41 C 0.2307(5) 0.7333(16) 0.6709(4) 0.058(3) Uani 1 1 d . . . . .
H29 H 0.1925 0.8036 0.6654 0.087 Uiso 1 1 calc R U . . .
H30 H 0.2693 0.7924 0.6914 0.087 Uiso 1 1 calc R U . . .
H31 H 0.2252 0.6334 0.6889 0.087 Uiso 1 1 calc R U . . .
C42 C 0.1453(6) 0.1567(17) 0.2860(4) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.1571 0.1231 0.2572 0.076 Uiso 1 1 calc R U . . .
C43 C 0.2259(5) 1.0260(15) 0.4767(5) 0.067(3) Uani 1 1 d . . . . .
H33 H 0.1851 1.0734 0.4744 0.080 Uiso 1 1 calc R U . . .
C44 C 0.8084(6) 0.2660(17) 0.6487(5) 0.067(3) Uani 1 1 d . . . . .
H34 H 0.8094 0.3247 0.6800 0.101 Uiso 1 1 calc R U . . .
H35 H 0.8521 0.2273 0.6515 0.101 Uiso 1 1 calc R U . . .
H36 H 0.7791 0.1720 0.6441 0.101 Uiso 1 1 calc R U . . .
C45 C 0.2587(6) 1.0427(16) 0.4427(5) 0.070(3) Uani 1 1 d . . . . .
H37 H 0.2441 1.1028 0.4117 0.084 Uiso 1 1 calc R U . . .
C46 C 0.3759(6) 0.4111(19) 0.7024(5) 0.074(4) Uani 1 1 d . . . . .
H38 H 0.3445 0.3803 0.7182 0.089 Uiso 1 1 calc R U . . .
C47 C 0.4609(10) -0.169(3) 0.7528(7) 0.114(6) Uani 1 1 d . . . . .
H39 H 0.4692 -0.2227 0.7864 0.137 Uiso 1 1 calc R U . . .
H40 H 0.4532 -0.2560 0.7266 0.137 Uiso 1 1 calc R U . . .
C48 C 0.6236(15) -0.181(3) 0.6658(9) 0.176(13) Uani 1 1 d . . . . .
H41 H 0.6251 -0.2434 0.6355 0.212 Uiso 1 1 calc R U . . .
H42 H 0.5789 -0.1885 0.6677 0.212 Uiso 1 1 calc R U . . .
Pt1 Pt 0.03631(2) 0.24215(5) 0.47721(2) 0.03819(14) Uani 1 1 d . . . . .
Pt2 Pt 0.51090(2) 0.66622(6) 0.54079(2) 0.04884(16) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C8 O1 Pt1 124.1(6) . . ?
C22 O2 Pt1 124.7(6) . . ?
C9 N1 C6 119.2(8) . . ?
C9 N1 Pt1 124.9(7) . . ?
C6 N1 Pt1 115.6(6) . . ?
C12 O3 Pt2 121.9(7) . . ?
C16 O4 Pt2 124.6(6) . . ?
C25 O5 C44 116.3(8) . . ?
C23 O6 C41 117.9(8) . . ?
C38 N2 C21 109.6(9) . . ?
C38 N2 H1 125.2 . . ?
C21 N2 H1 125.2 . . ?
C33 N3 C13 110.3(9) . . ?
C33 N3 H2 124.8 . . ?
C13 N3 H2 124.8 . . ?
C11 N4 C30 122.0(10) . . ?
C11 N4 Pt2 115.8(8) . . ?
C30 N4 Pt2 122.2(8) . . ?
C31 C1 C18 117.8(9) . . ?
C31 C1 Pt2 128.2(7) . . ?
C18 C1 Pt2 113.8(7) . . ?
C3 C2 C5 116.8(9) . . ?
C3 C2 Pt1 128.7(7) . . ?
C5 C2 Pt1 114.5(7) . . ?
C4 C3 C2 122.4(9) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C23 119.9(9) . . ?
C3 C4 H4 120.1 . . ?
C23 C4 H4 120.1 . . ?
