#------------------------------------------------------------------------------
#$Date: 2024-04-24 03:02:58 +0200 (Wed 24 de Apr de 2024) $
#$Revision: 291344 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/85/7248522.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_7248522
loop_
_publ_author_name
'Thakur, Vasudha'
'Thomas, Jisha Mary'
'Adnan, Mohammad'
'Sivasankar, Chinnappan'
'Vijaya Prakash, G.'
'Thirupathi, Natesan'
_publ_section_title
;
 Syntheses, structural, photophysical and theoretical studies of
 heteroleptic cycloplatinated guanidinate(1−) complexes bearing
 acetylacetonate and picolinate ancillary ligands
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              13291
_journal_page_last               13305
_journal_paper_doi               10.1039/D4RA00828F
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C27 H29 N3 O2 Pt'
_chemical_formula_sum            'C27 H29 N3 O2 Pt'
_chemical_formula_weight         622.62
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-28 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.026(5)
_cell_angle_beta                 96.671(5)
_cell_angle_gamma                95.534(5)
_cell_formula_units_Z            4
_cell_length_a                   11.0129(7)
_cell_length_b                   11.7585(8)
_cell_length_c                   20.8975(11)
_cell_measurement_reflns_used    3595
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.2450
_cell_measurement_theta_min      3.7320
_cell_volume                     2573.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    Olex2
_computing_publication_material  Wingx-2014
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXL-2016
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1319
_diffrn_reflns_av_unetI/netI     0.1759
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35935
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.312
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.480
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0761
_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)+(0.0084P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5172
_reflns_number_total             10493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra00828f3.cif
_cod_data_source_block           Complex-12
_cod_database_code               7248522
_shelx_shelxl_version_number     2017/1
_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_min   0.898
_shelx_estimated_absorpt_t_max   0.947
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
Pt1A Pt 0.56603(5) -0.03798(4) 0.18783(2) 0.05901(18) Uani 1 1 d . . . . .
Pt1B Pt 0.54620(4) 0.47699(4) 0.17574(2) 0.05218(16) Uani 1 1 d . . . . .
O2A O 0.7513(7) 0.0318(7) 0.2113(4) 0.073(3) Uani 1 1 d . . . . .
O1A O 0.5415(8) 0.0412(7) 0.1134(4) 0.078(3) Uani 1 1 d . . . . .
O2B O 0.4125(7) 0.5035(6) 0.1047(4) 0.063(2) Uani 1 1 d . . . . .
O1B O 0.6685(7) 0.5960(6) 0.1564(4) 0.067(2) Uani 1 1 d . . . . .
C12A C 0.4475(15) -0.4461(13) 0.4205(7) 0.087(5) Uani 1 1 d . . . . .
H12A H 0.474693 -0.504558 0.439099 0.105 Uiso 1 1 calc R U . . .
N1A N 0.5931(10) -0.1122(8) 0.2641(5) 0.060(3) Uani 1 1 d . . . . .
N3A N 0.4143(10) -0.2519(8) 0.2300(5) 0.063(3) Uani 1 1 d . . . . .
H3A H 0.387919 -0.323592 0.229145 0.076 Uiso 1 1 calc R U . . .
N2A N 0.5595(9) -0.2598(7) 0.3188(4) 0.063(3) Uani 1 1 d . . . . .
H2A H 0.636882 -0.265300 0.326388 0.076 Uiso 1 1 calc R U . . .
N1B N 0.4204(9) 0.3610(8) 0.1968(4) 0.054(3) Uani 1 1 d . . . . .
N3B N 0.5624(10) 0.2706(8) 0.2513(4) 0.064(3) Uani 1 1 d . . . . .
H3B H 0.575523 0.200460 0.253074 0.077 Uiso 1 1 calc R U . . .
N2B N 0.3543(9) 0.1998(7) 0.2369(4) 0.059(3) Uani 1 1 d . . . . .
H2B H 0.296608 0.167139 0.203925 0.071 Uiso 1 1 calc R U . . .
C1A C 0.5220(12) -0.2036(11) 0.2703(6) 0.057(3) Uani 1 1 d . . . . .
C2A C 0.6908(13) -0.0529(12) 0.3167(6) 0.058(4) Uani 1 1 d . . . . .
C3A C 0.6688(13) 0.0380(12) 0.3651(7) 0.073(4) Uani 1 1 d . . . . .
H3A1 H 0.589368 0.058514 0.365864 0.088 Uiso 1 1 calc R U . . .
C4A C 0.7641(18) 0.1022(13) 0.4143(7) 0.090(5) Uani 1 1 d . . . . .
H4A H 0.747038 0.165085 0.447995 0.108 Uiso 1 1 calc R U . . .
C5A C 0.8801(19) 0.0762(15) 0.4148(9) 0.092(5) Uani 1 1 d . . . . .
