# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Complex-11
_database_code_depnum_ccdc_archive 'CCDC 1887641'
loop_
_audit_author_name
_audit_author_address
'Vasudha Thakur'
;Department of Chemistry, University of Delhi, Delhi
India
;
_audit_update_record             
;
2018-12-28 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H29 N3 O2 Pt'
_chemical_formula_sum            'C27 H29 N3 O2 Pt'
_chemical_formula_weight         622.62

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   10.5977(5)
_cell_length_b                   10.9118(5)
_cell_length_c                   11.3038(5)
_cell_angle_alpha                70.094(2)
_cell_angle_beta                 79.697(2)
_cell_angle_gamma                80.099(2)
_cell_volume                     1200.51(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4900
_cell_measurement_theta_min      2.969
_cell_measurement_theta_max      26.370

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.873
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3643
_exptl_absorpt_correction_T_max  0.4101
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 ADVANCE CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20918
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.969
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4900
_reflns_number_gt                4680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'D8 ADVANCE (Bruker)'
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_reduction        'SAINT/XPREP (Bruker)'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+0.3014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4900
_refine_ls_number_parameters     414
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0126
_refine_ls_wR_factor_ref         0.0316
_refine_ls_wR_factor_gt          0.0310
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.24453(2) 0.59278(2) 0.61731(2) 0.02892(3) Uani 1 1 d . . . . .
N1 N 0.29272(15) 0.40710(14) 0.61541(14) 0.0290(3) Uani 1 1 d . . . . .
N2 N 0.40110(18) 0.45698(16) 0.40984(17) 0.0350(4) Uani 1 1 d . . . . .
N3 N 0.3919(2) 0.24156(17) 0.52829(18) 0.0412(4) Uani 1 1 d . . . . .
O1 O 0.17817(15) 0.77560(14) 0.62197(14) 0.0425(3) Uani 1 1 d . . . . .
O2 O 0.21098(15) 0.51953(15) 0.81559(13) 0.0423(3) Uani 1 1 d . . . . .
C1 C 0.35976(18) 0.37061(17) 0.52150(18) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.24217(18) 0.30551(17) 0.72515(17) 0.0295(4) Uani 1 1 d . . . . .
C7 C 0.11052(19) 0.29317(19) 0.74862(18) 0.0336(4) Uani 1 1 d . . . . .
C6 C 0.0672(2) 0.1943(2) 0.8569(2) 0.0422(5) Uani 1 1 d . . . . .
C5 C 0.1500(2) 0.1122(2) 0.9393(2) 0.0478(5) Uani 1 1 d . . . . .
C4 C 0.2793(2) 0.1267(2) 0.9154(2) 0.0449(5) Uani 1 1 d . . . . .
C3 C 0.3257(2) 0.2236(2) 0.8091(2) 0.0374(4) Uani 1 1 d . . . . .
C7' C 0.0167(2) 0.3822(3) 0.6641(2) 0.0488(6) Uani 1 1 d D . . . .
C14 C 0.35225(17) 0.58934(18) 0.35474(18) 0.0292(4) Uani 1 1 d . . . . .
C15 C 0.28218(17) 0.66360(18) 0.42969(18) 0.0298(4) Uani 1 1 d . . . . .
C16 C 0.2402(2) 0.79476(19) 0.3634(2) 0.0404(5) Uani 1 1 d . . . . .
C17 C 0.2641(2) 0.8458(2) 0.2336(2) 0.0457(5) Uani 1 1 d . . . . .
C18 C 0.3323(2) 0.7685(2) 0.1626(2) 0.0423(5) Uani 1 1 d . . . . .
C19 C 0.37824(19) 0.6392(2) 0.22196(19) 0.0350(4) Uani 1 1 d . . . . .
C19' C 0.4563(3) 0.5572(3) 0.1450(2) 0.0480(5) Uani 1 1 d . . . . .
C8 C 0.4171(2) 0.19943(18) 0.4180(2) 0.0380(5) Uani 1 1 d . . . . .
C13 C 0.3182(2) 0.2140(2) 0.3462(2) 0.0476(5) Uani 1 1 d . . . . .
C12 C 0.3484(3) 0.1702(3) 0.2410(3) 0.0631(7) Uani 1 1 d . . . . .
C11 C 0.4693(3) 0.1126(3) 0.2105(3) 0.0662(8) Uani 1 1 d . . . . .
C10 C 0.5649(3) 0.0978(3) 0.2826(3) 0.0608(7) Uani 1 1 d . . . . .
C9 C 0.5393(2) 0.1416(2) 0.3876(2) 0.0463(5) Uani 1 1 d . . . . .
C13' C 0.1845(3) 0.2755(4) 0.3780(4) 0.0716(8) Uani 1 1 d . . . . .
C21 C 0.1278(2) 0.8052(2) 0.7214(2) 0.0470(5) Uani 1 1 d . . . . .
C22 C 0.1205(3) 0.7225(3) 0.8452(3) 0.0574(7) Uani 1 1 d . . . . .
C23 C 0.1644(2) 0.5890(2) 0.8864(2) 0.0449(5) Uani 1 1 d D . . . .
C20 C 0.0706(4) 0.9468(3) 0.6939(4) 0.0779(10) Uani 1 1 d D . . . .
C24 C 0.1575(3) 0.5163(4) 1.0266(3) 0.0675(8) Uani 1 1 d D . . . .
H24C H 0.131(4) 0.435(3) 1.049(3) 0.138(18) Uiso 1 1 d D . . . .
H7A H 0.015(3) 0.472(2) 0.655(3) 0.103(12) Uiso 1 1 d D . . . .
H24A H 0.105(4) 0.556(3) 1.078(3) 0.151(19) Uiso 1 1 d D . . . .
H24B H 0.235(3) 0.498(4) 1.057(3) 0.21(3) Uiso 1 1 d D . . . .
H7B H -0.067(2) 0.363(3) 0.698(3) 0.098(12) Uiso 1 1 d D . . . .
H3 H 0.414(2) 0.233(2) 0.794(2) 0.032(5) Uiso 1 1 d . . . . .
H19A H 0.420(3) 0.479(3) 0.160(3) 0.058(8) Uiso 1 1 d . . . . .
H9 H 0.603(2) 0.139(2) 0.430(2) 0.044(7) Uiso 1 1 d . . . . .
H16 H 0.193(2) 0.848(2) 0.407(2) 0.046(6) Uiso 1 1 d . . . . .
H19C H 0.462(3) 0.598(3) 0.060(3) 0.062(8) Uiso 1 1 d . . . . .
H6 H -0.021(2) 0.185(2) 0.874(2) 0.041(6) Uiso 1 1 d . . . . .
H17 H 0.238(2) 0.934(3) 0.192(2) 0.057(7) Uiso 1 1 d . . . . .
H4 H 0.336(3) 0.073(3) 0.973(3) 0.062(8) Uiso 1 1 d . . . . .
H18 H 0.346(2) 0.803(2) 0.078(3) 0.050(7) Uiso 1 1 d . . . . .
H19B H 0.543(3) 0.535(3) 0.162(3) 0.078(9) Uiso 1 1 d . . . . .
H12 H 0.289(3) 0.172(3) 0.196(3) 0.074(10) Uiso 1 1 d . . . . .
H5 H 0.118(3) 0.042(3) 1.015(3) 0.068(8) Uiso 1 1 d . . . . .
H11 H 0.488(3) 0.086(3) 0.137(3) 0.078(9) Uiso 1 1 d . . . . .
H10 H 0.643(3) 0.063(3) 0.266(3) 0.070(9) Uiso 1 1 d . . . . .
H13A H 0.153(4) 0.244(4) 0.454(4) 0.106(16) Uiso 1 1 d . . . . .
H22 H 0.079(3) 0.759(3) 0.908(3) 0.089(10) Uiso 1 1 d . . . . .
H13B H 0.127(3) 0.273(3) 0.323(3) 0.080(10) Uiso 1 1 d . . . . .
H13C H 0.186(3) 0.370(4) 0.366(3) 0.092(11) Uiso 1 1 d . . . . .
H20B H 0.125(3) 1.001(4) 0.645(3) 0.125(18) Uiso 1 1 d D . . . .
H20C H 0.042(4) 0.969(4) 0.762(3) 0.150(19) Uiso 1 1 d D . . . .
H20A H 0.004(3) 0.954(5) 0.654(4) 0.18(2) Uiso 1 1 d D . . . .
H7C H 0.031(4) 0.378(4) 0.582(2) 0.143(18) Uiso 1 1 d D . . . .
H2A H 0.455(3) 0.425(3) 0.369(3) 0.049(7) Uiso 1 1 d . . . . .
H3A H 0.399(3) 0.190(3) 0.594(3) 0.051(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C15 1.9853(19) . ?
Pt1 N1 2.0090(15) . ?
Pt1 O1 2.0131(14) . ?
Pt1 O2 2.0933(14) . ?
N1 C1 1.308(2) . ?
N1 C2 1.444(2) . ?
N2 C1 1.344(2) . ?
N2 C14 1.410(2) . ?
N2 H2A 0.78(3) . ?
N3 C1 1.370(2) . ?
N3 C8 1.437(3) . ?
N3 H3A 0.77(3) . ?
O1 C21 1.276(3) . ?
O2 C23 1.266(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.394(3) . ?
C7 C6 1.394(3) . ?
C7 C7' 1.491(3) . ?
C6 C5 1.376(3) . ?
C6 H6 0.94(2) . ?
C5 C4 1.374(3) . ?
C5 H5 0.99(3) . ?
C4 C3 1.380(3) . ?
C4 H4 0.94(3) . ?
C3 H3 0.94(2) . ?
C7' H7A 0.94(2) . ?
C7' H7B 0.93(2) . ?
C7' H7C 0.92(2) . ?
C14 C15 1.401(3) . ?
C14 C19 1.404(3) . ?
C15 C16 1.406(3) . ?
C16 C17 1.373(3) . ?
C16 H16 0.91(2) . ?
C17 C18 1.387(3) . ?
C17 H17 0.94(3) . ?
C18 C19 1.384(3) . ?
C18 H18 0.89(3) . ?
C19 C19' 1.504(3) . ?
C19' H19A 0.94(3) . ?
C19' H19C 0.91(3) . ?
C19' H19B 0.95(3) . ?
C8 C9 1.379(3) . ?
C8 C13 1.393(3) . ?
C13 C12 1.394(4) . ?
C13 C13' 1.497(4) . ?
C12 C11 1.366(4) . ?
C12 H12 0.87(3) . ?
C11 C10 1.366(4) . ?
C11 H11 0.94(3) . ?
C10 C9 1.392(4) . ?
C10 H10 0.87(3) . ?
C9 H9 0.89(2) . ?
C13' H13A 0.84(4) . ?
C13' H13B 0.95(4) . ?
C13' H13C 1.00(4) . ?
C21 C22 1.380(4) . ?
C21 C20 1.507(4) . ?
C22 C23 1.392(4) . ?
C22 H22 0.93(4) . ?
C23 C24 1.506(4) . ?
C20 H20B 0.88(2) . ?
C20 H20C 0.88(2) . ?
C20 H20A 0.88(3) . ?
C24 H24C 0.92(3) . ?
C24 H24A 0.90(3) . ?
C24 H24B 0.91(3) . ?

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
C15 Pt1 N1 91.80(7) . . ?
C15 Pt1 O1 89.48(7) . . ?
N1 Pt1 O1 174.43(6) . . ?
C15 Pt1 O2 178.06(6) . . ?
N1 Pt1 O2 88.51(6) . . ?
O1 Pt1 O2 90.39(6) . . ?
C1 N1 C2 117.18(15) . . ?
C1 N1 Pt1 126.02(12) . . ?
C2 N1 Pt1 116.69(11) . . ?
C1 N2 C14 129.00(17) . . ?
C1 N2 H2A 112.7(19) . . ?
C14 N2 H2A 118.0(19) . . ?
C1 N3 C8 122.73(17) . . ?
C1 N3 H3A 118(2) . . ?
C8 N3 H3A 119(2) . . ?
C21 O1 Pt1 125.21(14) . . ?
C23 O2 Pt1 124.38(14) . . ?
N1 C1 N2 122.62(17) . . ?
N1 C1 N3 122.77(17) . . ?
N2 C1 N3 114.60(18) . . ?
C3 C2 C7 120.64(17) . . ?
C3 C2 N1 119.13(17) . . ?
C7 C2 N1 120.19(16) . . ?
C6 C7 C2 117.56(18) . . ?
C6 C7 C7' 119.97(19) . . ?
C2 C7 C7' 122.47(18) . . ?
C5 C6 C7 121.8(2) . . ?
C5 C6 H6 119.7(14) . . ?
C7 C6 H6 118.5(14) . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 119.3(17) . . ?
C6 C5 H5 120.8(17) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.4(17) . . ?
C3 C4 H4 119.6(17) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.6(13) . . ?
C2 C3 H3 120.3(13) . . ?
C7 C7' H7A 113(2) . . ?
C7 C7' H7B 110(2) . . ?
H7A C7' H7B 105.2(19) . . ?
C7 C7' H7C 114(3) . . ?
H7A C7' H7C 105(2) . . ?
H7B C7' H7C 108(2) . . ?
C15 C14 C19 123.39(17) . . ?
C15 C14 N2 121.09(17) . . ?
C19 C14 N2 115.52(17) . . ?
C14 C15 C16 115.53(18) . . ?
C14 C15 Pt1 123.39(13) . . ?
C16 C15 Pt1 121.08(15) . . ?
C17 C16 C15 122.2(2) . . ?
C17 C16 H16 117.9(15) . . ?
C15 C16 H16 119.8(15) . . ?
C16 C17 C18 120.50(19) . . ?
C16 C17 H17 120.7(16) . . ?
C18 C17 H17 118.7(16) . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 120.3(16) . . ?
C17 C18 H18 119.4(16) . . ?
C18 C19 C14 118.08(19) . . ?
C18 C19 C19' 120.1(2) . . ?
C14 C19 C19' 121.80(19) . . ?
C19 C19' H19A 111.1(17) . . ?
C19 C19' H19C 114.2(17) . . ?
H19A C19' H19C 106(2) . . ?
C19 C19' H19B 112.0(19) . . ?
H19A C19' H19B 109(2) . . ?
H19C C19' H19B 104(2) . . ?
C9 C8 C13 121.3(2) . . ?
C9 C8 N3 118.6(2) . . ?
C13 C8 N3 120.1(2) . . ?
C8 C13 C12 117.4(2) . . ?
C8 C13 C13' 122.2(2) . . ?
C12 C13 C13' 120.4(3) . . ?
C11 C12 C13 121.6(3) . . ?
C11 C12 H12 117(2) . . ?
C13 C12 H12 121(2) . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.4(19) . . ?
C12 C11 H11 120.2(19) . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 123(2) . . ?
C9 C10 H10 117(2) . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9 120.2(16) . . ?
C10 C9 H9 120.1(16) . . ?
C13 C13' H13A 114(3) . . ?
C13 C13' H13B 112(2) . . ?
H13A C13' H13B 110(3) . . ?
C13 C13' H13C 109(2) . . ?
H13A C13' H13C 104(4) . . ?
H13B C13' H13C 107(3) . . ?
O1 C21 C22 127.0(2) . . ?
O1 C21 C20 113.4(2) . . ?
C22 C21 C20 119.6(2) . . ?
C21 C22 C23 126.8(2) . . ?
C21 C22 H22 117(2) . . ?
C23 C22 H22 116(2) . . ?
O2 C23 C22 125.7(2) . . ?
O2 C23 C24 114.9(2) . . ?
C22 C23 C24 119.4(2) . . ?
C21 C20 H20B 112(3) . . ?
C21 C20 H20C 113(3) . . ?
H20B C20 H20C 109(2) . . ?
C21 C20 H20A 104(4) . . ?
H20B C20 H20A 109(2) . . ?
H20C C20 H20A 108(2) . . ?
C23 C24 H24C 114(2) . . ?
C23 C24 H24A 117(2) . . ?
H24C C24 H24A 104(2) . . ?
C23 C24 H24B 114(2) . . ?
H24C C24 H24B 103(2) . . ?
H24A C24 H24B 104(2) . . ?

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 C1 N2 173.44(18) . . . . ?
Pt1 N1 C1 N2 -2.7(3) . . . . ?
C2 N1 C1 N3 -5.6(3) . . . . ?
Pt1 N1 C1 N3 178.20(15) . . . . ?
C14 N2 C1 N1 -22.6(3) . . . . ?
C14 N2 C1 N3 156.5(2) . . . . ?
C8 N3 C1 N1 154.2(2) . . . . ?
C8 N3 C1 N2 -24.9(3) . . . . ?
C1 N1 C2 C3 75.3(2) . . . . ?
Pt1 N1 C2 C3 -108.19(17) . . . . ?
C1 N1 C2 C7 -107.0(2) . . . . ?
Pt1 N1 C2 C7 69.5(2) . . . . ?
C3 C2 C7 C6 -1.5(3) . . . . ?
N1 C2 C7 C6 -179.21(18) . . . . ?
C3 C2 C7 C7' 177.5(2) . . . . ?
N1 C2 C7 C7' -0.2(3) . . . . ?
C2 C7 C6 C5 0.8(3) . . . . ?
C7' C7 C6 C5 -178.2(2) . . . . ?
C7 C6 C5 C4 -0.1(4) . . . . ?
C6 C5 C4 C3 0.1(4) . . . . ?
C5 C4 C3 C2 -0.8(3) . . . . ?
C7 C2 C3 C4 1.6(3) . . . . ?
N1 C2 C3 C4 179.27(19) . . . . ?
C1 N2 C14 C15 24.0(3) . . . . ?
C1 N2 C14 C19 -155.7(2) . . . . ?
C19 C14 C15 C16 -1.2(3) . . . . ?
N2 C14 C15 C16 179.21(18) . . . . ?
C19 C14 C15 Pt1 179.62(14) . . . . ?
N2 C14 C15 Pt1 0.0(3) . . . . ?
C14 C15 C16 C17 1.3(3) . . . . ?
Pt1 C15 C16 C17 -179.43(18) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C17 C18 C19 C14 0.8(3) . . . . ?
C17 C18 C19 C19' -177.7(2) . . . . ?
C15 C14 C19 C18 0.1(3) . . . . ?
N2 C14 C19 C18 179.80(19) . . . . ?
C15 C14 C19 C19' 178.6(2) . . . . ?
N2 C14 C19 C19' -1.7(3) . . . . ?
C1 N3 C8 C9 115.9(2) . . . . ?
C1 N3 C8 C13 -65.8(3) . . . . ?
C9 C8 C13 C12 -1.2(3) . . . . ?
N3 C8 C13 C12 -179.4(2) . . . . ?
C9 C8 C13 C13' 179.5(3) . . . . ?
N3 C8 C13 C13' 1.2(4) . . . . ?
C8 C13 C12 C11 1.3(4) . . . . ?
C13' C13 C12 C11 -179.4(3) . . . . ?
C13 C12 C11 C10 -0.7(5) . . . . ?
C12 C11 C10 C9 -0.1(4) . . . . ?
C13 C8 C9 C10 0.5(3) . . . . ?
N3 C8 C9 C10 178.7(2) . . . . ?
C11 C10 C9 C8 0.2(4) . . . . ?
Pt1 O1 C21 C22 7.2(4) . . . . ?
Pt1 O1 C21 C20 -172.1(2) . . . . ?
O1 C21 C22 C23 -1.5(5) . . . . ?
C20 C21 C22 C23 177.8(3) . . . . ?
Pt1 O2 C23 C22 4.3(3) . . . . ?
Pt1 O2 C23 C24 -175.96(18) . . . . ?
C21 C22 C23 O2 -5.0(5) . . . . ?
C21 C22 C23 C24 175.3(3) . . . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.055