C14 C5 C2 121.8(9) . . ?
C14 C5 C6 123.7(9) . . ?
C2 C5 C6 114.5(9) . . ?
N1 C6 C15 119.8(9) . . ?
N1 C6 C5 113.7(8) . . ?
C15 C6 C5 126.5(9) . . ?
C16 C7 C12 126.2(10) . . ?
C16 C7 H5 116.9 . . ?
C12 C7 H5 116.9 . . ?
O1 C8 C17 127.4(9) . . ?
O1 C8 C13 112.6(9) . . ?
C17 C8 C13 120.0(9) . . ?
C26 C9 N1 122.7(10) . . ?
C26 C9 H6 118.7 . . ?
N1 C9 H6 118.7 . . ?
C45 N5 C34 110.1(11) . . ?
C45 N5 H7 124.9 . . ?
C34 N5 H7 124.9 . . ?
C46 C10 C24 108.8(10) . . ?
C46 C10 H8 125.6 . . ?
C24 C10 H8 125.6 . . ?
N4 C11 C20 119.2(10) . . ?
N4 C11 C18 115.5(10) . . ?
C20 C11 C18 125.3(10) . . ?
O3 C12 C7 127.5(9) . . ?
O3 C12 C34 114.2(10) . . ?
C7 C12 C34 118.2(10) . . ?
N3 C13 C27 106.9(9) . . ?
N3 C13 C8 120.6(9) . . ?
C27 C13 C8 132.5(10) . . ?
C23 C14 C5 119.6(9) . . ?
C23 C14 H9 120.2 . . ?
C5 C14 H9 120.2 . . ?
C6 C15 C19 118.9(10) . . ?
C6 C15 H10 120.6 . . ?
C19 C15 H10 120.6 . . ?
O4 C16 C7 127.0(10) . . ?
O4 C16 C24 112.8(9) . . ?
C7 C16 C24 120.3(9) . . ?
C8 C17 C22 127.2(9) . . ?
C8 C17 H11 116.4 . . ?
C22 C17 H11 116.4 . . ?
C32 C18 C1 120.1(10) . . ?
C32 C18 C11 126.1(10) . . ?
C1 C18 C11 113.7(9) . . ?
C26 C19 C15 120.1(9) . . ?
C26 C19 H12 120.0 . . ?
C15 C19 H12 120.0 . . ?
C11 C20 C35 119.0(11) . . ?
C11 C20 H13 120.5 . . ?
C35 C20 H13 120.5 . . ?
N2 C21 C28 106.6(9) . . ?
N2 C21 C22 119.7(9) . . ?
C28 C21 C22 133.7(9) . . ?
C24 N6 C37 107.7(10) . . ?
C24 N6 H14 126.1 . . ?
C37 N6 H14 126.1 . . ?
O2 C22 C17 124.4(9) . . ?
O2 C22 C21 114.8(8) . . ?
C17 C22 C21 120.8(9) . . ?
O6 C23 C14 124.6(9) . . ?
O6 C23 C4 115.8(9) . . ?
C14 C23 C4 119.6(10) . . ?
C10 C24 N6 107.7(10) . . ?
C10 C24 C16 126.3(9) . . ?
N6 C24 C16 125.8(9) . . ?
C29 C25 C32 120.0(9) . . ?
C29 C25 O5 124.2(9) . . ?
C32 C25 O5 115.8(9) . . ?
C9 C26 C19 119.2(10) . . ?
C9 C26 H15 120.4 . . ?
C19 C26 H15 120.4 . . ?
C13 C27 C42 108.0(10) . . ?
C13 C27 H16 126.0 . . ?
C42 C27 H16 126.0 . . ?
C21 C28 C36 107.6(9) . . ?
C21 C28 H17 126.2 . . ?
C36 C28 H17 126.2 . . ?
C25 C29 C31 120.5(10) . . ?
C25 C29 H18 119.7 . . ?
C31 C29 H18 119.7 . . ?
N4 C30 C39 121.9(11) . . ?
N4 C30 H19 119.1 . . ?
C39 C30 H19 119.1 . . ?