C6A C 0.9022(15) -0.0178(17) 0.3660(9) 0.102(5) Uani 1 1 d . . . . .
H6A H 0.982130 -0.037069 0.365921 0.122 Uiso 1 1 calc R U . . .
C7A C 0.8088(13) -0.0869(12) 0.3158(7) 0.080(4) Uani 1 1 d . . . . .
H7A H 0.824687 -0.152305 0.283391 0.096 Uiso 1 1 calc R U . . .
C5' C 0.9881(14) 0.1488(14) 0.4646(7) 0.153(8) Uani 1 1 d . . . . .
H5'1 H 1.061940 0.114114 0.455627 0.230 Uiso 1 1 calc R U . . .
H5'2 H 0.997357 0.228577 0.460572 0.230 Uiso 1 1 calc R U . . .
H5'3 H 0.973764 0.149825 0.509146 0.230 Uiso 1 1 calc R U . . .
C14A C 0.3392(12) -0.1987(11) 0.1890(6) 0.058(3) Uani 1 1 d . . . . .
C19A C 0.2165(13) -0.2442(10) 0.1723(6) 0.072(4) Uani 1 1 d . . . . .
H19A H 0.186848 -0.306444 0.188525 0.086 Uiso 1 1 calc R U . . .
C18A C 0.1361(12) -0.1997(11) 0.1320(6) 0.078(4) Uani 1 1 d . . . . .
H18A H 0.053042 -0.230728 0.122075 0.093 Uiso 1 1 calc R U . . .
C17A C 0.1810(13) -0.1068(11) 0.1060(6) 0.061(4) Uani 1 1 d . . . . .
C16A C 0.3040(12) -0.0654(10) 0.1242(6) 0.063(4) Uani 1 1 d . . . . .
H16A H 0.333597 -0.004077 0.107219 0.076 Uiso 1 1 calc R U . . .
C15A C 0.3901(10) -0.1045(9) 0.1652(5) 0.048(3) Uani 1 1 d . . . . .
C8A C 0.4821(13) -0.3076(10) 0.3558(5) 0.059(4) Uani 1 1 d . . . . .
C9A C 0.3734(13) -0.2668(11) 0.3712(6) 0.068(4) Uani 1 1 d . . . . .
H9A H 0.347108 -0.205551 0.354836 0.082 Uiso 1 1 calc R U . . .
C10A C 0.3029(11) -0.3144(11) 0.4101(5) 0.070(4) Uani 1 1 d . . . . .
H10A H 0.230890 -0.284249 0.421434 0.084 Uiso 1 1 calc R U . . .
C11A C 0.3410(16) -0.4087(14) 0.4324(6) 0.085(5) Uani 1 1 d . . . . .
C13A C 0.5192(12) -0.3997(10) 0.3809(5) 0.066(4) Uani 1 1 d . . . . .
H13A H 0.592009 -0.429788 0.371094 0.079 Uiso 1 1 calc R U . . .
C17' C 0.0971(12) -0.0604(11) 0.0603(6) 0.102(5) Uani 1 1 d . . . . .
H17A H 0.015175 -0.101574 0.054322 0.153 Uiso 1 1 calc R U . . .
H17B H 0.096100 0.023038 0.079542 0.153 Uiso 1 1 calc R U . . .
H17C H 0.125867 -0.072654 0.017738 0.153 Uiso 1 1 calc R U . . .
C11' C 0.2554(13) -0.4609(12) 0.4766(6) 0.122(6) Uani 1 1 d . . . . .
H11A H 0.182666 -0.421956 0.479044 0.183 Uiso 1 1 calc R U . . .
H11B H 0.232254 -0.544575 0.456629 0.183 Uiso 1 1 calc R U . . .
H11C H 0.299317 -0.447771 0.520848 0.183 Uiso 1 1 calc R U . . .
C23A C 0.8069(15) 0.0946(12) 0.1798(7) 0.084(5) Uani 1 1 d . . . . .
C22A C 0.7511(16) 0.1291(12) 0.1261(7) 0.092(5) Uani 1 1 d . . . . .
H22A H 0.802047 0.173110 0.106236 0.111 Uiso 1 1 calc R U . . .
C21A C 0.6289(16) 0.1051(11) 0.0992(6) 0.070(4) Uani 1 1 d . . . . .
C24A C 0.9437(14) 0.1365(13) 0.2074(7) 0.126(6) Uani 1 1 d . . . . .
H24A H 0.978588 0.183151 0.180918 0.189 Uiso 1 1 calc R U . . .
H24B H 0.951451 0.183821 0.253004 0.189 Uiso 1 1 calc R U . . .
H24C H 0.986657 0.068726 0.205632 0.189 Uiso 1 1 calc R U . . .