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex-17
_database_code_depnum_ccdc_archive 'CCDC 1887643'
loop_
_audit_author_name
_audit_author_address
'Vasudha Thakur'
;Department of Chemistry, University of Delhi, Delhi
India
;
_audit_update_record             
;
2018-12-28 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_Complex-17          
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       2.66 eA-3
RESPONSE: To the best of our knowledge all the atoms have
been accounted properly based on the the synthetic route
and other chemical characterization. The refinement has
completely converged and there is no further indication of
twinning disorder. Both the Highest Peak and Deepest Hole are 
near to Pt1. This could arise due to absorption of X-Rays 
by Heavy Pt atom.
;
_vrf_PLAT910_Complex-17          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note 
RESPONSE: The Theta(Min) is 3.2557 Deg. 
All Reflections with a Theta Value below 3.2557 Deg are Excluded.
;
# end Validation Reply Form
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 Br3 N3 O2 Pt'
_chemical_formula_sum            'C24 H20 Br3 N3 O2 Pt'
_chemical_formula_weight         817.25
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   9.8997(3)
_cell_length_b                   13.5956(4)
_cell_length_c                   18.9893(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.627(2)
_cell_angle_gamma                90
_cell_volume                     2519.82(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.1000
_cell_measurement_theta_min      3.5650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34866
_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         3.569
_diffrn_ambient_temperature      293(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_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2697
_reflns_number_total             5136
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.031
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.2107
_refine_special_details          ?
_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
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C16(H16), C17(H17), C18(H18), C3(H3A), C4(H4), C5(H5), C6(H6),
  C9(H9), C10(H10), C11(H11), C12(H12), C22(H22)
2.b Fitted hexagon refined as free rotating group:
 C15(C16,C17,C18,C19,C14), C2(C3,C4,C5,C6,C7), C8(C9,C10,C11,C12,C13)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49553(6) 0.46475(4) 0.72718(3) 0.0542(3) Uani 1 1 d . . . . .
Br2 Br -0.00034(17) 0.27458(14) 0.46527(10) 0.0793(6) Uani 1 1 d . . . . .
Br3 Br 0.65084(19) 0.36519(15) 0.45136(9) 0.0779(6) Uani 1 1 d . . . . .
Br1 Br 0.4463(3) 0.16756(16) 0.73459(12) 0.1056(7) Uani 1 1 d . . . . .
O1 O 0.6202(10) 0.5599(7) 0.7896(5) 0.059(3) Uani 1 1 d . . . . .
O2 O 0.3695(10) 0.4542(8) 0.8049(5) 0.064(3) Uani 1 1 d . . . . .
N1 N 0.3692(12) 0.3697(8) 0.6679(6) 0.053(3) Uani 1 1 d . . . . .
N3 N 0.4695(12) 0.3720(9) 0.5652(6) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.454083 0.358686 0.520325 0.070 Uiso 1 1 calc R . . . .
N2 N 0.2752(13) 0.2780(10) 0.5660(7) 0.071(4) Uani 1 1 d . . . . .
H2 H 0.202079 0.271211 0.584412 0.085 Uiso 1 1 calc R . . . .
C15 C 0.6208(10) 0.4719(7) 0.6542(4) 0.060(4) Uani 1 1 d . . . . .
C16 C 0.7403(12) 0.5267(8) 0.6713(4) 0.074(5) Uani 1 1 d G . . . .
H16 H 0.759585 0.559035 0.714976 0.089 Uiso 1 1 calc R . . . .
C17 C 0.8311(10) 0.5332(8) 0.6230(6) 0.088(6) Uani 1 1 d G . . . .
H17 H 0.911134 0.569893 0.634388 0.106 Uiso 1 1 calc R . . . .
C18 C 0.8024(10) 0.4850(8) 0.5577(5) 0.073(5) Uani 1 1 d G . . . .
H18 H 0.863148 0.489306 0.525376 0.088 Uiso 1 1 calc R . . . .
C19 C 0.6828(11) 0.4302(7) 0.5406(4) 0.055(4) Uani 1 1 d G . . . .
C14 C 0.5920(9) 0.4237(7) 0.5889(5) 0.060(4) Uani 1 1 d G . . . .
C2 C 0.2643(10) 0.3263(7) 0.7009(5) 0.054(4) Uani 1 1 d . . . . .
C3 C 0.1423(12) 0.3772(7) 0.7000(6) 0.079(5) Uani 1 1 d G . . . .
H3A H 0.128090 0.436929 0.676046 0.095 Uiso 1 1 calc R . . . .
C4 C 0.0415(10) 0.3389(10) 0.7351(6) 0.085(5) Uani 1 1 d G . . . .
H4 H -0.040160 0.372940 0.734513 0.102 Uiso 1 1 calc R . . . .
C5 C 0.0627(13) 0.2496(10) 0.7709(5) 0.088(6) Uani 1 1 d G . . . .
H5 H -0.004759 0.223979 0.794353 0.106 Uiso 1 1 calc R . . . .
C6 C 0.1847(15) 0.1987(7) 0.7717(5) 0.085(6) Uani 1 1 d G . . . .
H6 H 0.198894 0.139006 0.795727 0.102 Uiso 1 1 calc R . . . .
C7 C 0.2855(11) 0.2371(7) 0.7367(5) 0.067(4) Uani 1 1 d G . . . .
C1 C 0.3760(18) 0.3414(10) 0.6006(8) 0.058(4) Uani 1 1 d . . . . .
C8 C 0.2831(11) 0.2259(8) 0.5052(4) 0.059(4) Uani 1 1 d . . . . .
C9 C 0.4038(9) 0.1801(8) 0.4950(6) 0.077(5) Uani 1 1 d G . . . .
H9 H 0.481488 0.184373 0.530005 0.093 Uiso 1 1 calc R . . . .
C10 C 0.4084(12) 0.1278(9) 0.4326(8) 0.116(8) Uani 1 1 d G . . . .
H10 H 0.489210 0.097133 0.425753 0.139 Uiso 1 1 calc R . . . .
C11 C 0.2923(16) 0.1214(9) 0.3803(6) 0.109(8) Uani 1 1 d G . . . .
H11 H 0.295417 0.086409 0.338530 0.131 Uiso 1 1 calc R . . . .
C12 C 0.1716(12) 0.1672(9) 0.3905(5) 0.086(6) Uani 1 1 d G . . . .
H12 H 0.093901 0.162926 0.355559 0.103 Uiso 1 1 calc R . . . .
C13 C 0.1670(9) 0.2195(8) 0.4530(5) 0.063(4) Uani 1 1 d G . . . .
C21 C 0.6005(18) 0.5867(14) 0.8509(8) 0.075(5) Uani 1 1 d . . . . .
C23 C 0.3877(19) 0.5051(16) 0.8635(9) 0.079(5) Uani 1 1 d . . . . .
C22 C 0.4948(19) 0.5647(13) 0.8888(9) 0.077(5) Uani 1 1 d . . . . .
H22 H 0.498074 0.592481 0.933803 0.093 Uiso 1 1 calc R . . . .
C20 C 0.709(2) 0.6626(15) 0.8848(9) 0.101(7) Uani 1 1 d . . . . .
H20A H 0.795736 0.630177 0.898770 0.152 Uiso 1 1 calc GR . . . .
H20B H 0.680774 0.691609 0.926022 0.152 Uiso 1 1 calc GR . . . .
H20C H 0.718648 0.713121 0.850589 0.152 Uiso 1 1 calc GR . . . .
C24 C 0.2831(18) 0.4806(15) 0.9105(9) 0.087(6) Uani 1 1 d . . . . .
H24A H 0.197476 0.511640 0.891693 0.131 Uiso 1 1 calc GR . . . .
H24B H 0.314812 0.504067 0.958037 0.131 Uiso 1 1 calc GR . . . .
H24C H 0.270498 0.410659 0.911462 0.131 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.027(9) . ?
Pt1 O2 2.091(10) . ?
Pt1 N1 2.008(11) . ?
Pt1 C15 2.010(8) . ?
Br2 C13 1.868(9) . ?
Br3 C19 1.891(7) . ?
Br1 C7 1.857(10) . ?
O1 C21 1.265(16) . ?
O2 C23 1.296(19) . ?
N1 C2 1.427(13) . ?
N1 C1 1.346(17) . ?
N3 H3 0.8600 . ?
N3 C14 1.409(13) . ?
N3 C1 1.300(19) . ?
N2 H2 0.8600 . ?
N2 C1 1.396(19) . ?
N2 C8 1.367(14) . ?
C15 C16 1.3900 . ?
C15 C14 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 C14 1.3900 . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3A 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C21 C22 1.40(2) . ?
C21 C20 1.55(2) . ?
C23 C22 1.36(2) . ?
C23 C24 1.51(2) . ?
C22 H22 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
O1 Pt1 O2 90.5(4) . . ?
N1 Pt1 O1 178.3(4) . . ?
N1 Pt1 O2 87.9(4) . . ?
N1 Pt1 C15 92.5(4) . . ?
C15 Pt1 O1 89.2(4) . . ?
C15 Pt1 O2 178.2(4) . . ?
C21 O1 Pt1 123.3(11) . . ?
C23 O2 Pt1 123.7(12) . . ?
C2 N1 Pt1 116.8(8) . . ?
C1 N1 Pt1 126.2(11) . . ?
C1 N1 C2 117.0(12) . . ?
C14 N3 H3 114.9 . . ?
C1 N3 H3 114.9 . . ?
C1 N3 C14 130.1(12) . . ?
C1 N2 H2 117.3 . . ?
C8 N2 H2 117.3 . . ?
C8 N2 C1 125.4(13) . . ?
C16 C15 Pt1 117.7(6) . . ?
C16 C15 C14 120.0 . . ?
C14 C15 Pt1 122.3(6) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 Br3 117.9(6) . . ?
C18 C19 C14 120.0 . . ?
C14 C19 Br3 122.1(6) . . ?
C15 C14 N3 123.9(8) . . ?
C19 C14 N3 116.0(8) . . ?
C19 C14 C15 120.0 . . ?
C3 C2 N1 119.0(9) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 N1 120.9(9) . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 Br1 119.6(7) . . ?
C6 C7 Br1 120.4(7) . . ?
C6 C7 C2 120.0 . . ?
N1 C1 N2 118.6(16) . . ?
N3 C1 N1 123.5(15) . . ?
N3 C1 N2 117.9(13) . . ?
N2 C8 C9 121.4(9) . . ?
N2 C8 C13 118.6(9) . . ?
C9 C8 C13 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 Br2 122.0(6) . . ?
C12 C13 Br2 117.9(6) . . ?
C12 C13 C8 120.0 . . ?
O1 C21 C22 131.0(16) . . ?
O1 C21 C20 111.8(17) . . ?
C22 C21 C20 117.1(14) . . ?
O2 C23 C22 127.7(17) . . ?
O2 C23 C24 112.2(17) . . ?
C22 C23 C24 119.6(16) . . ?
C21 C22 H22 118.2 . . ?
C23 C22 C21 123.6(16) . . ?
C23 C22 H22 118.2 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex-15
_database_code_depnum_ccdc_archive 'CCDC 1887644'
loop_
_audit_author_name
_audit_author_address
'Vasudha Thakur'
;Department of Chemistry, University of Delhi, Delhi
India
;
_audit_update_record             
;
2018-12-28 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 F3 N3 O2 Pt'
_chemical_formula_sum            'C24 H20 F3 N3 O2 Pt'
_chemical_formula_weight         634.52

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   23.5630(5)
_cell_length_b                   5.29830(10)
_cell_length_c                   18.4229(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2299.99(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9667
_cell_measurement_theta_min      3.9400
_cell_measurement_theta_max      28.0480

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.151
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34797
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            29520
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.459
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4706
_reflns_number_gt                4426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXL-2016
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  Wingx-2014
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+2.9321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.988(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4706
_refine_ls_number_parameters     345
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1002(4) 0.0564(17) 0.1267(5) 0.0356(18) Uani 1 1 d . . . . .
C2 C 0.1961(4) 0.1050(16) 0.1549(5) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.2237(5) -0.085(2) 0.1905(8) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.204285 -0.181647 0.224484 0.077 Uiso 1 1 calc R U . . .
C4 C 0.2799(5) -0.134(3) 0.1764(9) 0.079(4) Uani 1 1 d . . . . .
H4 H 0.298355 -0.262468 0.201276 0.095 Uiso 1 1 calc R U . . .
C5 C 0.3088(5) 0.004(3) 0.1264(9) 0.086(5) Uani 1 1 d . . . . .
H5 H 0.346724 -0.031586 0.117006 0.103 Uiso 1 1 calc R U . . .
C6 C 0.2821(5) 0.197(3) 0.0897(8) 0.073(4) Uani 1 1 d . . . . .
H6 H 0.301627 0.292620 0.055523 0.087 Uiso 1 1 calc R U . . .
C7 C 0.2261(4) 0.2433(19) 0.1046(6) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.0192(4) 0.3262(19) 0.1624(5) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.0446(4) 0.4752(19) 0.2139(5) 0.041(2) Uani 1 1 d . . . . .
C16 C 0.0116(4) 0.677(2) 0.2390(7) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.027899 0.790751 0.271168 0.063 Uiso 1 1 calc R U . . .
C17 C -0.0437(6) 0.714(3) 0.2184(8) 0.077(4) Uani 1 1 d . . . . .
H17 H -0.064255 0.847570 0.237798 0.092 Uiso 1 1 calc R U . . .
C18 C -0.0691(5) 0.551(3) 0.1684(8) 0.075(4) Uani 1 1 d . . . . .
H18 H -0.106659 0.571127 0.154148 0.090 Uiso 1 1 calc R U . . .
C19 C -0.0368(5) 0.367(3) 0.1423(7) 0.059(3) Uani 1 1 d . . . . .
C20 C 0.1242(9) 0.932(4) 0.4275(16) 0.125(13) Uani 1 1 d . . . . .
H20A H 0.153617 0.977991 0.461055 0.187 Uiso 1 1 calc R U . . .
H20B H 0.113695 1.076899 0.399212 0.187 Uiso 1 1 calc R U . . .
H20C H 0.091715 0.872437 0.453920 0.187 Uiso 1 1 calc R U . . .
C21 C 0.1460(8) 0.721(3) 0.3765(7) 0.082(4) Uani 1 1 d . . . . .
C22 C 0.1984(9) 0.629(3) 0.3866(7) 0.099(6) Uani 1 1 d . . . . .
H22 H 0.219189 0.693882 0.425219 0.118 Uiso 1 1 calc R U . . .
C23 C 0.2245(6) 0.444(3) 0.3442(8) 0.086(5) Uani 1 1 d . . . . .
C24 C 0.2841(8) 0.358(5) 0.3618(11) 0.138(9) Uani 1 1 d . . . . .
H24A H 0.297767 0.446742 0.403724 0.207 Uiso 1 1 calc R U . . .
H24B H 0.283878 0.179664 0.371698 0.207 Uiso 1 1 calc R U . . .
H24C H 0.308582 0.391227 0.321294 0.207 Uiso 1 1 calc R U . . .
N1 N 0.1378(3) 0.1620(14) 0.1694(4) 0.0355(16) Uani 1 1 d . . . . .
N2 N 0.1147(4) -0.129(2) 0.0790(6) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.142305 -0.226637 0.090528 0.049 Uiso 1 1 calc R U . . .
N3 N 0.0456(3) 0.1199(15) 0.1278(5) 0.0446(19) Uani 1 1 d . . . . .
H3A H 0.023236 0.021312 0.104130 0.053 Uiso 1 1 calc R U . . .
O1 O 0.1082(4) 0.6531(17) 0.3308(5) 0.070(2) Uani 1 1 d . . . . .
O2 O 0.2034(3) 0.3364(17) 0.2898(4) 0.066(2) Uani 1 1 d . . . . .
F1 F 0.1998(3) 0.4298(13) 0.0687(4) 0.072(2) Uani 1 1 d . . . . .
F3 F -0.0596(3) 0.213(2) 0.0911(5) 0.083(2) Uani 1 1 d . . . . .
Pt1 Pt 0.12243(2) 0.40627(5) 0.25016(7) 0.04273(12) Uani 1 1 d . . . . .
C8 C 0.0871(4) -0.1708(17) 0.0115(5) 0.043(2) Uani 1 1 d D . . . .
F2 F 0.1683(10) -0.083(3) -0.0467(12) 0.108(8) Uani 0.509(12) 1 d D . P A 1
C9 C 0.0283(9) -0.262(4) 0.0112(15) 0.073(8) Uani 0.491(12) 1 d D . P A 1
H9 H 0.008162 -0.292859 0.053753 0.088 Uiso 0.491(12) 1 calc R U P A 1
C10 C 0.0043(13) -0.301(6) -0.0589(13) 0.106(9) Uani 0.491(12) 1 d D U P A 1
H10 H -0.032646 -0.360574 -0.063758 0.127 Uiso 0.491(12) 1 calc R U P A 1
C12 C 0.0967(15) -0.181(7) -0.1205(14) 0.115(10) Uani 0.509(12) 1 d D U P A 1
H12 H 0.119793 -0.163289 -0.161137 0.138 Uiso 0.509(12) 1 calc R U P A 1
C13 C 0.1146(14) -0.149(5) -0.0478(15) 0.088(10) Uani 0.509(12) 1 d D . P A 1
F2' F 0.0980(10) 0.251(4) -0.0140(11) 0.108(7) Uani 0.491(12) 1 d D . P A 2
C9' C 0.0774(12) -0.405(4) -0.0128(13) 0.069(7) Uani 0.509(12) 1 d D . P A 2
H9' H 0.088205 -0.543219 0.014925 0.082 Uiso 0.509(12) 1 calc R U P A 2
C10' C 0.0515(17) -0.440(5) -0.0780(15) 0.109(13) Uani 0.509(12) 1 d D . P A 2
H10' H 0.042793 -0.602987 -0.092596 0.130 Uiso 0.509(12) 1 calc R U P A 2
C12' C 0.0537(14) -0.010(5) -0.1002(11) 0.086(10) Uani 0.491(12) 1 d D . P A 2
H12' H 0.046656 0.127311 -0.130234 0.103 Uiso 0.491(12) 1 calc R U P A 2
C13' C 0.0795(12) 0.027(4) -0.0348(12) 0.065(7) Uani 0.491(12) 1 d D . P A 2
C11 C 0.0382(10) -0.246(3) -0.1221(9) 0.114(8) Uani 1 1 d D U . . .
H11 H 0.020457 -0.253826 -0.167132 0.137 Uiso 1 1 calc R U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.310(12) . ?
C1 N3 1.332(12) . ?
C1 N2 1.358(14) . ?
C2 C3 1.365(14) . ?
C2 C7 1.376(14) . ?
C2 N1 1.432(12) . ?
C3 C4 1.375(17) . ?
C4 C5 1.36(2) . ?
C5 C6 1.38(2) . ?
C6 C7 1.371(14) . ?
C7 F1 1.342(12) . ?
C14 C15 1.372(14) . ?
C14 C19 1.386(14) . ?
C14 N3 1.410(12) . ?
C15 C16 1.399(14) . ?
C15 Pt1 1.986(9) . ?
C16 C17 1.370(17) . ?
C17 C18 1.40(2) . ?
C18 C19 1.329(18) . ?
C19 F3 1.357(15) . ?
C20 C21 1.55(2) . ?
C21 O1 1.278(18) . ?
C21 C22 1.34(2) . ?
C22 C23 1.39(2) . ?
C23 O2 1.258(17) . ?
C23 C24 1.51(2) . ?
N1 Pt1 2.005(8) . ?
N2 C8 1.421(14) . ?
O1 Pt1 2.007(8) . ?
O2 Pt1 2.076(8) . ?
C8 C13 1.27(3) . ?
C8 C9' 1.337(17) . ?
C8 C13' 1.36(3) . ?
C8 C9 1.47(2) . ?
F2 C13 1.31(3) . ?
C9 C10 1.42(2) . ?
C10 C11 1.44(2) . ?
C12 C13 1.42(2) . ?
C12 C11 1.42(2) . ?
F2' C13' 1.32(3) . ?
F2' C9' 1.89(3) 1_565 ?
C9' C10' 1.36(2) . ?
C10' C11 1.34(2) . ?
C12' C13' 1.36(2) . ?
C12' C11 1.36(2) . ?