C29 C31 C1 120.8(9) . . ?
C29 C31 H20 119.6 . . ?
C1 C31 H20 119.6 . . ?
C25 C32 C18 120.7(9) . . ?
C25 C32 H21 119.7 . . ?
C18 C32 H21 119.7 . . ?
N3 C33 C42 107.6(10) . . ?
N3 C33 H22 126.2 . . ?
C42 C33 H22 126.2 . . ?
N5 C34 C40 106.5(9) . . ?
N5 C34 C12 121.2(10) . . ?
C40 C34 C12 132.2(11) . . ?
C39 C35 C20 119.9(11) . . ?
C39 C35 H23 120.1 . . ?
C20 C35 H23 120.1 . . ?
C38 C36 C28 106.8(9) . . ?
C38 C36 H24 126.6 . . ?
C28 C36 H24 126.6 . . ?
C46 C37 N6 106.4(11) . . ?
C46 C37 H25 126.8 . . ?
N6 C37 H25 126.8 . . ?
N2 C38 C36 109.4(10) . . ?
N2 C38 H26 125.3 . . ?
C36 C38 H26 125.3 . . ?
C30 C39 C35 118.0(11) . . ?
C30 C39 H27 121.0 . . ?
C35 C39 H27 121.0 . . ?
C34 C40 C43 106.8(11) . . ?
C34 C40 H28 126.6 . . ?
C43 C40 H28 126.6 . . ?
O6 C41 H29 109.5 . . ?
O6 C41 H30 109.5 . . ?
H29 C41 H30 109.5 . . ?
O6 C41 H31 109.5 . . ?
H29 C41 H31 109.5 . . ?
H30 C41 H31 109.5 . . ?
C33 C42 C27 107.2(10) . . ?
C33 C42 H32 126.4 . . ?
C27 C42 H32 126.4 . . ?
C45 C43 C40 107.0(10) . . ?
C45 C43 H33 126.5 . . ?
C40 C43 H33 126.5 . . ?
O5 C44 H34 109.5 . . ?
O5 C44 H35 109.5 . . ?
H34 C44 H35 109.5 . . ?
O5 C44 H36 109.5 . . ?
H34 C44 H36 109.5 . . ?
H35 C44 H36 109.5 . . ?
N5 C45 C43 109.6(11) . . ?
N5 C45 H37 125.2 . . ?
C43 C45 H37 125.2 . . ?
C10 C46 C37 109.3(11) . . ?
C10 C46 H38 125.4 . . ?
C37 C46 H38 125.4 . . ?
Cl3 C47 Cl4 112.7(12) . . ?
Cl3 C47 H39 109.0 . . ?
Cl4 C47 H39 109.0 . . ?
Cl3 C47 H40 109.0 . . ?
Cl4 C47 H40 109.0 . . ?
H39 C47 H40 107.8 . . ?
Cl2 C48 Cl1 114.0(14) . . ?
Cl2 C48 H41 108.8 . . ?
Cl1 C48 H41 108.8 . . ?
Cl2 C48 H42 108.8 . . ?
Cl1 C48 H42 108.8 . . ?
H41 C48 H42 107.6 . . ?
C2 Pt1 N1 81.6(4) . . ?
C2 Pt1 O1 93.2(3) . . ?
N1 Pt1 O1 174.1(3) . . ?
C2 Pt1 O2 174.9(3) . . ?
N1 Pt1 O2 93.4(3) . . ?
O1 Pt1 O2 91.7(3) . . ?
C1 Pt2 O4 91.7(3) . . ?
C1 Pt2 N4 81.1(4) . . ?
O4 Pt2 N4 172.6(3) . . ?
C1 Pt2 O3 175.8(4) . . ?
O4 Pt2 O3 92.5(3) . . ?
N4 Pt2 O3 94.8(3) . . ?
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
Cl1 C48 1.74(2) . ?
Cl2 C48 1.74(2) . ?
Cl3 C47 1.73(2) . ?
Cl4 C47 1.75(2) . ?
O1 C8 1.304(11) . ?