C20A C 0.5829(13) 0.1637(10) 0.0457(6) 0.103(5) Uani 1 1 d . . . . .
H20A H 0.650880 0.211164 0.036195 0.155 Uiso 1 1 calc R U . . .
H20B H 0.546594 0.103589 0.005611 0.155 Uiso 1 1 calc R U . . .
H20C H 0.522299 0.213391 0.061434 0.155 Uiso 1 1 calc R U . . .
C1B C 0.4451(11) 0.2814(11) 0.2280(6) 0.056(3) Uani 1 1 d . . . . .
C2B C 0.2939(12) 0.3709(11) 0.1772(7) 0.057(3) Uani 1 1 d . . . . .
C3B C 0.2297(13) 0.4386(10) 0.2217(6) 0.063(4) Uani 1 1 d . . . . .
H3B1 H 0.267054 0.474589 0.265548 0.076 Uiso 1 1 calc R U . . .
C4B C 0.1098(13) 0.4535(11) 0.2018(8) 0.079(4) Uani 1 1 d . . . . .
H4B H 0.067219 0.498367 0.233073 0.095 Uiso 1 1 calc R U . . .
C5B C 0.0523(14) 0.4050(13) 0.1385(9) 0.078(5) Uani 1 1 d . . . . .
C6B C 0.1160(15) 0.3317(13) 0.0948(7) 0.080(5) Uani 1 1 d . . . . .
H6B H 0.077631 0.293700 0.051399 0.096 Uiso 1 1 calc R U . . .
C7B C 0.2350(14) 0.3142(11) 0.1145(7) 0.071(4) Uani 1 1 d . . . . .
H7B H 0.275286 0.263294 0.084673 0.086 Uiso 1 1 calc R U . . .
C5" C -0.0753(13) 0.4285(13) 0.1147(8) 0.147(7) Uani 1 1 d . . . . .
H5"1 H -0.099134 0.385878 0.068403 0.220 Uiso 1 1 calc R U . . .
H5"2 H -0.132733 0.402404 0.140840 0.220 Uiso 1 1 calc R U . . .
H5"3 H -0.075001 0.512024 0.119860 0.220 Uiso 1 1 calc R U . . .
C14B C 0.6666(12) 0.3598(11) 0.2732(6) 0.060(3) Uani 1 1 d . . . . .
C19B C 0.7597(14) 0.3461(13) 0.3190(7) 0.087(5) Uani 1 1 d . . . . .
H19B H 0.755506 0.276077 0.331925 0.105 Uiso 1 1 calc R U . . .
C18B C 0.8575(14) 0.4307(16) 0.3460(7) 0.099(5) Uani 1 1 d . . . . .
H18B H 0.917478 0.421868 0.378880 0.119 Uiso 1 1 calc R U . . .
C17B C 0.8648(13) 0.5315(16) 0.3227(7) 0.092(5) Uani 1 1 d . . . . .
C16B C 0.7735(11) 0.5416(10) 0.2754(6) 0.058(3) Uani 1 1 d . . . . .
H16B H 0.779139 0.611326 0.262116 0.070 Uiso 1 1 calc R U . . .
C15B C 0.6725(11) 0.4564(11) 0.2454(5) 0.060(4) Uani 1 1 d . . . . .
C17" C 0.9683(14) 0.6287(14) 0.3523(7) 0.143(7) Uani 1 1 d . . . . .
H17D H 1.023377 0.605873 0.384423 0.214 Uiso 1 1 calc R U . . .
H17E H 1.012100 0.643408 0.317480 0.214 Uiso 1 1 calc R U . . .
H17F H 0.936310 0.699475 0.373996 0.214 Uiso 1 1 calc R U . . .
C8B C 0.3512(11) 0.1666(10) 0.2981(6) 0.051(3) Uani 1 1 d . . . . .
C9B C 0.2746(10) 0.0654(9) 0.2964(5) 0.057(3) Uani 1 1 d . . . . .
H9B H 0.229208 0.018720 0.256268 0.068 Uiso 1 1 calc R U . . .
C10B C 0.2665(12) 0.0345(12) 0.3563(7) 0.079(4) Uani 1 1 d . . . . .
H10B H 0.213186 -0.032352 0.355557 0.095 Uiso 1 1 calc R U . . .
C11B C 0.3341(14) 0.0992(14) 0.4159(7) 0.079(4) Uani 1 1 d . . . . .
C12B C 0.4067(13) 0.1995(13) 0.4161(6) 0.082(4) Uani 1 1 d . . . . .
H12B H 0.453000 0.245313 0.456176 0.098 Uiso 1 1 calc R U . . .
C13B C 0.4138(12) 0.2355(11) 0.3584(7) 0.079(4) Uani 1 1 d . . . . .
H13B H 0.461252 0.306596 0.360599 0.094 Uiso 1 1 calc R U . . .