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 C1 N3 122.4(9) . . ?
N1 C1 N2 121.9(8) . . ?
N3 C1 N2 115.7(8) . . ?
C3 C2 C7 118.1(10) . . ?
C3 C2 N1 121.5(10) . . ?
C7 C2 N1 120.4(8) . . ?
C2 C3 C4 120.4(13) . . ?
C5 C4 C3 120.6(13) . . ?
C4 C5 C6 120.2(11) . . ?
C7 C6 C5 118.3(13) . . ?
F1 C7 C6 118.6(11) . . ?
F1 C7 C2 119.1(8) . . ?
C6 C7 C2 122.3(11) . . ?
C15 C14 C19 120.7(10) . . ?
C15 C14 N3 124.5(8) . . ?
C19 C14 N3 114.8(10) . . ?
C14 C15 C16 115.1(9) . . ?
C14 C15 Pt1 122.0(7) . . ?
C16 C15 Pt1 122.9(8) . . ?
C17 C16 C15 123.2(12) . . ?
C16 C17 C18 120.1(12) . . ?
C19 C18 C17 116.5(12) . . ?
C18 C19 F3 117.7(12) . . ?
C18 C19 C14 124.2(14) . . ?
F3 C19 C14 118.0(11) . . ?
O1 C21 C22 129.2(15) . . ?
O1 C21 C20 111.8(18) . . ?
C22 C21 C20 119.0(16) . . ?
C21 C22 C23 125.7(12) . . ?
O2 C23 C22 126.2(15) . . ?
O2 C23 C24 113.6(17) . . ?
C22 C23 C24 120.2(15) . . ?
C1 N1 C2 116.5(8) . . ?
C1 N1 Pt1 126.9(6) . . ?
C2 N1 Pt1 116.6(6) . . ?
C1 N2 C8 124.4(8) . . ?
C1 N3 C14 129.0(8) . . ?
C21 O1 Pt1 123.6(11) . . ?
C23 O2 Pt1 124.3(11) . . ?
C15 Pt1 N1 92.1(3) . . ?
C15 Pt1 O1 88.5(4) . . ?
N1 Pt1 O1 179.2(3) . . ?
C15 Pt1 O2 179.0(4) . . ?
N1 Pt1 O2 88.8(3) . . ?
O1 Pt1 O2 90.6(4) . . ?
C9' C8 C13' 118.8(15) . . ?
C13 C8 N2 120.3(16) . . ?
C9' C8 N2 121.1(13) . . ?
C13' C8 N2 119.1(11) . . ?
C13 C8 C9 120.4(19) . . ?
N2 C8 C9 119.1(14) . . ?
C10 C9 C8 115(2) . . ?
C9 C10 C11 119(2) . . ?
C13 C12 C11 110(3) . . ?
C8 C13 F2 120(2) . . ?
C8 C13 C12 131(3) . . ?
F2 C13 C12 109(3) . . ?
C13' F2' C9' 142(2) . 1_565 ?
C8 C9' C10' 120(2) . . ?
C8 C9' F2' 148.8(19) . 1_545 ?
C11 C10' C9' 122(2) . . ?
C13' C12' C11 121(2) . . ?
F2' C13' C12' 122(2) . . ?
F2' C13' C8 117.8(17) . . ?
C12' C13' C8 120(2) . . ?
C10' C11 C12' 117(2) . . ?
C12 C11 C10 125(2) . . ?

_refine_diff_density_max         0.895
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.072

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex-14
_database_code_depnum_ccdc_archive 'CCDC 1887642'
loop_
_audit_author_name
_audit_author_address
'Vasudha Thakur'
;Department of Chemistry, University of Delhi, Delhi
India
;
_audit_update_record             
;
2018-12-28 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Complex-14          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note 
RESPONSE: The Diffraction Reflection Theta(Min) is 3.3124 Deg. 
All Reflections with a Theta Value below 3.3124 Deg are Excluded.
;
# end Validation Reply Form  

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H35 N3 O2 Pt'
_chemical_formula_sum            'C30 H35 N3 O2 Pt'
_chemical_formula_weight         664.70

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   10.8336(5)
_cell_length_b                   10.9407(6)
_cell_length_c                   12.9074(5)
_cell_angle_alpha                75.575(4)
_cell_angle_beta                 88.599(4)
_cell_angle_gamma                70.372(4)
_cell_volume                     1392.61(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5791
_cell_measurement_theta_min      3.3860
_cell_measurement_theta_max      23.6880

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.068
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.66968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19670
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.312
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5685
_reflns_number_gt                4530
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXL-2016
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  Wingx-2014
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5685
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.64246(2) 0.13225(2) 0.69779(2) 0.05300(12) Uani 1 1 d . . . . .
O1 O 0.4943(5) 0.3064(5) 0.6462(4) 0.0629(13) Uani 1 1 d . . . . .
O2 O 0.6352(5) 0.0904(5) 0.5485(4) 0.0603(12) Uani 1 1 d . . . . .
N1 N 0.7819(5) -0.0467(5) 0.7547(4) 0.0543(14) Uani 1 1 d . . . . .
N2 N 0.8509(6) -0.2552(6) 0.8804(5) 0.0678(17) Uani 1 1 d . . . . .
H2 H 0.884494 -0.297026 0.832690 0.081 Uiso 1 1 calc R U . . .
N3 N 0.6946(5) -0.0744(5) 0.9206(4) 0.0579(14) Uani 1 1 d . . . . .
H3 H 0.662522 -0.129040 0.962557 0.070 Uiso 1 1 calc R U . . .
C1 C 0.7779(6) -0.1224(7) 0.8469(5) 0.0530(16) Uani 1 1 d . . . . .
C2 C 0.8827(6) -0.0998(6) 0.6849(5) 0.0528(17) Uani 1 1 d . . . . .
C3 C 0.8601(7) -0.1791(6) 0.6245(6) 0.0589(18) Uani 1 1 d . . . . .
H3A H 0.783530 -0.200149 0.632026 0.071 Uiso 1 1 calc R U . . .
C4 C 0.9493(9) -0.2281(7) 0.5529(6) 0.074(2) Uani 1 1 d . . . . .
C5 C 1.0597(8) -0.1948(8) 0.5469(7) 0.076(2) Uani 1 1 d . . . . .
H5 H 1.121810 -0.227079 0.500374 0.092 Uiso 1 1 calc R U . . .
C6 C 1.0850(7) -0.1158(8) 0.6061(7) 0.075(2) Uani 1 1 d . . . . .
H6 H 1.162392 -0.096185 0.598454 0.090 Uiso 1 1 calc R U . . .
C7 C 0.9952(7) -0.0651(7) 0.6772(6) 0.0637(19) Uani 1 1 d . . . . .
C4' C 0.9215(10) -0.3100(9) 0.4839(8) 0.112(4) Uani 1 1 d . . . . .
H4'1 H 0.838862 -0.322309 0.500401 0.169 Uiso 1 1 calc R U . . .
H4'2 H 0.917804 -0.263882 0.409640 0.169 Uiso 1 1 calc R U . . .
H4'3 H 0.990033 -0.395984 0.497664 0.169 Uiso 1 1 calc R U . . .
C7' C 1.0176(9) 0.0238(10) 0.7393(8) 0.101(3) Uani 1 1 d . . . . .
H7'1 H 1.100451 0.035787 0.723137 0.151 Uiso 1 1 calc R U . . .
H7'2 H 0.948488 0.109404 0.720238 0.151 Uiso 1 1 calc R U . . .
H7'3 H 1.018507 -0.016250 0.814533 0.151 Uiso 1 1 calc R U . . .
C8 C 0.8750(8) -0.3294(7) 0.9912(6) 0.0633(19) Uani 1 1 d . . . . .
C9 C 0.8066(8) -0.4154(7) 1.0294(6) 0.072(2) Uani 1 1 d . . . . .
H9 H 0.747574 -0.424281 0.983017 0.087 Uiso 1 1 calc R U . . .
C10 C 0.8241(9) -0.4896(7) 1.1364(6) 0.071(2) Uani 1 1 d . . . . .
C11 C 0.9124(9) -0.4748(9) 1.2002(7) 0.080(2) Uani 1 1 d . . . . .
H11 H 0.928779 -0.526391 1.270770 0.095 Uiso 1 1 calc R U . . .
C12 C 0.9792(9) -0.3863(9) 1.1648(7) 0.084(3) Uani 1 1 d . . . . .
H12 H 1.036926 -0.377614 1.212391 0.100 Uiso 1 1 calc R U . . .
C13 C 0.9612(8) -0.3090(8) 1.0580(7) 0.072(2) Uani 1 1 d . . . . .
C10' C 0.7477(11) -0.5811(9) 1.1758(8) 0.111(3) Uani 1 1 d . . . . .
H10A H 0.690845 -0.576824 1.118120 0.167 Uiso 1 1 calc R U . . .
H10B H 0.807102 -0.671444 1.201779 0.167 Uiso 1 1 calc R U . . .
H10C H 0.695980 -0.553878 1.232847 0.167 Uiso 1 1 calc R U . . .
C13' C 1.0285(9) -0.2113(10) 1.0199(8) 0.105(3) Uani 1 1 d . . . . .
H13A H 1.083223 -0.212258 1.077707 0.157 Uiso 1 1 calc R U . . .
H13B H 1.081761 -0.234621 0.962469 0.157 Uiso 1 1 calc R U . . .
H13C H 0.964565 -0.123155 0.994619 0.157 Uiso 1 1 calc R U . . .
C14 C 0.6571(6) 0.0589(7) 0.9331(5) 0.0529(16) Uani 1 1 d . . . . .
C15 C 0.6451(6) 0.1650(7) 0.8431(5) 0.0545(17) Uani 1 1 d . . . . .
C16 C 0.6247(7) 0.2921(8) 0.8626(6) 0.066(2) Uani 1 1 d . . . . .
C17 C 0.6032(9) 0.3056(9) 0.9657(8) 0.089(3) Uani 1 1 d . . . . .
H17 H 0.585442 0.389725 0.978279 0.107 Uiso 1 1 calc R U . . .
C18 C 0.6070(8) 0.1995(9) 1.0500(7) 0.083(2) Uani 1 1 d . . . . .
H18 H 0.588601 0.213520 1.117751 0.100 Uiso 1 1 calc R U . . .
C19 C 0.6376(7) 0.0731(8) 1.0359(6) 0.0614(19) Uani 1 1 d . . . . .
C16' C 0.6334(9) 0.4098(8) 0.7746(7) 0.089(3) Uani 1 1 d . . . . .
H16A H 0.648568 0.384015 0.708235 0.133 Uiso 1 1 calc R U . . .
H16B H 0.552609 0.483968 0.766797 0.133 Uiso 1 1 calc R U . . .
H16C H 0.704563 0.435791 0.792987 0.133 Uiso 1 1 calc R U . . .
C19' C 0.6526(8) -0.0454(8) 1.1319(6) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.674003 -0.126149 1.108181 0.113 Uiso 1 1 calc R U . . .
H19B H 0.721567 -0.053499 1.181196 0.113 Uiso 1 1 calc R U . . .
H19C H 0.571684 -0.031403 1.166959 0.113 Uiso 1 1 calc R U . . .
C20 C 0.3238(8) 0.4833(7) 0.5400(7) 0.078(2) Uani 1 1 d . . . . .
H20A H 0.280460 0.509638 0.469921 0.117 Uiso 1 1 calc R U . . .
H20B H 0.261347 0.476541 0.593315 0.117 Uiso 1 1 calc R U . . .
H20C H 0.360896 0.549237 0.547343 0.117 Uiso 1 1 calc R U . . .
C21 C 0.4321(7) 0.3483(7) 0.5549(6) 0.0623(19) Uani 1 1 d . . . . .
C22 C 0.4562(7) 0.2849(7) 0.4724(6) 0.0627(18) Uani 1 1 d . . . . .
H22 H 0.401920 0.328808 0.410097 0.075 Uiso 1 1 calc R U . . .
C23 C 0.5516(7) 0.1641(7) 0.4723(5) 0.0582(17) Uani 1 1 d . . . . .
C24 C 0.5606(8) 0.1111(8) 0.3753(6) 0.080(2) Uani 1 1 d . . . . .
H24A H 0.493908 0.172893 0.321589 0.121 Uiso 1 1 calc R U . . .
H24B H 0.645520 0.100711 0.347590 0.121 Uiso 1 1 calc R U . . .
H24C H 0.548019 0.025685 0.394279 0.121 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C15 1.998(7) . ?
Pt1 N1 2.001(5) . ?
Pt1 O1 2.004(4) . ?
Pt1 O2 2.098(4) . ?
O1 C21 1.270(8) . ?
O2 C23 1.263(8) . ?
N1 C1 1.278(8) . ?
N1 C2 1.459(8) . ?
N2 C1 1.362(8) . ?
N2 C8 1.439(8) . ?
N2 H2 0.8600 . ?
N3 C1 1.373(8) . ?
N3 C14 1.427(8) . ?
N3 H3 0.8600 . ?
C2 C3 1.381(9) . ?
C2 C7 1.387(10) . ?
C3 C4 1.390(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.358(12) . ?
C4 C4' 1.510(11) . ?
C5 C6 1.379(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(10) . ?
C6 H6 0.9300 . ?
C7 C7' 1.484(11) . ?
C4' H4'1 0.9600 . ?
C4' H4'2 0.9600 . ?
C4' H4'3 0.9600 . ?
C7' H7'1 0.9600 . ?
C7' H7'2 0.9600 . ?
C7' H7'3 0.9600 . ?
C8 C9 1.377(11) . ?
C8 C13 1.393(11) . ?
C9 C10 1.399(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.351(11) . ?
C10 C10' 1.493(12) . ?
C11 C12 1.380(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(11) . ?
C12 H12 0.9300 . ?
C13 C13' 1.470(12) . ?
C10' H10A 0.9600 . ?
C10' H10B 0.9600 . ?
C10' H10C 0.9600 . ?
C13' H13A 0.9600 . ?
C13' H13B 0.9600 . ?
C13' H13C 0.9600 . ?
C14 C19 1.377(9) . ?
C14 C15 1.396(9) . ?
C15 C16 1.418(10) . ?
C16 C17 1.381(11) . ?
C16 C16' 1.518(11) . ?
C17 C18 1.369(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(11) . ?
C18 H18 0.9300 . ?
C19 C19' 1.520(10) . ?
C16' H16A 0.9600 . ?
C16' H16B 0.9600 . ?
C16' H16C 0.9600 . ?
C19' H19A 0.9600 . ?
C19' H19B 0.9600 . ?
C19' H19C 0.9600 . ?
C20 C21 1.517(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.384(10) . ?
C22 C23 1.378(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.494(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
C15 Pt1 N1 88.5(2) . . ?
C15 Pt1 O1 90.4(2) . . ?
N1 Pt1 O1 176.2(2) . . ?
C15 Pt1 O2 177.1(2) . . ?
N1 Pt1 O2 90.5(2) . . ?
O1 Pt1 O2 90.39(19) . . ?
C21 O1 Pt1 125.6(5) . . ?
C23 O2 Pt1 124.0(4) . . ?
C1 N1 C2 118.4(5) . . ?
C1 N1 Pt1 121.8(4) . . ?
C2 N1 Pt1 119.4(4) . . ?
C1 N2 C8 123.7(6) . . ?
C1 N2 H2 118.1 . . ?
C8 N2 H2 118.1 . . ?
C1 N3 C14 125.1(6) . . ?
C1 N3 H3 117.5 . . ?
C14 N3 H3 117.5 . . ?
N1 C1 N2 124.6(6) . . ?
N1 C1 N3 121.3(6) . . ?
N2 C1 N3 114.1(6) . . ?
C3 C2 C7 121.9(7) . . ?
C3 C2 N1 118.5(6) . . ?
C7 C2 N1 119.6(7) . . ?
C2 C3 C4 121.5(7) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 116.1(8) . . ?
C5 C4 C4' 122.6(8) . . ?
C3 C4 C4' 121.2(9) . . ?
C4 C5 C6 123.7(8) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C7 120.4(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 116.4(8) . . ?
C2 C7 C7' 122.0(7) . . ?
C6 C7 C7' 121.6(8) . . ?
C4 C4' H4'1 109.5 . . ?
C4 C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
C4 C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
C7 C7' H7'1 109.5 . . ?
C7 C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C7 C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
C9 C8 C13 121.7(7) . . ?
C9 C8 N2 118.2(7) . . ?
C13 C8 N2 120.0(7) . . ?
C8 C9 C10 121.2(8) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 117.1(8) . . ?
C11 C10 C10' 122.8(8) . . ?
C9 C10 C10' 120.1(8) . . ?
C10 C11 C12 122.7(8) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 121.0(9) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 116.1(8) . . ?
C8 C13 C13' 122.3(8) . . ?
C12 C13 C13' 121.6(8) . . ?
C10 C10' H10A 109.5 . . ?
C10 C10' H10B 109.5 . . ?
H10A C10' H10B 109.5 . . ?
C10 C10' H10C 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
C13 C13' H13A 109.5 . . ?
C13 C13' H13B 109.5 . . ?
H13A C13' H13B 109.5 . . ?
C13 C13' H13C 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C19 C14 C15 124.3(7) . . ?
C19 C14 N3 116.5(6) . . ?
C15 C14 N3 119.3(6) . . ?
C14 C15 C16 116.4(6) . . ?
C14 C15 Pt1 118.7(5) . . ?
C16 C15 Pt1 124.7(5) . . ?
C17 C16 C15 118.5(7) . . ?
C17 C16 C16' 119.9(8) . . ?
C15 C16 C16' 121.5(7) . . ?
C18 C17 C16 122.3(8) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C17 120.8(8) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C14 117.3(7) . . ?
C18 C19 C19' 120.1(7) . . ?
C14 C19 C19' 122.6(7) . . ?
C16 C16' H16A 109.5 . . ?
C16 C16' H16B 109.5 . . ?
H16A C16' H16B 109.5 . . ?
C16 C16' H16C 109.5 . . ?
H16A C16' H16C 109.5 . . ?
H16B C16' H16C 109.5 . . ?
C19 C19' H19A 109.5 . . ?
C19 C19' H19B 109.5 . . ?
H19A C19' H19B 109.5 . . ?
C19 C19' H19C 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 126.6(6) . . ?
O1 C21 C20 113.3(6) . . ?
C22 C21 C20 120.1(6) . . ?
C23 C22 C21 127.3(7) . . ?
C23 C22 H22 116.4 . . ?
C21 C22 H22 116.4 . . ?
O2 C23 C22 125.9(7) . . ?
O2 C23 C24 114.9(6) . . ?
C22 C23 C24 119.2(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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 C1 N2 -8.3(11) . . . . ?
Pt1 N1 C1 N2 164.5(5) . . . . ?
C2 N1 C1 N3 173.2(6) . . . . ?
Pt1 N1 C1 N3 -14.0(9) . . . . ?
C8 N2 C1 N1 161.3(7) . . . . ?
C8 N2 C1 N3 -20.2(10) . . . . ?
C14 N3 C1 N1 -33.3(10) . . . . ?
C14 N3 C1 N2 148.0(6) . . . . ?
C1 N1 C2 C3 82.4(8) . . . . ?
Pt1 N1 C2 C3 -90.5(6) . . . . ?
C1 N1 C2 C7 -100.3(7) . . . . ?
Pt1 N1 C2 C7 86.7(7) . . . . ?
C7 C2 C3 C4 -0.1(10) . . . . ?
N1 C2 C3 C4 177.1(6) . . . . ?
C2 C3 C4 C5 0.8(11) . . . . ?
C2 C3 C4 C4' -177.5(7) . . . . ?
C3 C4 C5 C6 -0.8(12) . . . . ?
C4' C4 C5 C6 177.4(8) . . . . ?
C4 C5 C6 C7 0.1(12) . . . . ?
C3 C2 C7 C6 -0.6(10) . . . . ?
N1 C2 C7 C6 -177.8(6) . . . . ?
C3 C2 C7 C7' 177.9(7) . . . . ?
N1 C2 C7 C7' 0.7(10) . . . . ?
C5 C6 C7 C2 0.6(11) . . . . ?
C5 C6 C7 C7' -178.0(8) . . . . ?
C1 N2 C8 C9 104.1(9) . . . . ?
C1 N2 C8 C13 -73.1(9) . . . . ?
C13 C8 C9 C10 -2.2(12) . . . . ?
N2 C8 C9 C10 -179.3(6) . . . . ?
C8 C9 C10 C11 -1.0(12) . . . . ?
C8 C9 C10 C10' 179.4(8) . . . . ?
C9 C10 C11 C12 3.1(12) . . . . ?
C10' C10 C11 C12 -177.4(9) . . . . ?
C10 C11 C12 C13 -2.0(13) . . . . ?
C9 C8 C13 C12 3.2(11) . . . . ?
N2 C8 C13 C12 -179.7(7) . . . . ?
C9 C8 C13 C13' -176.1(8) . . . . ?
N2 C8 C13 C13' 1.0(12) . . . . ?
C11 C12 C13 C8 -1.2(12) . . . . ?
C11 C12 C13 C13' 178.1(8) . . . . ?
C1 N3 C14 C19 -145.6(7) . . . . ?
C1 N3 C14 C15 33.1(9) . . . . ?
C19 C14 C15 C16 6.6(10) . . . . ?
N3 C14 C15 C16 -171.9(6) . . . . ?
C19 C14 C15 Pt1 -168.3(5) . . . . ?
N3 C14 C15 Pt1 13.2(8) . . . . ?
C14 C15 C16 C17 -7.3(10) . . . . ?
Pt1 C15 C16 C17 167.3(6) . . . . ?
C14 C15 C16 C16' 169.4(7) . . . . ?
Pt1 C15 C16 C16' -16.0(10) . . . . ?
C15 C16 C17 C18 3.2(13) . . . . ?
C16' C16 C17 C18 -173.6(8) . . . . ?
C16 C17 C18 C19 2.5(14) . . . . ?
C17 C18 C19 C14 -3.5(12) . . . . ?
C17 C18 C19 C19' 174.9(8) . . . . ?
C15 C14 C19 C18 -1.2(11) . . . . ?
N3 C14 C19 C18 177.3(7) . . . . ?
C15 C14 C19 C19' -179.6(6) . . . . ?
N3 C14 C19 C19' -1.0(10) . . . . ?
Pt1 O1 C21 C22 -2.1(12) . . . . ?
Pt1 O1 C21 C20 179.2(5) . . . . ?
O1 C21 C22 C23 0.2(14) . . . . ?
C20 C21 C22 C23 178.8(7) . . . . ?
Pt1 O2 C23 C22 2.8(11) . . . . ?
Pt1 O2 C23 C24 -177.0(5) . . . . ?
C21 C22 C23 O2 -0.7(13) . . . . ?
C21 C22 C23 C24 179.1(8) . . . . ?