O1 Pt1 2.002(6) . ?
O2 C22 1.285(11) . ?
O2 Pt1 2.081(7) . ?
N1 C9 1.357(13) . ?
N1 C6 1.381(13) . ?
N1 Pt1 1.981(8) . ?
O3 C12 1.282(13) . ?
O3 Pt2 2.102(7) . ?
O4 C16 1.304(11) . ?
O4 Pt2 2.000(7) . ?
O5 C25 1.388(11) . ?
O5 C44 1.442(14) . ?
O6 C23 1.372(12) . ?
O6 C41 1.429(13) . ?
N2 C38 1.354(14) . ?
N2 C21 1.363(12) . ?
N2 H1 0.8800 . ?
N3 C33 1.358(13) . ?
N3 C13 1.371(14) . ?
N3 H2 0.8800 . ?
N4 C11 1.332(14) . ?
N4 C30 1.355(14) . ?
N4 Pt2 2.008(9) . ?
C1 C31 1.394(14) . ?
C1 C18 1.422(14) . ?
C1 Pt2 1.986(10) . ?
C2 C3 1.391(13) . ?
C2 C5 1.406(13) . ?
C2 Pt1 1.970(10) . ?
C3 C4 1.374(14) . ?
C3 H3 0.9500 . ?
C4 C23 1.402(14) . ?
C4 H4 0.9500 . ?
C5 C14 1.394(14) . ?
C5 C6 1.445(13) . ?
C6 C15 1.394(13) . ?
C7 C16 1.383(14) . ?
C7 C12 1.411(16) . ?
C7 H5 0.9500 . ?
C8 C17 1.373(14) . ?
C8 C13 1.463(13) . ?
C9 C26 1.353(15) . ?
C9 H6 0.9500 . ?
N5 C45 1.348(14) . ?
N5 C34 1.358(15) . ?
N5 H7 0.8800 . ?
C10 C46 1.345(18) . ?
C10 C24 1.358(14) . ?
C10 H8 0.9500 . ?
C11 C20 1.401(15) . ?
C11 C18 1.448(15) . ?
C12 C34 1.470(14) . ?
C13 C27 1.373(14) . ?
C14 C23 1.380(13) . ?
C14 H9 0.9500 . ?
C15 C19 1.402(14) . ?
C15 H10 0.9500 . ?
C16 C24 1.441(15) . ?
C17 C22 1.419(13) . ?
C17 H11 0.9500 . ?
C18 C32 1.384(14) . ?
C19 C26 1.373(16) . ?
C19 H12 0.9500 . ?
C20 C35 1.423(17) . ?
C20 H13 0.9500 . ?
C21 C28 1.394(14) . ?
C21 C22 1.450(14) . ?
N6 C24 1.379(14) . ?
N6 C37 1.390(15) . ?
N6 H14 0.8800 . ?
C25 C29 1.371(14) . ?
C25 C32 1.381(15) . ?
C26 H15 0.9500 . ?
C27 C42 1.410(16) . ?
C27 H16 0.9500 . ?
C28 C36 1.407(15) . ?
C28 H17 0.9500 . ?
C29 C31 1.392(14) . ?
C29 H18 0.9500 . ?
C30 C39 1.378(16) . ?
C30 H19 0.9500 . ?
C31 H20 0.9500 . ?
C32 H21 0.9500 . ?
C33 C42 1.376(17) . ?
C33 H22 0.9500 . ?
C34 C40 1.410(15) . ?
C35 C39 1.380(18) . ?
C35 H23 0.9500 . ?
C36 C38 1.354(15) . ?
C36 H24 0.9500 . ?
C37 C46 1.373(18) . ?
C37 H25 0.9500 . ?
C38 H26 0.9500 . ?
C39 H27 0.9500 . ?
C40 C43 1.416(16) . ?
C40 H28 0.9500 . ?
C41 H29 0.9800 . ?
C41 H30 0.9800 . ?
C41 H31 0.9800 . ?
C42 H32 0.9500 . ?
C43 C45 1.350(19) . ?
C43 H33 0.9500 . ?