C11" C 0.3247(14) 0.0591(13) 0.4805(6) 0.136(7) Uani 1 1 d . . . . .
H11D H 0.269007 -0.013418 0.469944 0.204 Uiso 1 1 calc R U . . .
H11E H 0.404721 0.046287 0.498659 0.204 Uiso 1 1 calc R U . . .
H11F H 0.294473 0.119591 0.512801 0.204 Uiso 1 1 calc R U . . .
C23B C 0.4271(11) 0.5738(11) 0.0694(5) 0.053(3) Uani 1 1 d . . . . .
C22B C 0.5375(12) 0.6444(10) 0.0722(6) 0.060(4) Uani 1 1 d . . . . .
H22B H 0.535692 0.693108 0.043578 0.072 Uiso 1 1 calc R U . . .
C21B C 0.6468(13) 0.6521(11) 0.1107(6) 0.062(4) Uani 1 1 d . . . . .
C24B C 0.3163(10) 0.5838(10) 0.0251(5) 0.076(4) Uani 1 1 d . . . . .
H24D H 0.337199 0.639425 0.000356 0.114 Uiso 1 1 calc R U . . .
H24E H 0.285632 0.507550 -0.005501 0.114 Uiso 1 1 calc R U . . .
H24F H 0.253920 0.611112 0.051689 0.114 Uiso 1 1 calc R U . . .
C20B C 0.7580(10) 0.7349(10) 0.1055(6) 0.079(4) Uani 1 1 d . . . . .
H20D H 0.736459 0.773344 0.071292 0.119 Uiso 1 1 calc R U . . .
H20E H 0.783304 0.793691 0.147667 0.119 Uiso 1 1 calc R U . . .
H20F H 0.824488 0.689806 0.094356 0.119 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
C15A Pt1A N1A 92.9(4) . . ?
C15A Pt1A O1A 88.3(4) . . ?
N1A Pt1A O1A 178.2(4) . . ?
C15A Pt1A O2A 179.8(4) . . ?
N1A Pt1A O2A 87.3(4) . . ?
O1A Pt1A O2A 91.6(3) . . ?
C15B Pt1B O1B 88.9(4) . . ?
C15B Pt1B N1B 91.4(4) . . ?
O1B Pt1B N1B 178.3(4) . . ?
C15B Pt1B O2B 178.2(4) . . ?
O1B Pt1B O2B 90.8(3) . . ?
N1B Pt1B O2B 88.8(3) . . ?
C23A O2A Pt1A 124.8(9) . . ?
C21A O1A Pt1A 122.4(9) . . ?
C23B O2B Pt1B 125.5(8) . . ?
C21B O1B Pt1B 124.7(8) . . ?
C11A C12A C13A 121.1(14) . . ?
C11A C12A H12A 119.5 . . ?
C13A C12A H12A 119.5 . . ?
C1A N1A C2A 119.4(10) . . ?
C1A N1A Pt1A 124.4(9) . . ?
C2A N1A Pt1A 116.0(7) . . ?
C1A N3A C14A 128.1(10) . . ?
C1A N3A H3A 116.0 . . ?
C14A N3A H3A 116.0 . . ?
C8A N2A C1A 125.2(10) . . ?
C8A N2A H2A 117.4 . . ?
C1A N2A H2A 117.4 . . ?
C1B N1B C2B 118.3(10) . . ?
C1B N1B Pt1B 125.5(8) . . ?
C2B N1B Pt1B 116.1(7) . . ?
C1B N3B C14B 128.6(10) . . ?
C1B N3B H3B 115.7 . . ?
C14B N3B H3B 115.7 . . ?
C1B N2B C8B 123.5(10) . . ?
C1B N2B H2B 118.3 . . ?
C8B N2B H2B 118.3 . . ?
N1A C1A N3A 124.0(11) . . ?
N1A C1A N2A 119.6(11) . . ?
N3A C1A N2A 116.4(11) . . ?
C3A C2A C7A 120.6(13) . . ?
C3A C2A N1A 118.9(14) . . ?
C7A C2A N1A 120.4(13) . . ?
C2A C3A C4A 120.1(15) . . ?
C2A C3A H3A1 120.0 . . ?
C4A C3A H3A1 120.0 . . ?
C5A C4A C3A 121.9(17) . . ?
C5A C4A H4A 119.0 . . ?
C3A C4A H4A 119.0 . . ?
C4A C5A C6A 118.0(18) . . ?
C4A C5A C5' 123.7(18) . . ?
C6A C5A C5' 118(2) . . ?
C5A C6A C7A 122.3(17) . . ?
C5A C6A H6A 118.8 . . ?
C7A C6A H6A 118.8 . . ?
C2A C7A C6A 117.0(14) . . ?
C2A C7A H7A 121.5 . . ?