_refine_diff_density_max         1.683
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.127

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex-16
_database_code_depnum_ccdc_archive 'CCDC 1887645'
loop_
_audit_author_name
_audit_author_address
'Vasudha Thakur'
;Department of Chemistry, University of Delhi, Delhi
India
;
_audit_update_record             
;
2018-12-28 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Complex-16          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note 
RESPONSE: The Diffraction Reflection Theta(Min) is 3.5945 Deg. 
All Reflections with a Theta Value below 3.5945 Deg are Excluded.
;
# end Validation Reply Form  

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 Cl3 N3 O2 Pt'
_chemical_formula_sum            'C24 H20 Cl3 N3 O2 Pt'
_chemical_formula_weight         683.87

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6602(3)
_cell_length_b                   13.4897(4)
_cell_length_c                   18.9814(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.169(3)
_cell_angle_gamma                90
_cell_volume                     2441.92(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8157
_cell_measurement_theta_min      3.5720
_cell_measurement_theta_max      27.4150

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    6.101
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20417
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            33882
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.595
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4974
_reflns_number_gt                3950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXL-2016
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Olex2
_computing_publication_material  Wingx-2014
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+3.5178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4974
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.49894(3) 0.03240(2) 0.27361(2) 0.04506(12) Uani 1 1 d . . . . .
Cl1 Cl 0.5566(3) 0.32631(18) 0.26291(15) 0.0931(8) Uani 1 1 d . . . . .
Cl2 Cl 0.9970(2) 0.22478(16) 0.52736(13) 0.0706(6) Uani 1 1 d . . . . .
Cl3 Cl 0.3486(2) 0.12833(17) 0.54416(11) 0.0685(6) Uani 1 1 d . . . . .
O2 O 0.6283(5) 0.0404(4) 0.1958(3) 0.0567(13) Uani 1 1 d . . . . .
O1 O 0.3758(6) -0.0653(4) 0.2124(3) 0.0625(14) Uani 1 1 d . . . . .
N1 N 0.6260(6) 0.1301(4) 0.3315(3) 0.0432(13) Uani 1 1 d . . . . .
N2 N 0.7244(7) 0.2213(5) 0.4300(3) 0.0604(17) Uani 1 1 d . . . . .
H2 H 0.796225 0.231339 0.409376 0.072 Uiso 1 1 calc R U . . .
N3 N 0.5257(6) 0.1277(4) 0.4349(3) 0.0493(14) Uani 1 1 d . . . . .
H3 H 0.540895 0.143857 0.479261 0.059 Uiso 1 1 calc R U . . .
C1 C 0.6239(8) 0.1587(5) 0.3961(4) 0.0482(17) Uani 1 1 d . . . . .
C2 C 0.7315(8) 0.1742(5) 0.2958(3) 0.0494(17) Uani 1 1 d . . . . .
C3 C 0.8585(9) 0.1245(7) 0.2959(5) 0.071(2) Uani 1 1 d . . . . .
H3A H 0.877341 0.065563 0.321116 0.085 Uiso 1 1 calc R U . . .
C4 C 0.9556(10) 0.1647(8) 0.2579(5) 0.080(3) Uani 1 1 d . . . . .
H4 H 1.039555 0.131514 0.256570 0.096 Uiso 1 1 calc R U . . .
C5 C 0.9306(11) 0.2515(8) 0.2225(5) 0.081(3) Uani 1 1 d . . . . .
H5 H 0.998690 0.277819 0.198327 0.097 Uiso 1 1 calc R U . . .
C6 C 0.8086(12) 0.3007(7) 0.2215(5) 0.077(3) Uani 1 1 d . . . . .
H6 H 0.791380 0.359002 0.195413 0.093 Uiso 1 1 calc R U . . .
C7 C 0.7079(9) 0.2629(5) 0.2602(4) 0.0577(19) Uani 1 1 d . . . . .
C8 C 0.7226(8) 0.2717(5) 0.4955(4) 0.0493(17) Uani 1 1 d . . . . .
C9 C 0.6032(9) 0.3194(6) 0.5095(5) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.522234 0.319535 0.475678 0.080 Uiso 1 1 calc R U . . .
C10 C 0.6051(10) 0.3665(7) 0.5735(6) 0.084(3) Uani 1 1 d . . . . .
H10 H 0.524268 0.397282 0.583457 0.101 Uiso 1 1 calc R U . . .
C11 C 0.7235(12) 0.3688(8) 0.6225(5) 0.090(3) Uani 1 1 d . . . . .
H11 H 0.722903 0.400238 0.666022 0.108 Uiso 1 1 calc R U . . .
C12 C 0.8424(10) 0.3257(7) 0.6084(4) 0.075(3) Uani 1 1 d . . . . .
H12 H 0.924300 0.329276 0.641536 0.090 Uiso 1 1 calc R U . . .
C13 C 0.8416(8) 0.2769(5) 0.5452(4) 0.0525(18) Uani 1 1 d . . . . .
C14 C 0.4030(7) 0.0731(5) 0.4129(4) 0.0430(15) Uani 1 1 d . . . . .
C15 C 0.3761(7) 0.0260(4) 0.3473(4) 0.0402(15) Uani 1 1 d . . . . .
C16 C 0.2493(9) -0.0274(5) 0.3346(5) 0.061(2) Uani 1 1 d . . . . .
H16 H 0.224959 -0.059655 0.291106 0.073 Uiso 1 1 calc R U . . .
C17 C 0.1597(9) -0.0336(6) 0.3846(5) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.077262 -0.069976 0.373704 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1889(9) 0.0120(6) 0.4490(5) 0.064(2) Uani 1 1 d . . . . .
H18 H 0.129138 0.006662 0.482670 0.077 Uiso 1 1 calc R U . . .
C19 C 0.3101(7) 0.0662(5) 0.4622(4) 0.0486(17) Uani 1 1 d . . . . .
C23 C 0.6079(10) -0.0086(6) 0.1366(4) 0.063(2) Uani 1 1 d . . . . .
C22 C 0.5011(9) -0.0753(6) 0.1162(4) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.501419 -0.107557 0.072892 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3956(9) -0.0988(6) 0.1524(4) 0.064(2) Uani 1 1 d . . . . .
C24 C 0.7150(12) 0.0153(8) 0.0887(6) 0.088(3) Uani 1 1 d . . . . .
H24A H 0.695152 -0.022971 0.045589 0.132 Uiso 1 1 calc R U . . .
H24B H 0.710433 0.084613 0.077099 0.132 Uiso 1 1 calc R U . . .
H24C H 0.807226 -0.000637 0.112975 0.132 Uiso 1 1 calc R U . . .
C20 C 0.2844(10) -0.1719(8) 0.1199(6) 0.097(3) Uani 1 1 d . . . . .
H20A H 0.305259 -0.194438 0.074777 0.145 Uiso 1 1 calc R U . . .
H20B H 0.283198 -0.227539 0.151377 0.145 Uiso 1 1 calc R U . . .
H20C H 0.194331 -0.140176 0.112981 0.145 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C15 1.975(7) . ?
Pt1 N1 2.005(5) . ?
Pt1 O1 2.016(5) . ?
Pt1 O2 2.083(5) . ?
Cl1 C7 1.701(9) . ?
Cl2 C13 1.739(8) . ?
Cl3 C19 1.754(8) . ?
O2 C23 1.293(9) . ?
O1 C21 1.268(9) . ?
N1 C1 1.289(8) . ?
N1 C2 1.439(9) . ?
N2 C1 1.368(9) . ?
N2 C8 1.420(9) . ?
N2 H2 0.8600 . ?
N3 C1 1.356(9) . ?
N3 C14 1.401(8) . ?
N3 H3 0.8600 . ?
C2 C7 1.376(10) . ?
C2 C3 1.398(11) . ?
C3 C4 1.383(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.353(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.350(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.405(12) . ?
C6 H6 0.9300 . ?
C8 C13 1.367(10) . ?
C8 C9 1.383(11) . ?
C9 C10 1.368(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.354(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.352(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(11) . ?
C12 H12 0.9300 . ?
C14 C15 1.385(10) . ?
C14 C19 1.399(10) . ?
C15 C16 1.408(10) . ?
C16 C17 1.385(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(11) . ?
C18 H18 0.9300 . ?
C23 C22 1.376(12) . ?
C23 C24 1.518(13) . ?
C22 C21 1.356(11) . ?
C22 H22 0.9300 . ?
C21 C20 1.516(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
C15 Pt1 N1 91.4(2) . . ?
C15 Pt1 O1 90.8(3) . . ?
N1 Pt1 O1 177.8(2) . . ?
C15 Pt1 O2 179.5(2) . . ?
N1 Pt1 O2 88.3(2) . . ?
O1 Pt1 O2 89.5(2) . . ?
C23 O2 Pt1 124.4(5) . . ?
C21 O1 Pt1 126.2(6) . . ?
C1 N1 C2 116.3(6) . . ?
C1 N1 Pt1 128.1(5) . . ?
C2 N1 Pt1 115.6(4) . . ?
C1 N2 C8 126.9(7) . . ?
C1 N2 H2 116.5 . . ?
C8 N2 H2 116.5 . . ?
C1 N3 C14 129.2(6) . . ?
C1 N3 H3 115.4 . . ?
C14 N3 H3 115.4 . . ?
N1 C1 N3 122.9(6) . . ?
N1 C1 N2 121.0(7) . . ?
N3 C1 N2 116.2(6) . . ?
C7 C2 C3 119.7(7) . . ?
C7 C2 N1 121.1(7) . . ?
C3 C2 N1 119.2(7) . . ?
C4 C3 C2 118.6(9) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C5 C4 C3 121.1(10) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 121.3(9) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.4(9) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 119.9(8) . . ?
C2 C7 Cl1 119.9(6) . . ?
C6 C7 Cl1 120.2(7) . . ?
C13 C8 C9 118.6(7) . . ?
C13 C8 N2 120.2(7) . . ?
C9 C8 N2 121.2(7) . . ?
C10 C9 C8 119.6(8) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.7(9) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.4(9) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.6(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 121.1(8) . . ?
C8 C13 Cl2 120.1(6) . . ?
C12 C13 Cl2 118.8(7) . . ?
C15 C14 C19 121.5(6) . . ?
C15 C14 N3 122.5(6) . . ?
C19 C14 N3 116.0(6) . . ?
C14 C15 C16 115.0(7) . . ?
C14 C15 Pt1 124.6(5) . . ?
C16 C15 Pt1 120.3(6) . . ?
C17 C16 C15 122.4(8) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C16 121.8(8) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 117.1(8) . . ?
C17 C18 H18 121.4 . . ?
C19 C18 H18 121.4 . . ?
C18 C19 C14 122.3(7) . . ?
C18 C19 Cl3 118.1(6) . . ?
C14 C19 Cl3 119.6(5) . . ?
O2 C23 C22 125.7(8) . . ?
O2 C23 C24 112.9(8) . . ?
C22 C23 C24 121.5(8) . . ?
C21 C22 C23 126.9(8) . . ?
C21 C22 H22 116.6 . . ?
C23 C22 H22 116.6 . . ?
O1 C21 C22 127.3(8) . . ?
O1 C21 C20 113.5(8) . . ?
C22 C21 C20 119.2(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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 C1 N3 176.2(6) . . . . ?
Pt1 N1 C1 N3 -3.1(10) . . . . ?
C2 N1 C1 N2 -5.1(10) . . . . ?
Pt1 N1 C1 N2 175.6(5) . . . . ?
C14 N3 C1 N1 -9.0(11) . . . . ?
C14 N3 C1 N2 172.3(7) . . . . ?
C8 N2 C1 N1 168.6(7) . . . . ?
C8 N2 C1 N3 -12.7(11) . . . . ?
C1 N1 C2 C7 -86.4(8) . . . . ?
Pt1 N1 C2 C7 93.0(7) . . . . ?
C1 N1 C2 C3 95.3(8) . . . . ?
Pt1 N1 C2 C3 -85.3(7) . . . . ?
C7 C2 C3 C4 -2.2(12) . . . . ?
N1 C2 C3 C4 176.2(7) . . . . ?
C2 C3 C4 C5 1.6(13) . . . . ?
C3 C4 C5 C6 -1.7(14) . . . . ?
C4 C5 C6 C7 2.5(14) . . . . ?
C3 C2 C7 C6 3.0(11) . . . . ?
N1 C2 C7 C6 -175.3(7) . . . . ?
C3 C2 C7 Cl1 -177.3(6) . . . . ?
N1 C2 C7 Cl1 4.4(9) . . . . ?
C5 C6 C7 C2 -3.1(12) . . . . ?
C5 C6 C7 Cl1 177.2(6) . . . . ?
C1 N2 C8 C13 137.5(8) . . . . ?
C1 N2 C8 C9 -45.0(12) . . . . ?
C13 C8 C9 C10 -2.9(12) . . . . ?
N2 C8 C9 C10 179.5(8) . . . . ?
C8 C9 C10 C11 1.6(14) . . . . ?
C9 C10 C11 C12 1.0(16) . . . . ?
C10 C11 C12 C13 -2.1(15) . . . . ?
C9 C8 C13 C12 1.9(11) . . . . ?
N2 C8 C13 C12 179.4(8) . . . . ?
C9 C8 C13 Cl2 -175.8(6) . . . . ?
N2 C8 C13 Cl2 1.7(10) . . . . ?
C11 C12 C13 C8 0.6(13) . . . . ?
C11 C12 C13 Cl2 178.4(7) . . . . ?
C1 N3 C14 C15 12.1(11) . . . . ?
C1 N3 C14 C19 -169.7(7) . . . . ?
C19 C14 C15 C16 0.5(9) . . . . ?
N3 C14 C15 C16 178.6(6) . . . . ?
C19 C14 C15 Pt1 179.2(5) . . . . ?
N3 C14 C15 Pt1 -2.7(9) . . . . ?
C14 C15 C16 C17 -1.0(10) . . . . ?
Pt1 C15 C16 C17 -179.8(6) . . . . ?
C15 C16 C17 C18 0.2(13) . . . . ?
C16 C17 C18 C19 1.2(13) . . . . ?
C17 C18 C19 C14 -1.7(12) . . . . ?
C17 C18 C19 Cl3 178.6(6) . . . . ?
C15 C14 C19 C18 0.9(11) . . . . ?
N3 C14 C19 C18 -177.4(7) . . . . ?
C15 C14 C19 Cl3 -179.4(5) . . . . ?
N3 C14 C19 Cl3 2.4(8) . . . . ?
Pt1 O2 C23 C22 -1.8(12) . . . . ?
Pt1 O2 C23 C24 177.4(6) . . . . ?
O2 C23 C22 C21 2.8(15) . . . . ?
C24 C23 C22 C21 -176.3(9) . . . . ?
Pt1 O1 C21 C22 -1.2(13) . . . . ?
Pt1 O1 C21 C20 179.6(6) . . . . ?
C23 C22 C21 O1 -1.1(15) . . . . ?
C23 C22 C21 C20 178.0(9) . . . . ?