C44 H34 0.9800 . ?
C44 H35 0.9800 . ?
C44 H36 0.9800 . ?
C45 H37 0.9500 . ?
C46 H38 0.9500 . ?
C47 H39 0.9900 . ?
C47 H40 0.9900 . ?
C48 H41 0.9900 . ?
C48 H42 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
C5 C2 C3 C4 1.5(14) . . . . ?
Pt1 C2 C3 C4 179.5(8) . . . . ?
C2 C3 C4 C23 -0.8(15) . . . . ?
C3 C2 C5 C14 -1.3(14) . . . . ?
Pt1 C2 C5 C14 -179.6(7) . . . . ?
C3 C2 C5 C6 -179.1(8) . . . . ?
Pt1 C2 C5 C6 2.7(11) . . . . ?
C9 N1 C6 C15 0.9(13) . . . . ?
Pt1 N1 C6 C15 176.0(7) . . . . ?
C9 N1 C6 C5 -177.6(8) . . . . ?
Pt1 N1 C6 C5 -2.4(10) . . . . ?
C14 C5 C6 N1 -177.8(9) . . . . ?
C2 C5 C6 N1 -0.1(12) . . . . ?
C14 C5 C6 C15 3.8(16) . . . . ?
C2 C5 C6 C15 -178.5(9) . . . . ?
Pt1 O1 C8 C17 -5.2(14) . . . . ?
Pt1 O1 C8 C13 174.9(6) . . . . ?
C6 N1 C9 C26 -1.3(14) . . . . ?
Pt1 N1 C9 C26 -176.0(7) . . . . ?
C30 N4 C11 C20 -1.8(15) . . . . ?
Pt2 N4 C11 C20 177.0(8) . . . . ?
C30 N4 C11 C18 179.9(9) . . . . ?
Pt2 N4 C11 C18 -1.3(11) . . . . ?
Pt2 O3 C12 C7 -2.7(15) . . . . ?
Pt2 O3 C12 C34 179.4(6) . . . . ?
C16 C7 C12 O3 -2.1(19) . . . . ?
C16 C7 C12 C34 175.6(10) . . . . ?
C33 N3 C13 C27 -0.7(12) . . . . ?
C33 N3 C13 C8 -179.5(9) . . . . ?
O1 C8 C13 N3 -18.1(13) . . . . ?
C17 C8 C13 N3 161.9(9) . . . . ?
O1 C8 C13 C27 163.4(10) . . . . ?
C17 C8 C13 C27 -16.6(17) . . . . ?
C2 C5 C14 C23 0.5(15) . . . . ?
C6 C5 C14 C23 178.0(9) . . . . ?
N1 C6 C15 C19 0.5(14) . . . . ?
C5 C6 C15 C19 178.7(9) . . . . ?
Pt2 O4 C16 C7 -6.5(16) . . . . ?
Pt2 O4 C16 C24 174.7(7) . . . . ?
C12 C7 C16 O4 7.4(19) . . . . ?
C12 C7 C16 C24 -173.8(10) . . . . ?
O1 C8 C17 C22 -1.5(17) . . . . ?
C13 C8 C17 C22 178.4(9) . . . . ?
C31 C1 C18 C32 2.2(15) . . . . ?
Pt2 C1 C18 C32 178.1(8) . . . . ?
C31 C1 C18 C11 179.3(9) . . . . ?
Pt2 C1 C18 C11 -4.8(11) . . . . ?
N4 C11 C18 C32 -179.1(10) . . . . ?
C20 C11 C18 C32 2.7(17) . . . . ?
N4 C11 C18 C1 4.0(13) . . . . ?
C20 C11 C18 C1 -174.2(10) . . . . ?
C6 C15 C19 C26 -1.4(15) . . . . ?
N4 C11 C20 C35 1.7(16) . . . . ?
C18 C11 C20 C35 179.8(11) . . . . ?
C38 N2 C21 C28 -0.6(12) . . . . ?
C38 N2 C21 C22 178.4(9) . . . . ?
Pt1 O2 C22 C17 1.6(13) . . . . ?