C6A C7A H7A 121.5 . . ?
C5A C5' H5'1 109.5 . . ?
C5A C5' H5'2 109.5 . . ?
H5'1 C5' H5'2 109.5 . . ?
C5A C5' H5'3 109.5 . . ?
H5'1 C5' H5'3 109.5 . . ?
H5'2 C5' H5'3 109.5 . . ?
C19A C14A C15A 121.7(11) . . ?
C19A C14A N3A 117.1(11) . . ?
C15A C14A N3A 121.2(11) . . ?
C14A C19A C18A 121.6(12) . . ?
C14A C19A H19A 119.2 . . ?
C18A C19A H19A 119.2 . . ?
C19A C18A C17A 119.5(12) . . ?
C19A C18A H18A 120.2 . . ?
C17A C18A H18A 120.2 . . ?
C16A C17A C18A 116.2(11) . . ?
C16A C17A C17' 123.2(11) . . ?
C18A C17A C17' 120.6(12) . . ?
C17A C16A C15A 127.4(11) . . ?
C17A C16A H16A 116.3 . . ?
C15A C16A H16A 116.3 . . ?
C16A C15A C14A 113.5(10) . . ?
C16A C15A Pt1A 123.9(8) . . ?
C14A C15A Pt1A 122.6(8) . . ?
C9A C8A N2A 123.9(11) . . ?
C9A C8A C13A 118.0(11) . . ?
N2A C8A C13A 118.0(12) . . ?
C10A C9A C8A 121.5(12) . . ?
C10A C9A H9A 119.3 . . ?
C8A C9A H9A 119.3 . . ?
C9A C10A C11A 118.8(12) . . ?
C9A C10A H10A 120.6 . . ?
C11A C10A H10A 120.6 . . ?
C12A C11A C10A 120.7(14) . . ?
C12A C11A C11' 122.5(14) . . ?
C10A C11A C11' 116.6(15) . . ?
C12A C13A C8A 119.8(12) . . ?
C12A C13A H13A 120.1 . . ?
C8A C13A H13A 120.1 . . ?
C17A C17' H17A 109.5 . . ?
C17A C17' H17B 109.5 . . ?
H17A C17' H17B 109.5 . . ?
C17A C17' H17C 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?
C11A C11' H11A 109.5 . . ?
C11A C11' H11B 109.5 . . ?
H11A C11' H11B 109.5 . . ?
C11A C11' H11C 109.5 . . ?
H11A C11' H11C 109.5 . . ?
H11B C11' H11C 109.5 . . ?
O2A C23A C22A 124.5(14) . . ?
O2A C23A C24A 114.8(13) . . ?
C22A C23A C24A 120.6(13) . . ?
C21A C22A C23A 126.9(12) . . ?
C21A C22A H22A 116.6 . . ?
C23A C22A H22A 116.6 . . ?
O1A C21A C22A 129.6(13) . . ?
O1A C21A C20A 111.6(13) . . ?
C22A C21A C20A 118.7(13) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21A C20A H20A 109.5 . . ?
C21A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C21A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
N1B C1B N3B 121.9(11) . . ?
N1B C1B N2B 122.2(11) . . ?
N3B C1B N2B 115.8(11) . . ?
C7B C2B C3B 118.7(13) . . ?
C7B C2B N1B 121.1(13) . . ?
C3B C2B N1B 120.2(13) . . ?
C2B C3B C4B 120.3(13) . . ?
C2B C3B H3B1 119.9 . . ?
C4B C3B H3B1 119.9 . . ?
C5B C4B C3B 122.1(15) . . ?
C5B C4B H4B 118.9 . . ?
C3B C4B H4B 118.9 . . ?
C4B C5B C6B 117.0(15) . . ?
C4B C5B C5" 122.6(17) . . ?
C6B C5B C5" 120.3(16) . . ?
C7B C6B C5B 121.2(15) . . ?
C7B C6B H6B 119.4 . . ?
C5B C6B H6B 119.4 . . ?
C2B C7B C6B 120.4(14) . . ?
C2B C7B H7B 119.8 . . ?
C6B C7B H7B 119.8 . . ?
C5B C5" H5"1 109.5 . . ?
C5B C5" H5"2 109.5 . . ?
H5"1 C5" H5"2 109.5 . . ?
C5B C5" H5"3 109.5 . . ?
H5"1 C5" H5"3 109.5 . . ?
H5"2 C5" H5"3 109.5 . . ?
C19B C14B C15B 122.3(12) . . ?
C19B C14B N3B 118.7(12) . . ?
C15B C14B N3B 119.0(12) . . ?
C18B C19B C14B 122.4(14) . . ?
C18B C19B H19B 118.8 . . ?
C14B C19B H19B 118.8 . . ?
C19B C18B C17B 117.4(14) . . ?