_refine_diff_density_max         2.406
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.133

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex-18
_database_code_depnum_ccdc_archive 'CCDC 1887648'
loop_
_audit_author_name
_audit_author_address
'Vasudha Thakur'
;Department of Chemistry, University of Delhi, Delhi
India
;
_audit_update_record             
;
2018-12-28 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 F3 N3 O2 Pt'
_chemical_formula_sum            'C24 H20 F3 N3 O2 Pt'
_chemical_formula_weight         634.52

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'
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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2195(4)
_cell_length_b                   10.2608(5)
_cell_length_c                   21.3421(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.459(3)
_cell_angle_gamma                90
_cell_volume                     2237.87(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8140
_cell_measurement_theta_min      3.4790
_cell_measurement_theta_max      28.4730

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    6.322
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.12612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29916
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.391
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4562
_reflns_number_gt                3946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXL-2016
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Olex2
_computing_publication_material  Wingx-2014
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+1.8198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4562
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6901(5) 0.1113(6) 1.0683(3) 0.0422(13) Uani 1 1 d . . . . .
C2 C 0.7364(5) -0.1094(6) 1.0597(2) 0.0386(13) Uani 1 1 d . . . . .
C3 C 0.6215(6) -0.1799(7) 1.0659(3) 0.0483(15) Uani 1 1 d . . . . .
C4 C 0.6240(7) -0.3005(7) 1.0929(3) 0.0564(17) Uani 1 1 d . . . . .
C5 C 0.7404(7) -0.3498(6) 1.1126(3) 0.0578(17) Uani 1 1 d . . . . .
C6 C 0.8547(7) -0.2857(8) 1.1069(3) 0.0595(18) Uani 1 1 d . . . . .
C7 C 0.8529(6) -0.1645(8) 1.0798(3) 0.0528(16) Uani 1 1 d . . . . .
C14 C 0.6938(5) 0.2908(6) 0.9903(2) 0.0401(13) Uani 1 1 d . . . . .
C19 C 0.6635(6) 0.4212(7) 0.9858(3) 0.0495(15) Uani 1 1 d . . . . .
C18 C 0.6846(7) 0.4902(8) 0.9317(3) 0.0603(18) Uani 1 1 d . . . . .
C17 C 0.7340(7) 0.4232(8) 0.8822(3) 0.0622(18) Uani 1 1 d . . . . .
C16 C 0.7619(6) 0.2944(8) 0.8845(3) 0.0536(17) Uani 1 1 d . . . . .
C15 C 0.7431(5) 0.2211(6) 0.9396(2) 0.0396(13) Uani 1 1 d . . . . .
C8 C 0.5796(5) 0.1685(6) 1.1668(2) 0.0414(13) Uani 1 1 d . . . . .
C9 C 0.4488(7) 0.1631(7) 1.1579(3) 0.0624(18) Uani 1 1 d . . . . .
C10 C 0.3675(7) 0.2345(8) 1.1961(4) 0.066(2) Uani 1 1 d . . . . .
C11 C 0.4201(7) 0.3086(7) 1.2410(3) 0.0574(18) Uani 1 1 d . . . . .
C12 C 0.5491(9) 0.3155(10) 1.2508(4) 0.087(3) Uani 1 1 d . . . . .
C13 C 0.6303(8) 0.2442(9) 1.2123(4) 0.075(2) Uani 1 1 d . . . . .
C23 C 0.9388(6) -0.2078(7) 0.9092(3) 0.0584(18) Uani 1 1 d . . . . .
C22 C 0.9779(7) -0.1486(10) 0.8535(4) 0.067(2) Uani 1 1 d . . . . .
C21 C 0.9360(7) -0.0349(8) 0.8284(3) 0.063(2) Uani 1 1 d . . . . .
C24 C 0.9919(7) -0.3375(7) 0.9290(4) 0.076(2) Uani 1 1 d . . . . .
H24A H 1.051563 -0.368722 0.897865 0.114 Uiso 1 1 calc R U . . .
H24B H 1.037013 -0.328670 0.968352 0.114 Uiso 1 1 calc R U . . .
H24C H 0.921110 -0.398245 0.933314 0.114 Uiso 1 1 calc R U . . .
C20 C 0.9813(10) 0.0072(10) 0.7640(4) 0.100(3) Uani 1 1 d . . . . .
H20A H 1.038070 -0.058152 0.747002 0.150 Uiso 1 1 calc R U . . .
H20B H 0.906776 0.018307 0.736907 0.150 Uiso 1 1 calc R U . . .
H20C H 1.027869 0.088228 0.767430 0.150 Uiso 1 1 calc R U . . .
N1 N 0.7332(5) 0.0184(4) 1.0323(2) 0.0382(11) Uani 1 1 d . . . . .
N3 N 0.6712(5) 0.2338(5) 1.0486(2) 0.0481(12) Uani 1 1 d . . . . .
H3A H 0.639958 0.285724 1.076318 0.058 Uiso 1 1 calc R U . . .
N2 N 0.6660(5) 0.0895(6) 1.1297(2) 0.0563(14) Uani 1 1 d . . . . .
H2 H 0.704396 0.024643 1.147566 0.068 Uiso 1 1 calc R U . . .
O1 O 0.8598(5) 0.0468(4) 0.8546(2) 0.0583(12) Uani 1 1 d . . . . .
O2 O 0.8586(4) -0.1570(4) 0.94695(19) 0.0560(11) Uani 1 1 d . . . . .
Pt1 Pt 0.79502(2) 0.03494(2) 0.94340(2) 0.04214(10) Uani 1 1 d . . . . .
F1 F 0.7424(5) -0.4708(4) 1.1391(2) 0.0890(14) Uani 1 1 d . . . . .
F3 F 0.7582(6) 0.4867(5) 0.8279(2) 0.1105(19) Uani 1 1 d . . . . .
F2 F 0.3386(5) 0.3775(5) 1.27862(18) 0.0892(15) Uani 1 1 d . . . . .
H7 H 0.915(6) -0.110(6) 1.079(3) 0.047(17) Uiso 1 1 d . . . . .
H9 H 0.410(6) 0.108(7) 1.119(3) 0.067(19) Uiso 1 1 d . . . . .
H12 H 0.581(9) 0.376(10) 1.284(4) 0.12(3) Uiso 1 1 d . . . . .
H3 H 0.535(6) -0.139(6) 1.053(3) 0.050(17) Uiso 1 1 d . . . . .
H16 H 0.792(6) 0.244(6) 0.853(3) 0.054(18) Uiso 1 1 d . . . . .
H19 H 0.622(6) 0.456(5) 1.019(3) 0.049(18) Uiso 1 1 d . . . . .
H4 H 0.545(6) -0.337(6) 1.099(3) 0.058(19) Uiso 1 1 d . . . . .
H22 H 1.032(7) -0.191(7) 0.834(3) 0.07(2) Uiso 1 1 d . . . . .
H18 H 0.674(6) 0.578(6) 0.932(3) 0.047(18) Uiso 1 1 d . . . . .
H6 H 0.927(7) -0.321(7) 1.124(3) 0.06(2) Uiso 1 1 d . . . . .
H13 H 0.714(7) 0.246(7) 1.214(3) 0.07(2) Uiso 1 1 d . . . . .
H10 H 0.286(8) 0.225(9) 1.189(4) 0.11(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.303(7) . ?
C1 N3 1.339(8) . ?
C1 N2 1.355(7) . ?
C2 C7 1.383(8) . ?
C2 C3 1.386(8) . ?
C2 N1 1.436(8) . ?
C3 C4 1.365(9) . ?
C3 H3 1.01(6) . ?
C4 C5 1.357(9) . ?
C4 H4 0.90(6) . ?
C5 C6 1.347(10) . ?
C5 F1 1.364(7) . ?
C6 C7 1.372(10) . ?
C6 H6 0.89(7) . ?
C7 H7 0.85(6) . ?
C14 C19 1.377(9) . ?
C14 N3 1.395(6) . ?
C14 C15 1.395(7) . ?
C19 C18 1.374(9) . ?
C19 H19 0.90(6) . ?
C18 C17 1.361(10) . ?
C18 H18 0.91(6) . ?
C17 C16 1.353(10) . ?
C17 F3 1.354(8) . ?
C16 C15 1.410(8) . ?
C16 H16 0.90(6) . ?
C15 Pt1 1.984(6) . ?
C8 C13 1.343(9) . ?
C8 C9 1.350(8) . ?
C8 N2 1.440(7) . ?
C9 C10 1.379(9) . ?
C9 H9 1.07(7) . ?
C10 C11 1.333(10) . ?
C10 H10 0.86(8) . ?
C11 C12 1.335(11) . ?
C11 F2 1.360(6) . ?
C12 C13 1.383(10) . ?
C12 H12 0.99(10) . ?
C13 H13 0.86(7) . ?
C23 O2 1.266(7) . ?
C23 C22 1.397(11) . ?
C23 C24 1.496(10) . ?
C22 C21 1.352(11) . ?
C22 H22 0.82(7) . ?
C21 O1 1.277(8) . ?
C21 C20 1.516(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N1 Pt1 2.012(5) . ?
N3 H3A 0.8600 . ?
N2 H2 0.8600 . ?
O1 Pt1 2.016(4) . ?
O2 Pt1 2.075(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 C1 N3 123.4(5) . . ?
N1 C1 N2 120.9(6) . . ?
N3 C1 N2 115.6(5) . . ?
C7 C2 C3 119.0(6) . . ?
C7 C2 N1 121.1(5) . . ?
C3 C2 N1 120.0(5) . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 120(3) . . ?
C2 C3 H3 120(3) . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 126(4) . . ?
C3 C4 H4 115(4) . . ?
C6 C5 C4 123.3(7) . . ?
C6 C5 F1 118.1(7) . . ?
C4 C5 F1 118.6(7) . . ?
C5 C6 C7 118.2(7) . . ?
C5 C6 H6 119(4) . . ?
C7 C6 H6 123(5) . . ?
C6 C7 C2 120.7(6) . . ?
C6 C7 H7 127(4) . . ?
C2 C7 H7 111(4) . . ?
C19 C14 N3 115.5(5) . . ?
C19 C14 C15 121.8(5) . . ?
N3 C14 C15 122.7(5) . . ?
C18 C19 C14 121.5(6) . . ?
C18 C19 H19 122(4) . . ?
C14 C19 H19 116(4) . . ?
C17 C18 C19 117.0(7) . . ?
C17 C18 H18 124(4) . . ?
C19 C18 H18 118(4) . . ?
C16 C17 F3 117.5(6) . . ?
C16 C17 C18 123.0(6) . . ?
F3 C17 C18 119.5(7) . . ?
C17 C16 C15 121.4(6) . . ?
C17 C16 H16 128(4) . . ?
C15 C16 H16 111(4) . . ?
C14 C15 C16 115.2(6) . . ?
C14 C15 Pt1 124.1(4) . . ?
C16 C15 Pt1 120.6(4) . . ?
C13 C8 C9 120.0(6) . . ?
C13 C8 N2 119.3(6) . . ?
C9 C8 N2 120.7(5) . . ?
C8 C9 C10 119.7(6) . . ?
C8 C9 H9 119(3) . . ?
C10 C9 H9 121(4) . . ?
C11 C10 C9 119.1(7) . . ?
C11 C10 H10 125(6) . . ?
C9 C10 H10 115(6) . . ?
C10 C11 C12 122.3(6) . . ?
C10 C11 F2 118.5(7) . . ?
C12 C11 F2 119.2(7) . . ?
C11 C12 C13 118.4(7) . . ?
C11 C12 H12 117(5) . . ?
C13 C12 H12 124(5) . . ?
C8 C13 C12 120.4(7) . . ?
C8 C13 H13 115(5) . . ?
C12 C13 H13 124(5) . . ?
O2 C23 C22 123.6(7) . . ?
O2 C23 C24 115.0(7) . . ?
C22 C23 C24 121.4(6) . . ?
C21 C22 C23 128.4(7) . . ?
C21 C22 H22 118(5) . . ?
C23 C22 H22 114(5) . . ?
O1 C21 C22 125.8(7) . . ?
O1 C21 C20 113.7(8) . . ?
C22 C21 C20 120.5(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 N1 C2 115.8(5) . . ?
C1 N1 Pt1 127.2(4) . . ?
C2 N1 Pt1 117.0(3) . . ?
C1 N3 C14 130.4(5) . . ?
C1 N3 H3A 114.8 . . ?
C14 N3 H3A 114.8 . . ?
C1 N2 C8 123.8(5) . . ?
C1 N2 H2 118.1 . . ?
C8 N2 H2 118.1 . . ?
C21 O1 Pt1 125.3(5) . . ?
C23 O2 Pt1 124.9(5) . . ?
C15 Pt1 N1 91.9(2) . . ?
C15 Pt1 O1 89.6(2) . . ?
N1 Pt1 O1 178.40(19) . . ?
C15 Pt1 O2 177.26(18) . . ?
N1 Pt1 O2 89.20(17) . . ?
O1 Pt1 O2 89.24(17) . . ?

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
C7 C2 C3 C4 1.5(8) . . . . ?
N1 C2 C3 C4 -178.9(5) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C4 C5 C6 0.0(10) . . . . ?
C3 C4 C5 F1 -179.6(6) . . . . ?
C4 C5 C6 C7 -0.1(11) . . . . ?
F1 C5 C6 C7 179.5(6) . . . . ?
C5 C6 C7 C2 0.9(10) . . . . ?
C3 C2 C7 C6 -1.6(9) . . . . ?
N1 C2 C7 C6 178.8(6) . . . . ?
N3 C14 C19 C18 178.1(6) . . . . ?
C15 C14 C19 C18 -2.2(9) . . . . ?
C14 C19 C18 C17 1.4(10) . . . . ?
C19 C18 C17 C16 0.2(11) . . . . ?
C19 C18 C17 F3 -179.2(7) . . . . ?
F3 C17 C16 C15 178.3(6) . . . . ?
C18 C17 C16 C15 -1.1(11) . . . . ?
C19 C14 C15 C16 1.3(8) . . . . ?
N3 C14 C15 C16 -179.1(5) . . . . ?
C19 C14 C15 Pt1 177.7(4) . . . . ?
N3 C14 C15 Pt1 -2.7(7) . . . . ?
C17 C16 C15 C14 0.3(9) . . . . ?
C17 C16 C15 Pt1 -176.2(5) . . . . ?
C13 C8 C9 C10 -0.6(11) . . . . ?
N2 C8 C9 C10 176.7(7) . . . . ?
C8 C9 C10 C11 0.5(12) . . . . ?
C9 C10 C11 C12 -0.7(13) . . . . ?
C9 C10 C11 F2 -179.4(7) . . . . ?
C10 C11 C12 C13 0.9(14) . . . . ?
F2 C11 C12 C13 179.7(8) . . . . ?
C9 C8 C13 C12 0.9(13) . . . . ?
N2 C8 C13 C12 -176.4(8) . . . . ?
C11 C12 C13 C8 -1.1(15) . . . . ?
O2 C23 C22 C21 -3.3(12) . . . . ?
C24 C23 C22 C21 177.6(7) . . . . ?
C23 C22 C21 O1 6.9(13) . . . . ?
C23 C22 C21 C20 -174.3(7) . . . . ?
N3 C1 N1 C2 -174.6(5) . . . . ?
N2 C1 N1 C2 7.9(8) . . . . ?
N3 C1 N1 Pt1 5.4(8) . . . . ?
N2 C1 N1 Pt1 -172.2(4) . . . . ?
C7 C2 N1 C1 -103.9(6) . . . . ?
C3 C2 N1 C1 76.4(7) . . . . ?
C7 C2 N1 Pt1 76.1(6) . . . . ?
C3 C2 N1 Pt1 -103.5(5) . . . . ?
N1 C1 N3 C14 -2.0(10) . . . . ?
N2 C1 N3 C14 175.7(5) . . . . ?
C19 C14 N3 C1 -179.8(6) . . . . ?
C15 C14 N3 C1 0.5(9) . . . . ?
N1 C1 N2 C8 -158.1(6) . . . . ?
N3 C1 N2 C8 24.1(9) . . . . ?
C13 C8 N2 C1 -111.0(8) . . . . ?
C9 C8 N2 C1 71.7(9) . . . . ?
C22 C21 O1 Pt1 5.9(10) . . . . ?
C20 C21 O1 Pt1 -173.0(5) . . . . ?
C22 C23 O2 Pt1 -11.9(8) . . . . ?
C24 C23 O2 Pt1 167.3(4) . . . . ?

_refine_diff_density_max         1.619
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.121

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex-19
_database_code_depnum_ccdc_archive 'CCDC 1887649'
loop_
_audit_author_name
_audit_author_address
'Vasudha Thakur'
;Department of Chemistry, University of Delhi, Delhi
India
;
_audit_update_record             
;
2018-12-28 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Complex-19          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note 
RESPONSE: The Diffraction Reflection Theta(Min) is 3.3059 Deg. 
All Reflections with a Theta Value below 3.3059 Deg are Excluded.
;
# end Validation Reply Form  

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 N4 O5 Pt'
_chemical_formula_sum            'C28 H26 N4 O5 Pt'
_chemical_formula_weight         693.62

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9894(3)
_cell_length_b                   22.7931(7)
_cell_length_c                   11.6752(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.968(3)
_cell_angle_gamma                90
_cell_volume                     2651.95(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10869
_cell_measurement_theta_min      3.7190
_cell_measurement_theta_max      28.3710

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.336
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.38289
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            36627
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.306
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5400
_reflns_number_gt                4871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXL-2016
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Olex2
_computing_publication_material  Wingx-2014
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+5.1586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5400
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.23696(2) 0.06083(2) 1.33013(2) 0.04238(8) Uani 1 1 d . . . . .
O1 O -0.2216(4) 0.04321(18) 0.9934(4) 0.0662(11) Uani 1 1 d . . . . .
O2 O -0.5024(4) 0.0998(2) 0.8485(4) 0.0764(13) Uani 1 1 d . . . . .
O3 O -0.6200(4) 0.2206(2) 1.2894(4) 0.0804(14) Uani 1 1 d . . . . .
O4 O -0.0903(4) 0.00343(17) 1.2697(3) 0.0559(10) Uani 1 1 d . . . . .
O5 O 0.0440(5) -0.0697(2) 1.3322(4) 0.0827(14) Uani 1 1 d . . . . .
N1 N -0.2437(4) 0.11016(18) 1.1874(3) 0.0405(10) Uani 1 1 d . . . . .
N2 N -0.3715(4) 0.1467(2) 1.0278(4) 0.0522(11) Uani 1 1 d . . . . .
H2 H -0.309885 0.134960 0.985266 0.063 Uiso 1 1 calc R U . . .
N3 N -0.4617(4) 0.14408(19) 1.2056(4) 0.0480(11) Uani 1 1 d . . . . .
H3 H -0.539926 0.147443 1.170600 0.058 Uiso 1 1 calc R U . . .
N4 N -0.2290(4) 0.0005(2) 1.4560(3) 0.0466(11) Uani 1 1 d . . . . .
C1 C -0.3559(5) 0.1328(2) 1.1414(4) 0.0423(12) Uani 1 1 d . . . . .
C2 C -0.1264(5) 0.1123(2) 1.1215(4) 0.0427(12) Uani 1 1 d . . . . .
C3 C -0.0227(6) 0.1491(3) 1.1583(5) 0.0569(15) Uani 1 1 d . . . . .
H3A H -0.029303 0.171265 1.224591 0.068 Uiso 1 1 calc R U . . .
C4 C 0.0912(6) 0.1535(3) 1.0977(7) 0.075(2) Uani 1 1 d . . . . .
H4 H 0.159855 0.179094 1.121926 0.090 Uiso 1 1 calc R U . . .
C5 C 0.1015(7) 0.1204(4) 1.0036(7) 0.083(2) Uani 1 1 d . . . . .
H5 H 0.179043 0.122996 0.964221 0.100 Uiso 1 1 calc R U . . .
C6 C 0.0012(7) 0.0829(3) 0.9636(5) 0.0714(19) Uani 1 1 d . . . . .
H6 H 0.010118 0.060961 0.897365 0.086 Uiso 1 1 calc R U . . .
C7 C -0.1144(6) 0.0782(3) 1.0240(5) 0.0514(14) Uani 1 1 d . . . . .
C7' C -0.2242(8) 0.0147(3) 0.8823(6) 0.092(3) Uani 1 1 d . . . . .
H7'1 H -0.304231 -0.008536 0.870998 0.139 Uiso 1 1 calc R U . . .
H7'2 H -0.223249 0.043884 0.823080 0.139 Uiso 1 1 calc R U . . .
H7'3 H -0.146968 -0.010149 0.879199 0.139 Uiso 1 1 calc R U . . .
C8 C -0.4792(5) 0.1788(2) 0.9729(5) 0.0490(13) Uani 1 1 d . . . . .
C9 C -0.5132(7) 0.2344(3) 1.0079(7) 0.0743(19) Uani 1 1 d . . . . .
H9 H -0.466993 0.251993 1.070729 0.089 Uiso 1 1 calc R U . . .
C10 C -0.6185(8) 0.2638(3) 0.9471(8) 0.093(3) Uani 1 1 d . . . . .
H10 H -0.642866 0.301131 0.969989 0.111 Uiso 1 1 calc R U . . .
C11 C -0.6856(8) 0.2382(4) 0.8546(8) 0.098(3) Uani 1 1 d . . . . .
H11 H -0.756341 0.257993 0.815501 0.118 Uiso 1 1 calc R U . . .
C12 C -0.6497(6) 0.1839(4) 0.8190(6) 0.079(2) Uani 1 1 d . . . . .
H12 H -0.694428 0.167122 0.754570 0.094 Uiso 1 1 calc R U . . .
C13 C -0.5466(6) 0.1533(3) 0.8785(5) 0.0561(15) Uani 1 1 d . . . . .
C13' C -0.5855(8) 0.0646(4) 0.7748(8) 0.112(3) Uani 1 1 d . . . . .
H13A H -0.540882 0.028151 0.761405 0.168 Uiso 1 1 calc R U . . .
H13B H -0.668028 0.056904 0.809558 0.168 Uiso 1 1 calc R U . . .
H13C H -0.604209 0.084580 0.703143 0.168 Uiso 1 1 calc R U . . .
C14 C -0.4509(5) 0.1506(2) 1.3268(4) 0.0453(12) Uani 1 1 d . . . . .
C15 C -0.3612(5) 0.1181(2) 1.3963(4) 0.0444(12) Uani 1 1 d . . . . .
C16 C -0.3566(6) 0.1313(3) 1.5144(5) 0.0573(15) Uani 1 1 d . . . . .
H16 H -0.294909 0.112000 1.564401 0.069 Uiso 1 1 calc R U . . .
C17 C -0.4418(7) 0.1722(3) 1.5574(6) 0.0712(19) Uani 1 1 d . . . . .
H17 H -0.437453 0.179262 1.636014 0.085 Uiso 1 1 calc R U . . .
C18 C -0.5330(7) 0.2028(3) 1.4866(6) 0.075(2) Uani 1 1 d . . . . .
H18 H -0.590991 0.229733 1.516841 0.089 Uiso 1 1 calc R U . . .
C19 C -0.5366(6) 0.1929(3) 1.3700(5) 0.0602(16) Uani 1 1 d . . . . .
C19' C -0.6839(11) 0.2727(5) 1.3203(9) 0.173(6) Uani 1 1 d . . . . .
H19A H -0.738859 0.287187 1.255746 0.259 Uiso 1 1 calc R U . . .
H19B H -0.739016 0.264919 1.382778 0.259 Uiso 1 1 calc R U . . .
H19C H -0.617475 0.301559 1.343603 0.259 Uiso 1 1 calc R U . . .
C20 C -0.3148(6) -0.0062(3) 1.5399(5) 0.0567(15) Uani 1 1 d . . . . .
H20 H -0.383338 0.020957 1.545819 0.068 Uiso 1 1 calc R U . . .
C21 C -0.3038(8) -0.0517(3) 1.6160(5) 0.0712(19) Uani 1 1 d . . . . .
H21 H -0.365055 -0.055490 1.671962 0.085 Uiso 1 1 calc R U . . .
C22 C -0.2025(8) -0.0918(3) 1.6097(6) 0.081(2) Uani 1 1 d . . . . .
H22 H -0.192774 -0.122359 1.662346 0.097 Uiso 1 1 calc R U . . .
C23 C -0.1149(7) -0.0859(3) 1.5237(6) 0.0737(19) Uani 1 1 d . . . . .
H23 H -0.044768 -0.112351 1.518324 0.088 Uiso 1 1 calc R U . . .
C24 C -0.1324(6) -0.0407(3) 1.4463(5) 0.0533(14) Uani 1 1 d . . . . .
C25 C -0.0498(6) -0.0356(3) 1.3421(5) 0.0576(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C15 1.993(5) . ?
Pt01 N1 2.007(4) . ?
Pt01 N4 2.009(4) . ?
Pt01 O4 2.121(4) . ?
O1 C7 1.364(7) . ?
O1 C7' 1.450(7) . ?
O2 C13 1.351(7) . ?
O2 C13' 1.406(8) . ?
O3 C19 1.368(8) . ?
O3 C19' 1.407(9) . ?
O4 C25 1.273(7) . ?
O5 C25 1.230(7) . ?
N1 C1 1.315(6) . ?
N1 C2 1.447(6) . ?
N2 C1 1.362(6) . ?
N2 C8 1.416(7) . ?
N2 H2 0.8600 . ?
N3 C1 1.362(6) . ?
N3 C14 1.419(6) . ?
N3 H3 0.8600 . ?
N4 C20 1.354(6) . ?
N4 C24 1.357(7) . ?
C2 C3 1.379(7) . ?
C2 C7 1.389(7) . ?
C3 C4 1.384(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.342(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(8) . ?
C6 H6 0.9300 . ?
C7' H7'1 0.9600 . ?
C7' H7'2 0.9600 . ?
C7' H7'3 0.9600 . ?
C8 C13 1.379(8) . ?
C8 C9 1.383(8) . ?
C9 C10 1.398(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(8) . ?
C12 H12 0.9300 . ?
C13' H13A 0.9600 . ?
C13' H13B 0.9600 . ?
C13' H13C 0.9600 . ?
C14 C15 1.383(7) . ?
C14 C19 1.405(7) . ?
C15 C16 1.408(7) . ?
C16 C17 1.380(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(8) . ?
C18 H18 0.9300 . ?
C19' H19A 0.9600 . ?
C19' H19B 0.9600 . ?
C19' H19C 0.9600 . ?
C20 C21 1.365(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.521(8) . ?