Pt1 O2 C22 C21 -176.4(6) . . . . ?
C8 C17 C22 O2 3.4(16) . . . . ?
C8 C17 C22 C21 -178.7(9) . . . . ?
N2 C21 C22 O2 -6.8(13) . . . . ?
C28 C21 C22 O2 171.8(11) . . . . ?
N2 C21 C22 C17 175.1(9) . . . . ?
C28 C21 C22 C17 -6.2(17) . . . . ?
C41 O6 C23 C14 8.5(16) . . . . ?
C41 O6 C23 C4 -170.8(10) . . . . ?
C5 C14 C23 O6 -179.0(9) . . . . ?
C5 C14 C23 C4 0.3(15) . . . . ?
C3 C4 C23 O6 179.2(9) . . . . ?
C3 C4 C23 C14 -0.1(15) . . . . ?
C46 C10 C24 N6 -0.9(14) . . . . ?
C46 C10 C24 C16 175.7(11) . . . . ?
C37 N6 C24 C10 0.6(13) . . . . ?
C37 N6 C24 C16 -175.9(11) . . . . ?
O4 C16 C24 C10 -170.2(11) . . . . ?
C7 C16 C24 C10 10.8(18) . . . . ?
O4 C16 C24 N6 5.7(16) . . . . ?
C7 C16 C24 N6 -173.3(11) . . . . ?
C44 O5 C25 C29 3.8(16) . . . . ?
C44 O5 C25 C32 -175.0(10) . . . . ?
N1 C9 C26 C19 0.4(16) . . . . ?
C15 C19 C26 C9 1.0(15) . . . . ?
N3 C13 C27 C42 1.4(12) . . . . ?
C8 C13 C27 C42 180.0(11) . . . . ?
N2 C21 C28 C36 0.5(12) . . . . ?
C22 C21 C28 C36 -178.3(10) . . . . ?
C32 C25 C29 C31 -2.5(17) . . . . ?
O5 C25 C29 C31 178.8(10) . . . . ?
C11 N4 C30 C39 1.3(17) . . . . ?
Pt2 N4 C30 C39 -177.5(9) . . . . ?
C25 C29 C31 C1 2.1(18) . . . . ?
C18 C1 C31 C29 -1.9(16) . . . . ?
Pt2 C1 C31 C29 -177.1(8) . . . . ?
C29 C25 C32 C18 2.8(17) . . . . ?
O5 C25 C32 C18 -178.4(9) . . . . ?
C1 C18 C32 C25 -2.7(16) . . . . ?
C11 C18 C32 C25 -179.4(10) . . . . ?
C13 N3 C33 C42 -0.3(12) . . . . ?
C45 N5 C34 C40 -1.6(13) . . . . ?
C45 N5 C34 C12 -177.7(10) . . . . ?
O3 C12 C34 N5 -0.8(15) . . . . ?
C7 C12 C34 N5 -178.9(10) . . . . ?
O3 C12 C34 C40 -175.7(11) . . . . ?
C7 C12 C34 C40 6.2(18) . . . . ?
C11 C20 C35 C39 -1.0(19) . . . . ?
C21 C28 C36 C38 -0.2(13) . . . . ?
C24 N6 C37 C46 -0.2(14) . . . . ?
C21 N2 C38 C36 0.5(13) . . . . ?
C28 C36 C38 N2 -0.2(14) . . . . ?
N4 C30 C39 C35 -0.5(18) . . . . ?
C20 C35 C39 C30 0(2) . . . . ?
N5 C34 C40 C43 0.7(12) . . . . ?
C12 C34 C40 C43 176.2(11) . . . . ?
N3 C33 C42 C27 1.1(13) . . . . ?
C13 C27 C42 C33 -1.5(13) . . . . ?
C34 C40 C43 C45 0.5(13) . . . . ?
C34 N5 C45 C43 2.0(14) . . . . ?
C40 C43 C45 N5 -1.5(14) . . . . ?
C24 C10 C46 C37 0.8(15) . . . . ?
N6 C37 C46 C10 -0.4(15) . . . . ?