C19B C18B H18B 121.3 . . ?
C17B C18B H18B 121.3 . . ?
C16B C17B C18B 119.2(14) . . ?
C16B C17B C17" 121.2(15) . . ?
C18B C17B C17" 119.5(14) . . ?
C17B C16B C15B 125.4(12) . . ?
C17B C16B H16B 117.3 . . ?
C15B C16B H16B 117.3 . . ?
C16B C15B C14B 112.8(11) . . ?
C16B C15B Pt1B 122.7(9) . . ?
C14B C15B Pt1B 124.4(10) . . ?
C17B C17" H17D 109.5 . . ?
C17B C17" H17E 109.5 . . ?
H17D C17" H17E 109.5 . . ?
C17B C17" H17F 109.5 . . ?
H17D C17" H17F 109.5 . . ?
H17E C17" H17F 109.5 . . ?
C13B C8B C9B 119.1(10) . . ?
C13B C8B N2B 122.8(11) . . ?
C9B C8B N2B 118.0(11) . . ?
C8B C9B C10B 118.7(11) . . ?
C8B C9B H9B 120.7 . . ?
C10B C9B H9B 120.7 . . ?
C11B C10B C9B 122.3(12) . . ?
C11B C10B H10B 118.9 . . ?
C9B C10B H10B 118.9 . . ?
C12B C11B C10B 117.6(12) . . ?
C12B C11B C11" 122.1(14) . . ?
C10B C11B C11" 120.3(14) . . ?
C11B C12B C13B 121.9(13) . . ?
C11B C12B H12B 119.1 . . ?
C13B C12B H12B 119.1 . . ?
C8B C13B C12B 120.3(12) . . ?
C8B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
C11B C11" H11D 109.5 . . ?
C11B C11" H11E 109.5 . . ?
H11D C11" H11E 109.5 . . ?
C11B C11" H11F 109.5 . . ?
H11D C11" H11F 109.5 . . ?
H11E C11" H11F 109.5 . . ?
O2B C23B C22B 124.1(11) . . ?
O2B C23B C24B 116.0(11) . . ?
C22B C23B C24B 119.8(11) . . ?
C21B C22B C23B 129.2(11) . . ?
C21B C22B H22B 115.4 . . ?
C23B C22B H22B 115.4 . . ?
O1B C21B C22B 125.6(11) . . ?
O1B C21B C20B 113.4(11) . . ?
C22B C21B C20B 120.9(10) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C21B C20B H20D 109.5 . . ?
C21B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C21B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 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
Pt1A C15A 1.973(11) . ?
Pt1A N1A 2.012(8) . ?
Pt1A O1A 2.015(6) . ?
Pt1A O2A 2.077(8) . ?
Pt1B C15B 1.973(11) . ?
Pt1B O1B 1.997(7) . ?
Pt1B N1B 2.015(8) . ?
Pt1B O2B 2.071(7) . ?
O2A C23A 1.270(12) . ?
O1A C21A 1.273(14) . ?
O2B C23B 1.254(11) . ?
O1B C21B 1.309(11) . ?
C12A C11A 1.320(17) . ?
C12A C13A 1.381(15) . ?
C12A H12A 0.9300 . ?
N1A C1A 1.312(12) . ?
N1A C2A 1.427(13) . ?
N3A C1A 1.351(13) . ?
N3A C14A 1.422(13) . ?
N3A H3A 0.8600 . ?
N2A C8A 1.389(12) . ?
N2A C1A 1.391(12) . ?
N2A H2A 0.8600 . ?
N1B C1B 1.303(12) . ?
N1B C2B 1.431(14) . ?
N3B C1B 1.357(13) . ?
N3B C14B 1.422(13) . ?
N3B H3B 0.8600 . ?
N2B C1B 1.380(12) . ?
N2B C8B 1.434(11) . ?
N2B H2B 0.8600 . ?
C2A C3A 1.331(15) . ?
C2A C7A 1.396(15) . ?
C3A C4A 1.387(16) . ?
C3A H3A1 0.9300 . ?
C4A C5A 1.342(19) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.359(19) . ?
C5A C5' 1.511(19) . ?
C6A C7A 1.401(17) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C5' H5'1 0.9600 . ?
C5' H5'2 0.9600 . ?
C5' H5'3 0.9600 . ?
C14A C19A 1.374(14) . ?
C14A C15A 1.421(12) . ?
C19A C18A 1.383(14) . ?
C19A H19A 0.9300 . ?
C18A C17A 1.414(14) . ?
C18A H18A 0.9300 . ?
C17A C16A 1.369(14) . ?
C17A C17' 1.493(14) . ?
C16A C15A 1.394(13) . ?
C16A H16A 0.9300 . ?
C8A C9A 1.374(14) . ?
C8A C13A 1.396(13) . ?