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
C15 Pt01 N1 88.23(19) . . ?
C15 Pt01 N4 99.1(2) . . ?
N1 Pt01 N4 170.90(16) . . ?
C15 Pt01 O4 174.70(17) . . ?
N1 Pt01 O4 93.07(15) . . ?
N4 Pt01 O4 80.12(17) . . ?
C7 O1 C7' 117.5(5) . . ?
C13 O2 C13' 119.0(6) . . ?
C19 O3 C19' 118.6(6) . . ?
C25 O4 Pt01 113.9(4) . . ?
C1 N1 C2 117.9(4) . . ?
C1 N1 Pt01 122.5(3) . . ?
C2 N1 Pt01 118.6(3) . . ?
C1 N2 C8 126.3(4) . . ?
C1 N2 H2 116.8 . . ?
C8 N2 H2 116.8 . . ?
C1 N3 C14 124.1(4) . . ?
C1 N3 H3 118.0 . . ?
C14 N3 H3 118.0 . . ?
C20 N4 C24 118.1(5) . . ?
C20 N4 Pt01 127.7(4) . . ?
C24 N4 Pt01 113.9(4) . . ?
N1 C1 N2 121.7(4) . . ?
N1 C1 N3 121.4(5) . . ?
N2 C1 N3 116.8(5) . . ?
C3 C2 C7 119.3(5) . . ?
C3 C2 N1 118.2(5) . . ?
C7 C2 N1 122.4(5) . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 122.2(6) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 118.9(6) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
O1 C7 C2 115.5(5) . . ?
O1 C7 C6 125.0(5) . . ?
C2 C7 C6 119.5(6) . . ?
O1 C7' H7'1 109.5 . . ?
O1 C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
O1 C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
C13 C8 C9 120.4(6) . . ?
C13 C8 N2 117.3(5) . . ?
C9 C8 N2 122.2(6) . . ?
C8 C9 C10 118.7(7) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 120.7(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.3(8) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
O2 C13 C8 115.8(5) . . ?
O2 C13 C12 124.5(6) . . ?
C8 C13 C12 119.6(6) . . ?
O2 C13' H13A 109.5 . . ?
O2 C13' H13B 109.5 . . ?
H13A C13' H13B 109.5 . . ?
O2 C13' H13C 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C15 C14 C19 122.9(5) . . ?
C15 C14 N3 122.0(4) . . ?
C19 C14 N3 115.1(5) . . ?
C14 C15 C16 115.8(5) . . ?
C14 C15 Pt01 121.3(4) . . ?
C16 C15 Pt01 122.7(4) . . ?
C17 C16 C15 121.4(6) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 121.5(6) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 118.7(6) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
O3 C19 C18 125.2(6) . . ?
O3 C19 C14 115.3(5) . . ?
C18 C19 C14 119.5(6) . . ?
O3 C19' H19A 109.5 . . ?
O3 C19' H19B 109.5 . . ?
H19A C19' H19B 109.5 . . ?
O3 C19' H19C 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
N4 C20 C21 122.1(6) . . ?
N4 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 118.8(6) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.5(7) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
N4 C24 C23 121.6(6) . . ?
N4 C24 C25 116.2(5) . . ?
C23 C24 C25 122.1(6) . . ?
O5 C25 O4 126.0(6) . . ?
O5 C25 C24 119.1(6) . . ?
O4 C25 C24 114.8(5) . . ?

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 C1 N2 13.5(7) . . . . ?
Pt01 N1 C1 N2 -155.2(4) . . . . ?
C2 N1 C1 N3 -165.6(5) . . . . ?
Pt01 N1 C1 N3 25.6(6) . . . . ?
C8 N2 C1 N1 -170.3(5) . . . . ?
C8 N2 C1 N3 8.9(8) . . . . ?
C14 N3 C1 N1 20.5(8) . . . . ?
C14 N3 C1 N2 -158.7(5) . . . . ?
C1 N1 C2 C3 110.1(5) . . . . ?
Pt01 N1 C2 C3 -80.7(5) . . . . ?
C1 N1 C2 C7 -70.6(7) . . . . ?
Pt01 N1 C2 C7 98.6(5) . . . . ?
C7 C2 C3 C4 1.6(8) . . . . ?
N1 C2 C3 C4 -179.1(5) . . . . ?
C2 C3 C4 C5 -1.5(10) . . . . ?
C3 C4 C5 C6 1.3(11) . . . . ?
C4 C5 C6 C7 -1.2(11) . . . . ?
C7' O1 C7 C2 169.6(5) . . . . ?
C7' O1 C7 C6 -8.7(8) . . . . ?
C3 C2 C7 O1 -179.8(5) . . . . ?
N1 C2 C7 O1 1.0(7) . . . . ?
C3 C2 C7 C6 -1.4(8) . . . . ?
N1 C2 C7 C6 179.3(5) . . . . ?
C5 C6 C7 O1 179.4(6) . . . . ?
C5 C6 C7 C2 1.2(9) . . . . ?
C1 N2 C8 C13 -126.4(6) . . . . ?
C1 N2 C8 C9 56.5(8) . . . . ?
C13 C8 C9 C10 1.2(9) . . . . ?
N2 C8 C9 C10 178.1(5) . . . . ?
C8 C9 C10 C11 -0.5(11) . . . . ?
C9 C10 C11 C12 -1.0(12) . . . . ?
C10 C11 C12 C13 1.7(11) . . . . ?
C13' O2 C13 C8 163.1(6) . . . . ?
C13' O2 C13 C12 -19.1(9) . . . . ?
C9 C8 C13 O2 177.5(5) . . . . ?
N2 C8 C13 O2 0.4(7) . . . . ?
C9 C8 C13 C12 -0.5(8) . . . . ?
N2 C8 C13 C12 -177.6(5) . . . . ?
C11 C12 C13 O2 -178.7(6) . . . . ?
C11 C12 C13 C8 -1.0(9) . . . . ?
C1 N3 C14 C15 -35.6(8) . . . . ?
C1 N3 C14 C19 143.7(5) . . . . ?
C19 C14 C15 C16 -2.3(8) . . . . ?
N3 C14 C15 C16 176.9(5) . . . . ?
C19 C14 C15 Pt01 -177.6(4) . . . . ?
N3 C14 C15 Pt01 1.6(7) . . . . ?
C14 C15 C16 C17 3.1(8) . . . . ?
Pt01 C15 C16 C17 178.4(4) . . . . ?
C15 C16 C17 C18 -1.4(9) . . . . ?
C16 C17 C18 C19 -1.3(10) . . . . ?
C19' O3 C19 C18 16.5(11) . . . . ?
C19' O3 C19 C14 -164.4(8) . . . . ?
C17 C18 C19 O3 -178.9(6) . . . . ?
C17 C18 C19 C14 2.1(9) . . . . ?
C15 C14 C19 O3 -179.3(5) . . . . ?
N3 C14 C19 O3 1.4(7) . . . . ?
C15 C14 C19 C18 -0.2(9) . . . . ?
N3 C14 C19 C18 -179.5(5) . . . . ?
C24 N4 C20 C21 2.2(8) . . . . ?
Pt01 N4 C20 C21 175.3(4) . . . . ?
N4 C20 C21 C22 0.9(9) . . . . ?
C20 C21 C22 C23 -1.6(10) . . . . ?
C21 C22 C23 C24 -0.7(10) . . . . ?
C20 N4 C24 C23 -4.6(8) . . . . ?
Pt01 N4 C24 C23 -178.6(5) . . . . ?
C20 N4 C24 C25 172.5(5) . . . . ?
Pt01 N4 C24 C25 -1.5(6) . . . . ?
C22 C23 C24 N4 3.9(9) . . . . ?
C22 C23 C24 C25 -173.0(6) . . . . ?
Pt01 O4 C25 O5 -171.9(5) . . . . ?
Pt01 O4 C25 C24 11.3(6) . . . . ?
N4 C24 C25 O5 176.0(5) . . . . ?
C23 C24 C25 O5 -6.9(9) . . . . ?
N4 C24 C25 O4 -6.9(7) . . . . ?
C23 C24 C25 O4 170.2(5) . . . . ?

_refine_diff_density_max         0.836
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.086

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex-13
_database_code_depnum_ccdc_archive 'CCDC 1887647'
loop_
_audit_author_name
_audit_author_address
'VASUDHA THAKUR'
;Department of Chemistry University of Delhi
India
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-04-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H35 N3 O2 Pt), C3.25 H4'
_chemical_formula_sum            'C63.25 H74 N6 O4 Pt2'
_chemical_formula_weight         1372.46
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4667(5)
_cell_length_b                   13.3851(7)
_cell_length_c                   18.9089(6)
_cell_angle_alpha                93.304(3)
_cell_angle_beta                 98.761(3)
_cell_angle_gamma                104.327(4)
_cell_volume                     3006.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.3110
_cell_measurement_theta_min      3.1730
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    4.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1367
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.1309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40424
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.003
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6413
_reflns_number_total             12285
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         12285
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      0.984
_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)+(0.0237P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C25-C26
 1.51 with sigma of 0.02
 C26-C27 = C26-C31 = C28-C29
 1.39 with sigma of 0.02
 C27-C28 = C29-C30 = C30-C31
 1.38 with sigma of 0.02
 C25-C27 = C25-C31
 2.52 with sigma of 0.04
 C26-C28
 2.42 with sigma of 0.04
 C26-C30
 2.41 with sigma of 0.04
 C27-C29
 2.39 with sigma of 0.04
 C28-C30 = C29-C31
 2.4 with sigma of 0.04
 C26-C27 \\sim C27-C28 \\sim C28-C29 \\sim C29-C30 \\sim C30-C31 \\sim C31-C26
 with sigma of 0.02
 C26-C30 \\sim C26-C28 \\sim C31-C29 \\sim C27-C31 \\sim C28-C30 \\sim C27-C29
 with sigma of 0.04
 C25-C31 \\sim C25-C27
 with sigma of 0.04
2. Restrained planarity
 C25, C26, C27, C28, C29, C30, C31
 with sigma of 0.1
3. Rigid bond restraints
 C7B, C7"
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13B, C13"
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C7B \\sim C7": within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C13B \\sim C13": within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C25, C26, C27, C28, C29, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C26(0.25) C27(0.5) H27(0.5)
 C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5)
7.a Riding coordinates:
 N2A(H2A)
7.b Aromatic/amide H refined with riding coordinates:
 N3A(H3A), C3A(H3AA), C4A(H4A), C6A(H6A), C9A(H9A), C10A(H10A), C12A(H12A),
 C16A(H16A), C18A(H18A), C22A(H22A), N2B(H2B), N3B(H3B), C3B(H3BA), C4B(H4B),
 C6B(H6B), C9B(H9B), C10B(H10B), C12B(H12B), C16B(H16B), C18B(H18B), C22B(H22B),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
7.c Idealised Me refined as rotating group:
 C5'(H5'A,H5'B,H5'C), C7'(H7'A,H7'B,H7'C), C11'(H11A,H11B,H11C), C13'(H13A,
 H13B,H13C), C17'(H17A,H17B,H17C), C19'(H19A,H19B,H19C), C20A(H20A,H20B,H20C),
 C24A(H24A,H24B,H24C), C5"(H5"A,H5"B,H5"C), C7"(H7"A,H7"B,H7"C), C11"(H11D,H11E,
 H11F), C13"(H13D,H13E,H13F), C17"(H17D,H17E,H17F), C19"(H19D,H19E,H19F),
 C20B(H20D,H20E,H20F), C24B(H24D,H24E,H24F), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.98922(3) 1.23070(3) 0.96887(2) 0.06283(14) Uani 1 1 d . . . . .
O1A O 1.0127(5) 1.3561(5) 1.0393(3) 0.0706(19) Uani 1 1 d . . . . .
O2A O 1.1585(5) 1.2759(6) 0.9592(3) 0.074(2) Uani 1 1 d . . . . .
N1A N 0.9732(6) 1.1071(6) 0.8999(4) 0.064(2) Uani 1 1 d . . . . .
N2A N 0.8837(6) 0.9460(7) 0.8348(4) 0.073(2) Uani 1 1 d . . . . .
H2A H 0.940816 0.922739 0.849357 0.088 Uiso 1 1 d R U . . .
N3A N 0.7882(6) 1.0253(7) 0.9043(4) 0.075(2) Uani 1 1 d . . . . .
H3A H 0.740173 0.965675 0.895849 0.090 Uiso 1 1 calc R U . . .
C1A C 0.8853(9) 1.0289(9) 0.8810(5) 0.069(3) Uani 1 1 d . . . . .
C2A C 1.0711(9) 1.0976(9) 0.8695(6) 0.072(3) Uani 1 1 d . . . . .
C3A C 1.1456(9) 1.0473(9) 0.9031(6) 0.093(4) Uani 1 1 d . . . . .
H3AA H 1.136729 1.018492 0.946081 0.112 Uiso 1 1 calc R U . . .
C4A C 1.2355(10) 1.0425(11) 0.8679(8) 0.117(5) Uani 1 1 d . . . . .
H4A H 1.286948 1.007947 0.888263 0.140 Uiso 1 1 calc R U . . .
C5A C 1.2520(10) 1.0859(10) 0.8054(8) 0.094(4) Uani 1 1 d . . . . .
C6A C 1.1776(11) 1.1376(9) 0.7737(7) 0.099(4) Uani 1 1 d . . . . .
H6A H 1.187200 1.167845 0.731232 0.119 Uiso 1 1 calc R U . . .
C7A C 1.0856(10) 1.1429(10) 0.8083(8) 0.092(4) Uani 1 1 d . . . . .
C5' C 1.3504(10) 1.0737(11) 0.7667(8) 0.179(7) Uani 1 1 d . . . . .
H5'A H 1.420725 1.110342 0.795850 0.269 Uiso 1 1 calc R U . . .
H5'B H 1.343071 1.101723 0.721096 0.269 Uiso 1 1 calc R U . . .
H5'C H 1.348142 1.001626 0.759202 0.269 Uiso 1 1 calc R U . . .
C7' C 1.0086(10) 1.1972(10) 0.7730(6) 0.128(5) Uani 1 1 d . . . . .
H7'A H 0.936763 1.149113 0.756125 0.192 Uiso 1 1 calc R U . . .
H7'B H 1.037712 1.228203 0.732989 0.192 Uiso 1 1 calc R U . . .
H7'C H 1.000171 1.250266 0.806500 0.192 Uiso 1 1 calc R U . . .
C8A C 0.7874(8) 0.8620(8) 0.8148(5) 0.061(3) Uani 1 1 d . . . . .
C9A C 0.7796(9) 0.7708(10) 0.8462(5) 0.075(3) Uani 1 1 d . . . . .
H9A H 0.839903 0.765277 0.879994 0.090 Uiso 1 1 calc R U . . .
C10A C 0.6860(9) 0.6869(8) 0.8297(5) 0.076(3) Uani 1 1 d . . . . .
H10A H 0.684395 0.626429 0.851897 0.091 Uiso 1 1 calc R U . . .
C11A C 0.5945(9) 0.6936(9) 0.7800(5) 0.071(3) Uani 1 1 d . . . . .
C12A C 0.6043(8) 0.7856(9) 0.7471(4) 0.068(3) Uani 1 1 d . . . . .
H12A H 0.544285 0.790968 0.713018 0.081 Uiso 1 1 calc R U . . .
C13A C 0.6979(9) 0.8691(8) 0.7624(5) 0.065(3) Uani 1 1 d . . . . .
C11' C 0.4895(8) 0.6044(8) 0.7619(5) 0.092(4) Uani 1 1 d . . . . .
H11A H 0.507285 0.545791 0.739369 0.137 Uiso 1 1 calc R U . . .
H11B H 0.433289 0.624828 0.729674 0.137 Uiso 1 1 calc R U . . .
H11C H 0.461472 0.585983 0.805221 0.137 Uiso 1 1 calc R U . . .
C13' C 0.7008(8) 0.9653(8) 0.7253(5) 0.090(4) Uani 1 1 d . . . . .
H13A H 0.705414 1.022085 0.759968 0.135 Uiso 1 1 calc R U . . .
H13B H 0.633744 0.954755 0.690169 0.135 Uiso 1 1 calc R U . . .
H13C H 0.765284 0.980716 0.701807 0.135 Uiso 1 1 calc R U . . .
C14A C 0.7509(8) 1.1027(8) 0.9405(5) 0.059(3) Uani 1 1 d . . . . .
C15A C 0.8258(7) 1.1918(7) 0.9738(4) 0.049(2) Uani 1 1 d . . . . .
C16A C 0.7779(8) 1.2590(8) 1.0113(4) 0.067(3) Uani 1 1 d . . . . .
H16A H 0.824913 1.321251 1.034270 0.080 Uiso 1 1 calc R U . . .
C17A C 0.6633(9) 1.2373(9) 1.0158(5) 0.065(3) Uani 1 1 d . . . . .
C18A C 0.5948(8) 1.1487(9) 0.9784(5) 0.068(3) Uani 1 1 d . . . . .
H18A H 0.517945 1.134827 0.978363 0.082 Uiso 1 1 calc R U . . .
C19A C 0.6347(8) 1.0795(10) 0.9410(5) 0.073(3) Uani 1 1 d . . . . .
C17' C 0.6199(8) 1.3106(9) 1.0601(5) 0.100(4) Uani 1 1 d . . . . .
H17A H 0.607885 1.283376 1.104982 0.150 Uiso 1 1 calc R U . . .
H17B H 0.550190 1.318174 1.034462 0.150 Uiso 1 1 calc R U . . .
H17C H 0.673845 1.376858 1.069196 0.150 Uiso 1 1 calc R U . . .
C19' C 0.5555(8) 0.9794(9) 0.8986(5) 0.102(4) Uani 1 1 d . . . . .
H19A H 0.560391 0.980540 0.848500 0.153 Uiso 1 1 calc R U . . .
H19B H 0.479614 0.975278 0.904911 0.153 Uiso 1 1 calc R U . . .
H19C H 0.577393 0.920240 0.916228 0.153 Uiso 1 1 calc R U . . .
C20A C 1.0940(8) 1.5204(8) 1.1042(4) 0.080(3) Uani 1 1 d . . . . .
H20A H 1.017089 1.522341 1.101885 0.119 Uiso 1 1 calc R U . . .
H20B H 1.137124 1.585371 1.092401 0.119 Uiso 1 1 calc R U . . .
H20C H 1.123811 1.508475 1.151881 0.119 Uiso 1 1 calc R U . . .
C21A C 1.1003(9) 1.4342(8) 1.0513(5) 0.058(3) Uani 1 1 d . . . . .
C22A C 1.1984(7) 1.4411(8) 1.0230(5) 0.064(3) Uani 1 1 d . . . . .
H22A H 1.253535 1.503508 1.033424 0.077 Uiso 1 1 calc R U . . .
C23A C 1.2218(8) 1.3629(9) 0.9805(6) 0.067(3) Uani 1 1 d . . . . .
C24A C 1.3372(8) 1.3805(9) 0.9590(6) 0.107(4) Uani 1 1 d . . . . .
H24A H 1.351925 1.314884 0.947691 0.160 Uiso 1 1 calc R U . . .
H24B H 1.393330 1.418952 0.998135 0.160 Uiso 1 1 calc R U . . .
H24C H 1.339268 1.418873 0.917646 0.160 Uiso 1 1 calc R U . . .
Pt1B Pt 0.56868(3) 0.68262(3) 0.38088(2) 0.06146(15) Uani 1 1 d . . . . .
O1B O 0.5287(5) 0.6679(5) 0.2726(3) 0.077(2) Uani 1 1 d . . . . .
O2B O 0.4182(5) 0.7215(6) 0.3886(3) 0.084(2) Uani 1 1 d . . . . .
N1B N 0.6034(6) 0.6998(6) 0.4881(3) 0.065(2) Uani 1 1 d . . . . .
N2B N 0.7206(6) 0.7357(7) 0.6011(4) 0.079(3) Uani 1 1 d . . . . .
H2B H 0.668428 0.752719 0.620073 0.095 Uiso 1 1 calc R U . . .
N3B N 0.7902(6) 0.6930(6) 0.5007(4) 0.070(3) Uani 1 1 d . . . . .
H3B H 0.852395 0.709693 0.530692 0.084 Uiso 1 1 calc R U . . .
C1B C 0.7005(8) 0.7087(8) 0.5284(5) 0.060(3) Uani 1 1 d . . . . .
C2B C 0.5137(9) 0.7120(11) 0.5270(5) 0.077(4) Uani 1 1 d . . . . .
C3B C 0.4408(8) 0.6253(10) 0.5436(5) 0.080(4) Uani 1 1 d . . . . .
H3BA H 0.448095 0.558994 0.532525 0.095 Uiso 1 1 calc R U . . .
C4B C 0.3544(10) 0.6430(12) 0.5784(6) 0.098(4) Uani 1 1 d . . . . .
H4B H 0.303258 0.586105 0.590650 0.117 Uiso 1 1 calc R U . . .
C5B C 0.3416(9) 0.7427(13) 0.5956(6) 0.088(4) Uani 1 1 d . . . . .
C6B C 0.4180(9) 0.8257(11) 0.5756(5) 0.094(4) Uani 1 1 d . . . . .
H6B H 0.411587 0.892601 0.585749 0.113 Uiso 1 1 calc R U . . .
C7B C 0.5035(8) 0.8112(11) 0.5408(5) 0.080(4) Uani 1 1 d . U . . .
C5" C 0.2485(9) 0.7537(11) 0.6362(6) 0.152(6) Uani 1 1 d . . . . .
H5"A H 0.176984 0.726460 0.605487 0.228 Uiso 1 1 calc R U . . .
H5"B H 0.257735 0.825562 0.651015 0.228 Uiso 1 1 calc R U . . .
H5"C H 0.251772 0.715957 0.677804 0.228 Uiso 1 1 calc R U . . .
C7" C 0.5797(9) 0.9033(9) 0.5203(6) 0.112(4) Uani 1 1 d . U . . .
H7"A H 0.656063 0.899906 0.533830 0.169 Uiso 1 1 calc R U . . .
H7"B H 0.569580 0.964462 0.544550 0.169 Uiso 1 1 calc R U . . .
H7"C H 0.563329 0.905685 0.469279 0.169 Uiso 1 1 calc R U . . .
C8B C 0.8240(8) 0.7372(9) 0.6475(5) 0.061(3) Uani 1 1 d . . . . .
C9B C 0.9080(9) 0.8292(9) 0.6616(5) 0.070(3) Uani 1 1 d . . . . .
H9B H 0.899180 0.886428 0.637984 0.084 Uiso 1 1 calc R U . . .
C10B C 1.0062(8) 0.8364(9) 0.7112(5) 0.074(3) Uani 1 1 d . . . . .
H10B H 1.063180 0.897673 0.719867 0.088 Uiso 1 1 calc R U . . .
C11B C 1.0169(9) 0.7530(10) 0.7463(5) 0.066(3) Uani 1 1 d . . . . .
C12B C 0.9365(9) 0.6623(9) 0.7295(5) 0.077(3) Uani 1 1 d . . . . .
H12B H 0.947517 0.604472 0.751605 0.093 Uiso 1 1 calc R U . . .
C13B C 0.8385(9) 0.6521(9) 0.6808(5) 0.066(3) Uani 1 1 d . U . . .
C11" C 1.1206(8) 0.7624(9) 0.8037(5) 0.104(4) Uani 1 1 d . . . . .
H11D H 1.184391 0.809297 0.790454 0.156 Uiso 1 1 calc R U . . .
H11E H 1.134933 0.695521 0.807601 0.156 Uiso 1 1 calc R U . . .
H11F H 1.107498 0.788325 0.849176 0.156 Uiso 1 1 calc R U . . .
C13" C 0.7506(9) 0.5516(9) 0.6641(6) 0.117(4) Uani 1 1 d . U . . .
H13D H 0.679184 0.562229 0.670612 0.176 Uiso 1 1 calc R U . . .
H13E H 0.769649 0.502727 0.695791 0.176 Uiso 1 1 calc R U . . .
H13F H 0.746303 0.525118 0.615198 0.176 Uiso 1 1 calc R U . . .
C14B C 0.7992(8) 0.6548(7) 0.4323(5) 0.057(3) Uani 1 1 d . . . . .
C15B C 0.7118(7) 0.6442(7) 0.3734(4) 0.055(2) Uani 1 1 d . . . . .
C16B C 0.7306(8) 0.6048(7) 0.3070(4) 0.060(3) Uani 1 1 d . . . . .
H16B H 0.675920 0.598444 0.266448 0.072 Uiso 1 1 calc R U . . .
C17B C 0.8283(9) 0.5749(8) 0.2999(6) 0.068(3) Uani 1 1 d . . . . .
C18B C 0.9092(8) 0.5845(8) 0.3596(6) 0.078(3) Uani 1 1 d . . . . .
H18B H 0.973670 0.563171 0.355221 0.094 Uiso 1 1 calc R U . . .
C19B C 0.8977(7) 0.6247(8) 0.4258(5) 0.062(3) Uani 1 1 d . . . . .
C17" C 0.8406(9) 0.5325(9) 0.2262(5) 0.115(4) Uani 1 1 d . . . . .
H17D H 0.795395 0.462369 0.215603 0.172 Uiso 1 1 calc R U . . .
H17E H 0.917924 0.534240 0.225805 0.172 Uiso 1 1 calc R U . . .
H17F H 0.816171 0.574181 0.190596 0.172 Uiso 1 1 calc R U . . .
C19" C 0.9909(7) 0.6380(8) 0.4899(5) 0.085(4) Uani 1 1 d . . . . .
H19D H 1.015436 0.709499 0.509117 0.127 Uiso 1 1 calc R U . . .
H19E H 1.052903 0.616777 0.475142 0.127 Uiso 1 1 calc R U . . .
H19F H 0.963499 0.596211 0.526220 0.127 Uiso 1 1 calc R U . . .
C20B C 0.4346(9) 0.6706(9) 0.1564(5) 0.103(4) Uani 1 1 d . . . . .
H20D H 0.507043 0.700580 0.144450 0.154 Uiso 1 1 calc R U . . .
H20E H 0.380741 0.703697 0.133009 0.154 Uiso 1 1 calc R U . . .
H20F H 0.411904 0.597837 0.140515 0.154 Uiso 1 1 calc R U . . .
C21B C 0.4408(9) 0.6855(8) 0.2365(5) 0.071(3) Uani 1 1 d . . . . .
C22B C 0.3567(9) 0.7174(8) 0.2644(6) 0.076(3) Uani 1 1 d . . . . .
H22B H 0.300044 0.730500 0.231150 0.091 Uiso 1 1 calc R U . . .
C23B C 0.3475(9) 0.7317(9) 0.3355(6) 0.086(4) Uani 1 1 d . . . . .
C24B C 0.2450(8) 0.7603(9) 0.3568(5) 0.109(4) Uani 1 1 d . . . . .
H24D H 0.234170 0.737319 0.402952 0.164 Uiso 1 1 calc R U . . .
H24E H 0.179760 0.727386 0.321608 0.164 Uiso 1 1 calc R U . . .
H24F H 0.256486 0.834073 0.359108 0.164 Uiso 1 1 calc R U . . .
C25 C 1.1103(14) 0.9964(18) 0.5203(11) 0.098(7) Uiso 0.5 1 d D U P A -1
H25A H 1.110415 0.929037 0.535230 0.147 Uiso 0.5 1 calc R U P A -1
H25B H 1.148957 1.048412 0.559012 0.147 Uiso 0.5 1 calc R U P A -1
H25C H 1.147727 1.007229 0.479504 0.147 Uiso 0.5 1 calc R U P A -1
C26 C 1.0051(15) 1.0024(14) 0.5024(9) 0.140(13) Uiso 0.25 1 d D U P A -1
C27 C 0.9434(16) 0.9362(14) 0.4464(8) 0.078(6) Uiso 0.5 1 d D U P A -1
H27 H 0.970353 0.885545 0.424675 0.094 Uiso 0.5 1 calc R U P A -1
C28 C 0.8412(19) 0.948(2) 0.4242(14) 0.214(15) Uiso 0.5 1 d D U P A -1
H28 H 0.796905 0.913196 0.381556 0.257 Uiso 0.5 1 calc R U P A -1
C29 C 0.8043(19) 1.014(3) 0.4666(19) 0.36(2) Uiso 0.5 1 d D U P A -1
H29 H 0.729620 1.015346 0.455503 0.428 Uiso 0.5 1 calc R U P A -1
C30 C 0.870(2) 1.076(2) 0.5241(15) 0.165(11) Uiso 0.5 1 d D U P A -1
H30 H 0.841070 1.121941 0.549674 0.197 Uiso 0.5 1 calc R U P A -1
C31 C 0.9750(17) 1.0725(14) 0.5438(9) 0.082(6) Uiso 0.5 1 d D U P A -1
H31 H 1.023511 1.114150 0.582533 0.099 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1A 2.015(7) . ?
Pt1A O2A 2.086(6) . ?
Pt1A N1A 1.996(8) . ?
Pt1A C15A 1.992(8) . ?
O1A C21A 1.291(10) . ?
O2A C23A 1.239(11) . ?
N1A C1A 1.302(12) . ?
N1A C2A 1.455(11) . ?
N2A H2A 0.8597 . ?
N2A C1A 1.367(12) . ?
N2A C8A 1.412(11) . ?
N3A H3A 0.8600 . ?
N3A C1A 1.340(10) . ?
N3A C14A 1.418(11) . ?
C2A C3A 1.378(13) . ?
C2A C7A 1.352(13) . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.400(13) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.369(15) . ?
C5A C6A 1.377(14) . ?
C5A C5' 1.557(13) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.418(14) . ?
C7A C7' 1.450(13) . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?
C7' H7'A 0.9600 . ?
C7' H7'B 0.9600 . ?
C7' H7'C 0.9600 . ?
C8A C9A 1.376(12) . ?
C8A C13A 1.401(12) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.387(12) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.388(12) . ?
C11A C12A 1.398(12) . ?
C11A C11' 1.517(12) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.381(12) . ?
C13A C13' 1.498(12) . ?
C11' H11A 0.9600 . ?
C11' H11B 0.9600 . ?
C11' H11C 0.9600 . ?
C13' H13A 0.9600 . ?
C13' H13B 0.9600 . ?
C13' H13C 0.9600 . ?
C14A C15A 1.369(12) . ?
C14A C19A 1.406(11) . ?
C15A C16A 1.411(11) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.403(11) . ?
C17A C18A 1.361(13) . ?
C17A C17' 1.505(12) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.366(13) . ?
C19A C19' 1.546(14) . ?
C17' H17A 0.9600 . ?
C17' H17B 0.9600 . ?
C17' H17C 0.9600 . ?
C19' H19A 0.9600 . ?
C19' H19B 0.9600 . ?
C19' H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C20A C21A 1.508(12) . ?
C21A C22A 1.393(11) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.397(12) . ?
C23A C24A 1.520(12) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
Pt1B O1B 2.019(5) . ?
Pt1B O2B 2.089(6) . ?
Pt1B N1B 1.995(6) . ?
Pt1B C15B 1.998(9) . ?
O1B C21B 1.281(10) . ?
O2B C23B 1.268(10) . ?
N1B C1B 1.304(9) . ?
N1B C2B 1.464(11) . ?
N2B H2B 0.8600 . ?
N2B C1B 1.369(9) . ?
N2B C8B 1.440(10) . ?
N3B H3B 0.8600 . ?
N3B C1B 1.360(9) . ?
N3B C14B 1.395(9) . ?
C2B C3B 1.371(14) . ?
C2B C7B 1.378(15) . ?
C3B H3BA 0.9300 . ?
C3B C4B 1.404(13) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.409(15) . ?
C5B C6B 1.386(15) . ?
C5B C5" 1.517(12) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.381(12) . ?
C7B C7" 1.470(14) . ?
C5" H5"A 0.9600 . ?
C5" H5"B 0.9600 . ?
C5" H5"C 0.9600 . ?
C7" H7"A 0.9600 . ?
C7" H7"B 0.9600 . ?
C7" H7"C 0.9600 . ?
C8B C9B 1.387(13) . ?
C8B C13B 1.370(12) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.403(11) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.356(12) . ?
C11B C12B 1.355(13) . ?
C11B C11" 1.531(11) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.385(12) . ?
C13B C13" 1.492(13) . ?
C11" H11D 0.9600 . ?
C11" H11E 0.9600 . ?
C11" H11F 0.9600 . ?
C13" H13D 0.9600 . ?
C13" H13E 0.9600 . ?
C13" H13F 0.9600 . ?
C14B C15B 1.408(11) . ?
C14B C19B 1.404(11) . ?
C15B C16B 1.408(10) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.396(11) . ?
C17B C18B 1.371(12) . ?
C17B C17" 1.518(12) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.376(12) . ?
C19B C19" 1.515(11) . ?
C17" H17D 0.9600 . ?
C17" H17E 0.9600 . ?
C17" H17F 0.9600 . ?
C19" H19D 0.9600 . ?
C19" H19E 0.9600 . ?
C19" H19F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C20B C21B 1.504(11) . ?
C21B C22B 1.386(12) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.374(12) . ?
C23B C24B 1.523(12) . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.328(16) . ?
C26 C27 1.343(11) . ?
C26 C31 1.346(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.331(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.361(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.358(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.319(11) . ?
C31 H31 0.9300 . ?