C9A C10A 1.370(13) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.390(15) . ?
C10A H10A 0.9300 . ?
C11A C11' 1.582(15) . ?
C13A H13A 0.9300 . ?
C17' H17A 0.9600 . ?
C17' H17B 0.9600 . ?
C17' H17C 0.9600 . ?
C11' H11A 0.9600 . ?
C11' H11B 0.9600 . ?
C11' H11C 0.9600 . ?
C23A C22A 1.387(16) . ?
C23A C24A 1.534(16) . ?
C22A C21A 1.369(17) . ?
C22A H22A 0.9300 . ?
C21A C20A 1.523(15) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C2B C7B 1.361(15) . ?
C2B C3B 1.369(15) . ?
C3B C4B 1.379(15) . ?
C3B H3B1 0.9300 . ?
C4B C5B 1.350(17) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.388(17) . ?
C5B C5" 1.510(17) . ?
C6B C7B 1.379(16) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C5" H5"1 0.9600 . ?
C5" H5"2 0.9600 . ?
C5" H5"3 0.9600 . ?
C14B C19B 1.370(15) . ?
C14B C15B 1.403(14) . ?
C19B C18B 1.352(16) . ?
C19B H19B 0.9300 . ?
C18B C17B 1.393(16) . ?
C18B H18B 0.9300 . ?
C17B C16B 1.362(15) . ?
C17B C17" 1.485(17) . ?
C16B C15B 1.389(14) . ?
C16B H16B 0.9300 . ?
C17" H17D 0.9600 . ?
C17" H17E 0.9600 . ?
C17" H17F 0.9600 . ?
C8B C13B 1.372(14) . ?
C8B C9B 1.381(13) . ?
C9B C10B 1.402(13) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.365(16) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.358(15) . ?
C11B C11" 1.552(14) . ?
C12B C13B 1.386(14) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
C11" H11D 0.9600 . ?
C11" H11E 0.9600 . ?
C11" H11F 0.9600 . ?
C23B C22B 1.390(14) . ?
C23B C24B 1.477(13) . ?
C22B C21B 1.348(14) . ?
C22B H22B 0.9300 . ?
C21B C20B 1.521(13) . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
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
C2A N1A C1A N3A 167.1(12) . . . . ?
Pt1A N1A C1A N3A -7.2(17) . . . . ?
C2A N1A C1A N2A -15.9(17) . . . . ?
Pt1A N1A C1A N2A 169.7(7) . . . . ?
C14A N3A C1A N1A -20(2) . . . . ?
C14A N3A C1A N2A 162.5(10) . . . . ?
C8A N2A C1A N1A 143.6(12) . . . . ?
C8A N2A C1A N3A -39.2(17) . . . . ?
C1A N1A C2A C3A -90.7(14) . . . . ?
Pt1A N1A C2A C3A 84.1(12) . . . . ?
C1A N1A C2A C7A 91.9(14) . . . . ?
Pt1A N1A C2A C7A -93.3(12) . . . . ?
C7A C2A C3A C4A 1.7(18) . . . . ?
N1A C2A C3A C4A -175.6(10) . . . . ?
C2A C3A C4A C5A 1(2) . . . . ?
C3A C4A C5A C6A -2(2) . . . . ?
C3A C4A C5A C5' 175.6(12) . . . . ?
C4A C5A C6A C7A 0(2) . . . . ?
C5' C5A C6A C7A -176.9(13) . . . . ?
C3A C2A C7A C6A -2.8(19) . . . . ?
N1A C2A C7A C6A 174.6(11) . . . . ?
C5A C6A C7A C2A 2(2) . . . . ?
C1A N3A C14A C19A -156.6(12) . . . . ?
C1A N3A C14A C15A 24.8(18) . . . . ?
C15A C14A C19A C18A -1(2) . . . . ?
N3A C14A C19A C18A -179.2(11) . . . . ?
C14A C19A C18A C17A 1(2) . . . . ?
C19A C18A C17A C16A -1.1(19) . . . . ?
C19A C18A C17A C17' 177.7(12) . . . . ?
C18A C17A C16A C15A 0(2) . . . . ?
C17' C17A C16A C15A -178.5(11) . . . . ?
C17A C16A C15A C14A 0.4(18) . . . . ?
C17A C16A C15A Pt1A 179.8(10) . . . . ?
C19A C14A C15A C16A -0.2(17) . . . . ?
N3A C14A C15A C16A 178.3(10) . . . . ?
C19A C14A C15A Pt1A -179.6(9) . . . . ?
N3A C14A C15A Pt1A -1.1(15) . . . . ?
C1A N2A C8A C9A -28.2(18) . . . . ?
C1A N2A C8A C13A 154.2(11) . . . . ?
N2A C8A C9A C10A -177.5(11) . . . . ?
C13A C8A C9A C10A 0.1(19) . . . . ?
C8A C9A C10A C11A -2.2(19) . . . . ?
C13A C12A C11A C10A -6(2) . . . . ?
C13A C12A C11A C11' 179.1(11) . . . . ?
C9A C10A C11A C12A 5(2) . . . . ?
C9A C10A C11A C11' -179.4(11) . . . . ?
C11A C12A C13A C8A 3(2) . . . . ?
C9A C8A C13A C12A -0.6(18) . . . . ?
N2A C8A C13A C12A 177.1(11) . . . . ?
Pt1A O2A C23A C22A 2(2) . . . . ?
Pt1A O2A C23A C24A 179.4(9) . . . . ?
O2A C23A C22A C21A 2(3) . . . . ?
C24A C23A C22A C21A -175.4(15) . . . . ?
Pt1A O1A C21A C22A 3(2) . . . . ?
Pt1A O1A C21A C20A -174.5(7) . . . . ?
C23A C22A C21A O1A -5(3) . . . . ?
C23A C22A C21A C20A 172.7(13) . . . . ?
C2B N1B C1B N3B -176.5(11) . . . . ?
Pt1B N1B C1B N3B 1.4(16) . . . . ?
C2B N1B C1B N2B 6.3(17) . . . . ?
Pt1B N1B C1B N2B -175.7(8) . . . . ?
C14B N3B C1B N1B 29.1(19) . . . . ?
C14B N3B C1B N2B -153.5(11) . . . . ?
C8B N2B C1B N1B -138.4(11) . . . . ?
C8B N2B C1B N3B 44.3(15) . . . . ?
C1B N1B C2B C7B -95.5(13) . . . . ?
Pt1B N1B C2B C7B 86.4(12) . . . . ?
C1B N1B C2B C3B 84.7(14) . . . . ?
Pt1B N1B C2B C3B -93.5(11) . . . . ?
C7B C2B C3B C4B -3.4(17) . . . . ?
N1B C2B C3B C4B 176.4(10) . . . . ?
C2B C3B C4B C5B -1.3(19) . . . . ?
C3B C4B C5B C6B 5(2) . . . . ?
C3B C4B C5B C5" -175.1(11) . . . . ?
C4B C5B C6B C7B -3(2) . . . . ?
C5" C5B C6B C7B 176.5(11) . . . . ?
C3B C2B C7B C6B 4.7(18) . . . . ?
N1B C2B C7B C6B -175.1(10) . . . . ?
C5B C6B C7B C2B -1.4(19) . . . . ?
C1B N3B C14B C19B 153.2(13) . . . . ?
C1B N3B C14B C15B -29.0(18) . . . . ?
C15B C14B C19B C18B 7(2) . . . . ?
N3B C14B C19B C18B -175.0(13) . . . . ?
C14B C19B C18B C17B -4(2) . . . . ?
C19B C18B C17B C16B 1(2) . . . . ?
C19B C18B C17B C17" 178.1(15) . . . . ?
C18B C17B C16B C15B -3(2) . . . . ?
C17" C17B C16B C15B -179.3(13) . . . . ?
C17B C16B C15B C14B 5.5(19) . . . . ?
C17B C16B C15B Pt1B -178.6(11) . . . . ?
C19B C14B C15B C16B -7.6(18) . . . . ?
N3B C14B C15B C16B 174.7(10) . . . . ?
C19B C14B C15B Pt1B 176.5(10) . . . . ?
N3B C14B C15B Pt1B -1.2(16) . . . . ?
C1B N2B C8B C13B 19.9(17) . . . . ?
C1B N2B C8B C9B -164.9(11) . . . . ?
C13B C8B C9B C10B -2.0(17) . . . . ?
N2B C8B C9B C10B -177.3(10) . . . . ?
C8B C9B C10B C11B -1.8(19) . . . . ?
C9B C10B C11B C12B 3(2) . . . . ?
C9B C10B C11B C11" -178.2(11) . . . . ?
C10B C11B C12B C13B -1(2) . . . . ?
C11" C11B C12B C13B -179.4(12) . . . . ?
C9B C8B C13B C12B 4.4(19) . . . . ?
N2B C8B C13B C12B 179.5(11) . . . . ?
C11B C12B C13B C8B -3(2) . . . . ?
Pt1B O2B C23B C22B 0.7(16) . . . . ?
Pt1B O2B C23B C24B -176.1(7) . . . . ?
O2B C23B C22B C21B 1(2) . . . . ?
C24B C23B C22B C21B 177.3(13) . . . . ?
Pt1B O1B C21B C22B 4.1(18) . . . . ?
Pt1B O1B C21B C20B -178.2(7) . . . . ?
C23B C22B C21B O1B -3(2) . . . . ?
C23B C22B C21B C20B 179.3(11) . . . . ?