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
O1A Pt1A O2A 89.7(3) . . ?
N1A Pt1A O1A 177.5(3) . . ?
N1A Pt1A O2A 87.9(3) . . ?
C15A Pt1A O1A 90.3(3) . . ?
C15A Pt1A O2A 177.0(3) . . ?
C15A Pt1A N1A 92.1(4) . . ?
C21A O1A Pt1A 125.5(6) . . ?
C23A O2A Pt1A 124.4(7) . . ?
C1A N1A Pt1A 127.3(7) . . ?
C1A N1A C2A 114.5(9) . . ?
C2A N1A Pt1A 118.2(6) . . ?
C1A N2A H2A 109.0 . . ?
C1A N2A C8A 122.0(8) . . ?
C8A N2A H2A 109.3 . . ?
C1A N3A H3A 114.4 . . ?
C1A N3A C14A 131.1(10) . . ?
C14A N3A H3A 114.4 . . ?
N1A C1A N2A 122.9(9) . . ?
N1A C1A N3A 122.1(10) . . ?
N3A C1A N2A 115.0(10) . . ?
C3A C2A N1A 120.9(10) . . ?
C7A C2A N1A 116.4(11) . . ?
C7A C2A C3A 122.6(11) . . ?
C2A C3A H3AA 122.3 . . ?
C2A C3A C4A 115.4(12) . . ?
C4A C3A H3AA 122.3 . . ?
C3A C4A H4A 118.2 . . ?
C5A C4A C3A 123.7(13) . . ?
C5A C4A H4A 118.2 . . ?
C4A C5A C6A 119.8(12) . . ?
C4A C5A C5' 121.5(14) . . ?
C6A C5A C5' 118.6(14) . . ?
C5A C6A H6A 121.3 . . ?
C5A C6A C7A 117.4(12) . . ?
C7A C6A H6A 121.3 . . ?
C2A C7A C6A 121.1(11) . . ?
C2A C7A C7' 123.1(12) . . ?
C6A C7A C7' 115.8(13) . . ?
C5A C5' H5'A 109.5 . . ?
C5A C5' H5'B 109.5 . . ?
C5A C5' H5'C 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
C7A C7' H7'A 109.5 . . ?
C7A C7' H7'B 109.5 . . ?
C7A C7' H7'C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C9A C8A N2A 120.6(10) . . ?
C9A C8A C13A 118.4(10) . . ?
C13A C8A N2A 121.0(10) . . ?
C8A C9A H9A 118.5 . . ?
C8A C9A C10A 122.9(10) . . ?
C10A C9A H9A 118.5 . . ?
C9A C10A H10A 120.2 . . ?
C9A C10A C11A 119.6(10) . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A C12A 117.0(10) . . ?
C10A C11A C11' 121.1(10) . . ?
C12A C11A C11' 121.9(10) . . ?
C11A C12A H12A 118.1 . . ?
C13A C12A C11A 123.8(10) . . ?
C13A C12A H12A 118.1 . . ?
C8A C13A C13' 121.5(10) . . ?
C12A C13A C8A 118.2(9) . . ?
C12A C13A C13' 120.3(10) . . ?
C11A C11' H11A 109.5 . . ?
C11A C11' H11B 109.5 . . ?
C11A C11' H11C 109.5 . . ?
H11A C11' H11B 109.5 . . ?
H11A C11' H11C 109.5 . . ?
H11B C11' H11C 109.5 . . ?
C13A C13' H13A 109.5 . . ?
C13A C13' H13B 109.5 . . ?
C13A C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C15A C14A N3A 120.7(9) . . ?
C15A C14A C19A 123.8(10) . . ?
C19A C14A N3A 115.4(10) . . ?
C14A C15A Pt1A 124.6(7) . . ?
C14A C15A C16A 114.6(9) . . ?
C16A C15A Pt1A 120.7(8) . . ?
C15A C16A H16A 118.2 . . ?
C17A C16A C15A 123.6(10) . . ?
C17A C16A H16A 118.2 . . ?
C16A C17A C17' 120.3(10) . . ?
C18A C17A C16A 117.3(10) . . ?
C18A C17A C17' 122.4(10) . . ?
C17A C18A H18A 118.7 . . ?
C17A C18A C19A 122.6(10) . . ?
C19A C18A H18A 118.7 . . ?
C14A C19A C19' 120.2(10) . . ?
C18A C19A C14A 117.9(10) . . ?
C18A C19A C19' 121.8(10) . . ?
C17A C17' H17A 109.5 . . ?
C17A C17' H17B 109.5 . . ?
C17A C17' H17C 109.5 . . ?
H17A C17' H17B 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?
C19A C19' H19A 109.5 . . ?
C19A C19' H19B 109.5 . . ?
C19A C19' H19C 109.5 . . ?
H19A C19' H19B 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C21A C20A H20A 109.5 . . ?
C21A C20A H20B 109.5 . . ?
C21A C20A H20C 109.5 . . ?
O1A C21A C20A 114.8(9) . . ?
O1A C21A C22A 125.6(10) . . ?
C22A C21A C20A 119.5(10) . . ?
C21A C22A H22A 117.0 . . ?
C21A C22A C23A 126.1(10) . . ?
C23A C22A H22A 117.0 . . ?
O2A C23A C22A 126.7(10) . . ?
O2A C23A C24A 114.0(10) . . ?
C22A C23A C24A 119.2(10) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O1B Pt1B O2B 90.0(2) . . ?
N1B Pt1B O1B 177.8(3) . . ?
N1B Pt1B O2B 87.8(3) . . ?
N1B Pt1B C15B 92.3(3) . . ?
C15B Pt1B O1B 89.9(3) . . ?
C15B Pt1B O2B 179.5(3) . . ?
C21B O1B Pt1B 125.4(6) . . ?
C23B O2B Pt1B 125.0(7) . . ?
C1B N1B Pt1B 127.0(6) . . ?
C1B N1B C2B 115.0(7) . . ?
C2B N1B Pt1B 117.8(6) . . ?
C1B N2B H2B 118.1 . . ?
C1B N2B C8B 123.9(7) . . ?
C8B N2B H2B 118.1 . . ?
C1B N3B H3B 114.2 . . ?
C1B N3B C14B 131.5(8) . . ?
C14B N3B H3B 114.2 . . ?
N1B C1B N2B 122.9(8) . . ?
N1B C1B N3B 122.0(8) . . ?
N3B C1B N2B 115.1(8) . . ?
C3B C2B N1B 119.1(12) . . ?
C3B C2B C7B 123.6(11) . . ?
C7B C2B N1B 117.2(11) . . ?
C2B C3B H3BA 122.1 . . ?
C2B C3B C4B 115.8(12) . . ?
C4B C3B H3BA 122.1 . . ?
C3B C4B H4B 118.4 . . ?
C3B C4B C5B 123.1(12) . . ?
C5B C4B H4B 118.4 . . ?
C4B C5B C5" 119.0(14) . . ?
C6B C5B C4B 117.1(11) . . ?
C6B C5B C5" 123.9(14) . . ?
C5B C6B H6B 119.3 . . ?
C7B C6B C5B 121.3(13) . . ?
C7B C6B H6B 119.3 . . ?
C2B C7B C6B 119.1(12) . . ?
C2B C7B C7" 123.1(11) . . ?
C6B C7B C7" 117.8(13) . . ?
C5B C5" H5"A 109.5 . . ?
C5B C5" H5"B 109.5 . . ?
C5B C5" H5"C 109.5 . . ?
H5"A C5" H5"B 109.5 . . ?
H5"A C5" H5"C 109.5 . . ?
H5"B C5" H5"C 109.5 . . ?
C7B C7" H7"A 109.5 . . ?
C7B C7" H7"B 109.5 . . ?
C7B C7" H7"C 109.5 . . ?
H7"A C7" H7"B 109.5 . . ?
H7"A C7" H7"C 109.5 . . ?
H7"B C7" H7"C 109.5 . . ?
C9B C8B N2B 118.6(10) . . ?
C13B C8B N2B 121.7(11) . . ?
C13B C8B C9B 119.7(9) . . ?
C8B C9B H9B 119.8 . . ?
C8B C9B C10B 120.4(9) . . ?
C10B C9B H9B 119.8 . . ?
C9B C10B H10B 120.4 . . ?
C11B C10B C9B 119.1(11) . . ?
C11B C10B H10B 120.4 . . ?
C10B C11B C11" 119.4(11) . . ?
C12B C11B C10B 119.6(10) . . ?
C12B C11B C11" 121.0(10) . . ?
C11B C12B H12B 118.6 . . ?
C11B C12B C13B 122.8(10) . . ?
C13B C12B H12B 118.6 . . ?
C8B C13B C12B 118.2(10) . . ?
C8B C13B C13" 120.2(10) . . ?
C12B C13B C13" 121.6(10) . . ?
C11B C11" H11D 109.5 . . ?
C11B C11" H11E 109.5 . . ?
C11B C11" H11F 109.5 . . ?
H11D C11" H11E 109.5 . . ?
H11D C11" H11F 109.5 . . ?
H11E C11" H11F 109.5 . . ?
C13B C13" H13D 109.5 . . ?
C13B C13" H13E 109.5 . . ?
C13B C13" H13F 109.5 . . ?
H13D C13" H13E 109.5 . . ?
H13D C13" H13F 109.5 . . ?
H13E C13" H13F 109.5 . . ?
N3B C14B C15B 121.2(8) . . ?
N3B C14B C19B 116.7(8) . . ?
C19B C14B C15B 122.1(9) . . ?
C14B C15B Pt1B 123.3(6) . . ?
C16B C15B Pt1B 120.7(7) . . ?
C16B C15B C14B 116.0(8) . . ?
C15B C16B H16B 118.8 . . ?
C17B C16B C15B 122.4(9) . . ?
C17B C16B H16B 118.8 . . ?
C16B C17B C17" 118.5(9) . . ?
C18B C17B C16B 118.9(9) . . ?
C18B C17B C17" 122.6(10) . . ?
C17B C18B H18B 119.1 . . ?
C17B C18B C19B 121.9(9) . . ?
C19B C18B H18B 119.1 . . ?
C14B C19B C19" 120.9(9) . . ?
C18B C19B C14B 118.7(9) . . ?
C18B C19B C19" 120.3(8) . . ?
C17B C17" H17D 109.5 . . ?
C17B C17" H17E 109.5 . . ?
C17B C17" H17F 109.5 . . ?
H17D C17" H17E 109.5 . . ?
H17D C17" H17F 109.5 . . ?
H17E C17" H17F 109.5 . . ?
C19B C19" H19D 109.5 . . ?
C19B C19" H19E 109.5 . . ?
C19B C19" H19F 109.5 . . ?
H19D C19" H19E 109.5 . . ?
H19D C19" H19F 109.5 . . ?
H19E C19" H19F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C21B C20B H20D 109.5 . . ?
C21B C20B H20E 109.5 . . ?
C21B C20B H20F 109.5 . . ?
O1B C21B C20B 113.7(9) . . ?
O1B C21B C22B 126.4(9) . . ?
C22B C21B C20B 119.9(10) . . ?
C21B C22B H22B 116.2 . . ?
C23B C22B C21B 127.5(10) . . ?
C23B C22B H22B 116.2 . . ?
O2B C23B C22B 125.5(11) . . ?
O2B C23B C24B 113.9(9) . . ?
C22B C23B C24B 120.6(10) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C25 C26 C27 115.2(14) . . ?
C25 C26 C31 115.4(14) . . ?
C27 C26 C31 129.3(14) . . ?
C26 C27 H27 122.2 . . ?
C28 C27 C26 115.5(13) . . ?
C28 C27 H27 122.2 . . ?
C27 C28 H28 121.5 . . ?
C27 C28 C29 116.9(14) . . ?
C29 C28 H28 121.5 . . ?
C28 C29 H29 118.0 . . ?
C30 C29 C28 124.0(15) . . ?
C30 C29 H29 118.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(14) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 123.2 . . ?
C30 C31 C26 113.6(13) . . ?
C30 C31 H31 123.2 . . ?

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
Pt1A O1A C21A C20A 177.1(5) . . . . ?
Pt1A O1A C21A C22A -6.7(12) . . . . ?
Pt1A O2A C23A C22A 9.6(15) . . . . ?
Pt1A O2A C23A C24A -173.0(6) . . . . ?
Pt1A N1A C1A N2A -177.9(6) . . . . ?
Pt1A N1A C1A N3A 3.9(14) . . . . ?
Pt1A N1A C2A C3A 89.8(11) . . . . ?
Pt1A N1A C2A C7A -88.5(10) . . . . ?
Pt1A C15A C16A C17A 178.8(6) . . . . ?
O1A C21A C22A C23A -4.0(15) . . . . ?
N1A C2A C3A C4A 179.4(10) . . . . ?
N1A C2A C7A C6A -179.4(10) . . . . ?
N1A C2A C7A C7' -1.0(18) . . . . ?
N2A C8A C9A C10A 178.5(9) . . . . ?
N2A C8A C13A C12A -177.7(9) . . . . ?
N2A C8A C13A C13' 0.3(14) . . . . ?
N3A C14A C15A Pt1A 5.8(12) . . . . ?
N3A C14A C15A C16A -176.4(7) . . . . ?
N3A C14A C19A C18A 176.5(8) . . . . ?
N3A C14A C19A C19' -4.8(13) . . . . ?
C1A N1A C2A C3A -86.7(12) . . . . ?
C1A N1A C2A C7A 95.1(12) . . . . ?
C1A N2A C8A C9A -101.0(12) . . . . ?
C1A N2A C8A C13A 79.4(12) . . . . ?
C1A N3A C14A C15A -17.0(15) . . . . ?
C1A N3A C14A C19A 164.7(9) . . . . ?
C2A N1A C1A N2A -1.8(14) . . . . ?
C2A N1A C1A N3A 180.0(9) . . . . ?
C2A C3A C4A C5A 1.3(19) . . . . ?
C3A C2A C7A C6A 2.4(19) . . . . ?
C3A C2A C7A C7' -179.2(11) . . . . ?
C3A C4A C5A C6A 0(2) . . . . ?
C3A C4A C5A C5' -177.1(11) . . . . ?
C4A C5A C6A C7A -0.2(19) . . . . ?
C5A C6A C7A C2A -0.9(19) . . . . ?
C5A C6A C7A C7' -179.5(11) . . . . ?
C7A C2A C3A C4A -2.5(17) . . . . ?
C5' C5A C6A C7A 176.9(11) . . . . ?
C8A N2A C1A N1A -179.8(9) . . . . ?
C8A N2A C1A N3A -1.5(14) . . . . ?
C8A C9A C10A C11A -0.6(16) . . . . ?
C9A C8A C13A C12A 2.7(14) . . . . ?
C9A C8A C13A C13' -179.2(9) . . . . ?
C9A C10A C11A C12A 2.0(14) . . . . ?
C9A C10A C11A C11' -178.5(9) . . . . ?
C10A C11A C12A C13A -1.1(15) . . . . ?
C11A C12A C13A C8A -1.3(15) . . . . ?
C11A C12A C13A C13' -179.3(9) . . . . ?
C13A C8A C9A C10A -1.9(15) . . . . ?
C11' C11A C12A C13A 179.4(9) . . . . ?
C14A N3A C1A N1A 11.8(16) . . . . ?
C14A N3A C1A N2A -166.6(9) . . . . ?
C14A C15A C16A C17A 1.0(12) . . . . ?
C15A C14A C19A C18A -1.8(15) . . . . ?
C15A C14A C19A C19' 176.9(9) . . . . ?
C15A C16A C17A C18A -3.7(13) . . . . ?
C15A C16A C17A C17' 176.7(8) . . . . ?
C16A C17A C18A C19A 3.7(15) . . . . ?
C17A C18A C19A C14A -1.2(15) . . . . ?
C17A C18A C19A C19' -179.8(9) . . . . ?
C19A C14A C15A Pt1A -175.9(7) . . . . ?
C19A C14A C15A C16A 1.8(13) . . . . ?
C17' C17A C18A C19A -176.7(9) . . . . ?
C20A C21A C22A C23A 172.0(8) . . . . ?
C21A C22A C23A O2A 2.2(16) . . . . ?
C21A C22A C23A C24A -175.1(9) . . . . ?
Pt1B O1B C21B C20B 178.6(6) . . . . ?
Pt1B O1B C21B C22B -0.3(16) . . . . ?
Pt1B O2B C23B C22B 1.2(17) . . . . ?
Pt1B O2B C23B C24B 179.9(7) . . . . ?
Pt1B N1B C1B N2B 169.9(7) . . . . ?
Pt1B N1B C1B N3B -9.1(14) . . . . ?
Pt1B N1B C2B C3B 87.9(9) . . . . ?
Pt1B N1B C2B C7B -87.9(11) . . . . ?
Pt1B C15B C16B C17B -178.5(7) . . . . ?
O1B C21B C22B C23B -3(2) . . . . ?
N1B C2B C3B C4B -177.5(8) . . . . ?
N1B C2B C7B C6B 178.2(8) . . . . ?
N1B C2B C7B C7" -2.0(16) . . . . ?
N2B C8B C9B C10B 174.7(8) . . . . ?
N2B C8B C13B C12B -174.5(8) . . . . ?
N2B C8B C13B C13" 5.8(14) . . . . ?
N3B C14B C15B Pt1B 0.4(13) . . . . ?
N3B C14B C15B C16B 180.0(8) . . . . ?
N3B C14B C19B C18B 178.6(9) . . . . ?
N3B C14B C19B C19" -2.5(14) . . . . ?
C1B N1B C2B C3B -96.6(12) . . . . ?
C1B N1B C2B C7B 87.6(11) . . . . ?
C1B N2B C8B C9B 92.6(12) . . . . ?
C1B N2B C8B C13B -90.8(12) . . . . ?
C1B N3B C14B C15B 13.2(16) . . . . ?
C1B N3B C14B C19B -164.9(10) . . . . ?
C2B N1B C1B N2B -5.1(15) . . . . ?
C2B N1B C1B N3B 175.9(10) . . . . ?
C2B C3B C4B C5B 0.1(16) . . . . ?
C3B C2B C7B C6B 2.5(17) . . . . ?
C3B C2B C7B C7" -177.7(9) . . . . ?
C3B C4B C5B C6B 1.1(17) . . . . ?
C3B C4B C5B C5" -177.3(9) . . . . ?
C4B C5B C6B C7B -0.5(16) . . . . ?
C5B C6B C7B C2B -1.2(16) . . . . ?
C5B C6B C7B C7" 179.0(9) . . . . ?
C7B C2B C3B C4B -2.0(15) . . . . ?
C5" C5B C6B C7B 177.8(10) . . . . ?
C8B N2B C1B N1B 174.4(10) . . . . ?
C8B N2B C1B N3B -6.5(15) . . . . ?
C8B C9B C10B C11B -1.3(14) . . . . ?
C9B C8B C13B C12B 2.0(14) . . . . ?
C9B C8B C13B C13" -177.8(10) . . . . ?
C9B C10B C11B C12B 4.4(15) . . . . ?
C9B C10B C11B C11" -176.4(8) . . . . ?
C10B C11B C12B C13B -4.5(16) . . . . ?
C11B C12B C13B C8B 1.2(16) . . . . ?
C11B C12B C13B C13" -179.1(10) . . . . ?
C13B C8B C9B C10B -1.9(14) . . . . ?
C11" C11B C12B C13B 176.3(9) . . . . ?
C14B N3B C1B N1B -8.7(17) . . . . ?
C14B N3B C1B N2B 172.1(9) . . . . ?
C14B C15B C16B C17B 1.8(14) . . . . ?
C15B C14B C19B C18B 0.5(15) . . . . ?
C15B C14B C19B C19" 179.4(9) . . . . ?
C15B C16B C17B C18B -0.2(15) . . . . ?
C15B C16B C17B C17" 179.5(9) . . . . ?
C16B C17B C18B C19B -1.4(16) . . . . ?
C17B C18B C19B C14B 1.3(16) . . . . ?
C17B C18B C19B C19" -177.6(10) . . . . ?
C19B C14B C15B Pt1B 178.4(7) . . . . ?
C19B C14B C15B C16B -2.0(14) . . . . ?
C17" C17B C18B C19B 178.8(10) . . . . ?
C20B C21B C22B C23B 177.9(11) . . . . ?
C21B C22B C23B O2B 3(2) . . . . ?
C21B C22B C23B C24B -175.9(11) . . . . ?
C25 C26 C27 C28 -174.3(19) . . . . ?
C25 C26 C31 C30 179.8(18) . . . . ?
C26 C27 C28 C29 -10(4) . . . . ?
C27 C26 C31 C30 -2(3) . . . . ?
C27 C28 C29 C30 9(6) . . . . ?
C28 C29 C30 C31 -3(7) . . . . ?
C29 C30 C31 C26 -1(4) . . . . ?
C31 C26 C27 C28 7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_Complex-13          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 22 Note 
RESPONSE: The Diffraction Reflection Theta(Min) is  3.1730 Deg. 
All Reflections with a Theta Value below 3.1730 Deg are Excluded.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex-12
_database_code_depnum_ccdc_archive 'CCDC 1887646'
loop_
_audit_author_name
_audit_author_address
'Vasudha Thakur'
;Department of Chemistry, University of Delhi, Delhi
India
;
_audit_update_record             
;
2018-12-28 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Complex-12          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 22 Note 
RESPONSE: The Diffraction Reflection Theta(Min) is 3.3118 Deg. 
All Reflections with a Theta Value below 3.3118 Deg are Excluded.
;
_vrf_PLAT973_Complex-12          
;
PROBLEM: Check Calcd Positive Resid. Density on Pt1A 1.56 eA-3 
RESPONSE: To the best of our knowledge, All the atoms have been
Properly Assigned and no twinning disorder is present in the Crystal 
Structure. So, this alert may be safely ignored.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H29 N3 O2 Pt'
_chemical_formula_sum            'C27 H29 N3 O2 Pt'
_chemical_formula_weight         622.62

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   11.0129(7)
_cell_length_b                   11.7585(8)
_cell_length_c                   20.8975(11)
_cell_angle_alpha                105.026(5)
_cell_angle_beta                 96.671(5)
_cell_angle_gamma                95.534(5)
_cell_volume                     2573.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3595
_cell_measurement_theta_min      3.7320
_cell_measurement_theta_max      19.2450

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.480
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.947
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            35935
_diffrn_reflns_av_unetI/netI     0.1759
_diffrn_reflns_av_R_equivalents  0.1319
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.312
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10493
_reflns_number_gt                5172
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXL-2016
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  Wingx-2014
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0084P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10493
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.985
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.142

